Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_chloroform.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-115839.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= 115841. 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=chloroform) ---------------------------------------------------------------------- 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=7,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74666699 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08678 -24.81687 -24.80673 -19.23061 -14.50716 Alpha occ. eigenvalues -- -14.44268 -14.41206 -14.40606 -14.40421 -10.34095 Alpha occ. eigenvalues -- -10.33696 -10.32611 -10.31709 -10.31339 -10.29500 Alpha occ. eigenvalues -- -10.29445 -10.29011 -10.28834 -10.28573 -10.28182 Alpha occ. eigenvalues -- -10.27448 -10.26937 -10.26700 -10.26571 -10.26267 Alpha occ. eigenvalues -- -10.25995 -10.25899 -10.25778 -10.25478 -10.25216 Alpha occ. eigenvalues -- -10.22808 -8.05531 -5.99224 -5.98866 -5.98604 Alpha occ. eigenvalues -- -1.27315 -1.26828 -1.13265 -1.07123 -1.01121 Alpha occ. eigenvalues -- -0.94946 -0.94021 -0.90876 -0.90754 -0.88497 Alpha occ. eigenvalues -- -0.85468 -0.83733 -0.82614 -0.79910 -0.79179 Alpha occ. eigenvalues -- -0.79110 -0.77220 -0.75471 -0.69766 -0.68118 Alpha occ. eigenvalues -- -0.66333 -0.66267 -0.66077 -0.64887 -0.63000 Alpha occ. eigenvalues -- -0.62327 -0.61101 -0.58866 -0.58007 -0.56858 Alpha occ. eigenvalues -- -0.56282 -0.55830 -0.54111 -0.53775 -0.51845 Alpha occ. eigenvalues -- -0.51524 -0.50565 -0.49795 -0.49385 -0.48818 Alpha occ. eigenvalues -- -0.48390 -0.47631 -0.46799 -0.46523 -0.45948 Alpha occ. eigenvalues -- -0.45526 -0.45230 -0.44973 -0.44738 -0.44153 Alpha occ. eigenvalues -- -0.43102 -0.42075 -0.41837 -0.40837 -0.40515 Alpha occ. eigenvalues -- -0.39292 -0.39029 -0.38695 -0.38103 -0.37960 Alpha occ. eigenvalues -- -0.37685 -0.37539 -0.37301 -0.36760 -0.36189 Alpha occ. eigenvalues -- -0.34866 -0.34145 -0.32003 -0.31348 -0.30913 Alpha occ. eigenvalues -- -0.30611 -0.29760 -0.29042 -0.28665 -0.28432 Alpha occ. eigenvalues -- -0.27727 -0.26262 -0.24191 Alpha virt. eigenvalues -- -0.06322 -0.02903 -0.01430 -0.01209 -0.00367 Alpha virt. eigenvalues -- 0.00072 0.01472 0.03828 0.04043 0.04760 Alpha virt. eigenvalues -- 0.08479 0.09019 0.10341 0.11069 0.11263 Alpha virt. eigenvalues -- 0.12669 0.13103 0.13334 0.14161 0.14957 Alpha virt. eigenvalues -- 0.15136 0.15466 0.15812 0.16034 0.17169 Alpha virt. eigenvalues -- 0.17534 0.17807 0.17985 0.18766 0.18848 Alpha virt. eigenvalues -- 0.19317 0.20185 0.20574 0.21240 0.21726 Alpha virt. eigenvalues -- 0.22130 0.22479 0.23005 0.24055 0.24797 Alpha virt. eigenvalues -- 0.25512 0.25811 0.26429 0.27365 0.27942 Alpha virt. eigenvalues -- 0.29381 0.30433 0.30647 0.31225 0.32631 Alpha virt. eigenvalues -- 0.33486 0.33899 0.34925 0.35847 0.37182 Alpha virt. eigenvalues -- 0.38063 0.38640 0.39322 0.40656 0.41139 Alpha virt. eigenvalues -- 0.43948 0.44294 0.45364 0.45738 0.48745 Alpha virt. eigenvalues -- 0.49304 0.50589 0.50984 0.51522 0.52410 Alpha virt. eigenvalues -- 0.52573 0.53154 0.53448 0.54043 0.54710 Alpha virt. eigenvalues -- 0.54819 0.55151 0.55495 0.55662 0.56897 Alpha virt. eigenvalues -- 0.57588 0.58025 0.58143 0.58935 0.59074 Alpha virt. eigenvalues -- 0.59379 0.59790 0.59993 0.60461 0.60979 Alpha virt. eigenvalues -- 0.61437 0.61845 0.62594 0.62847 0.63550 Alpha virt. eigenvalues -- 0.64392 0.65417 0.65868 0.66339 0.66473 Alpha virt. eigenvalues -- 0.66748 0.66937 0.67267 0.67393 0.68490 Alpha virt. eigenvalues -- 0.69282 0.70738 0.71796 0.71977 0.73320 Alpha virt. eigenvalues -- 0.73637 0.74394 0.75277 0.75585 0.76402 Alpha virt. eigenvalues -- 0.77498 0.78055 0.78903 0.79194 0.79640 Alpha virt. eigenvalues -- 0.79900 0.80532 0.80623 0.81375 0.81753 Alpha virt. eigenvalues -- 0.82474 0.82980 0.83328 0.83663 0.84335 Alpha virt. eigenvalues -- 0.84672 0.85069 0.85479 0.86465 0.86905 Alpha virt. eigenvalues -- 0.87717 0.88034 0.88640 0.88910 0.89212 Alpha virt. eigenvalues -- 0.89714 0.90360 0.90922 0.91344 0.92079 Alpha virt. eigenvalues -- 0.93269 0.94271 0.94757 0.95748 0.96220 Alpha virt. eigenvalues -- 0.96278 0.96826 0.98280 0.98999 0.99468 Alpha virt. eigenvalues -- 1.00151 1.00607 1.01060 1.02589 1.03277 Alpha virt. eigenvalues -- 1.04574 1.05707 1.06071 1.08100 1.09795 Alpha virt. eigenvalues -- 1.11220 1.12594 1.13414 1.14340 1.14689 Alpha virt. eigenvalues -- 1.15809 1.16295 1.17418 1.17717 1.18617 Alpha virt. eigenvalues -- 1.19414 1.19973 1.21884 1.22574 1.22801 Alpha virt. eigenvalues -- 1.23521 1.23939 1.25791 1.26354 1.28274 Alpha virt. eigenvalues -- 1.29013 1.29197 1.30594 1.31415 1.31983 Alpha virt. eigenvalues -- 1.33281 1.33568 1.34918 1.35772 1.36589 Alpha virt. eigenvalues -- 1.37294 1.37631 1.37902 1.38364 1.38543 Alpha virt. eigenvalues -- 1.39022 1.39611 1.40066 1.40621 1.42058 Alpha virt. eigenvalues -- 1.43639 1.43739 1.44257 1.45209 1.45949 Alpha virt. eigenvalues -- 1.47194 1.48173 1.49182 1.50089 1.50696 Alpha virt. eigenvalues -- 1.52317 1.52371 1.52855 1.54020 1.55172 Alpha virt. eigenvalues -- 1.57521 1.59332 1.60552 1.63404 1.63813 Alpha virt. eigenvalues -- 1.65403 1.66342 1.68545 1.69466 1.71072 Alpha virt. eigenvalues -- 1.72605 1.74126 1.75527 1.75892 1.76281 Alpha virt. eigenvalues -- 1.77185 1.77684 1.78009 1.79029 1.80423 Alpha virt. eigenvalues -- 1.80908 1.81105 1.81719 1.82137 1.82579 Alpha virt. eigenvalues -- 1.82651 1.83792 1.85502 1.86335 1.86972 Alpha virt. eigenvalues -- 1.87912 1.89213 1.89997 1.90763 1.91921 Alpha virt. eigenvalues -- 1.92280 1.92819 1.93424 1.93927 1.94048 Alpha virt. eigenvalues -- 1.94301 1.94860 1.95885 1.96587 1.97338 Alpha virt. eigenvalues -- 1.97449 1.98568 1.98794 1.99020 2.00778 Alpha virt. eigenvalues -- 2.01553 2.01673 2.03446 2.04525 2.05907 Alpha virt. eigenvalues -- 2.06218 2.06941 2.06988 2.07432 2.09181 Alpha virt. eigenvalues -- 2.09439 2.10573 2.11391 2.11960 2.12935 Alpha virt. eigenvalues -- 2.13187 2.13682 2.15279 2.15994 2.17162 Alpha virt. eigenvalues -- 2.18487 2.19357 2.21124 2.22366 2.23124 Alpha virt. eigenvalues -- 2.23825 2.24945 2.25506 2.26426 2.26818 Alpha virt. eigenvalues -- 2.27785 2.28240 2.28719 2.29387 2.30408 Alpha virt. eigenvalues -- 2.30792 2.31722 2.31915 2.33114 2.33984 Alpha virt. eigenvalues -- 2.35666 2.36075 2.36602 2.37909 2.38758 Alpha virt. eigenvalues -- 2.39679 2.40630 2.40813 2.41722 2.42255 Alpha virt. eigenvalues -- 2.43079 2.44769 2.46152 2.46611 2.47649 Alpha virt. eigenvalues -- 2.48668 2.49867 2.50028 2.50967 2.51176 Alpha virt. eigenvalues -- 2.51986 2.53465 2.54897 2.55172 2.56497 Alpha virt. eigenvalues -- 2.57824 2.57970 2.58650 2.59318 2.59588 Alpha virt. eigenvalues -- 2.59687 2.60310 2.61232 2.62105 2.62410 Alpha virt. eigenvalues -- 2.62630 2.64984 2.65676 2.66793 2.67251 Alpha virt. eigenvalues -- 2.68366 2.69617 2.69952 2.70216 2.70827 Alpha virt. eigenvalues -- 2.72902 2.73965 2.76054 2.76907 2.77164 Alpha virt. eigenvalues -- 2.78305 2.79583 2.80540 2.81322 2.83650 Alpha virt. eigenvalues -- 2.84382 2.84747 2.85590 2.88056 2.89919 Alpha virt. eigenvalues -- 2.90797 2.92512 2.92543 2.95128 2.95768 Alpha virt. eigenvalues -- 2.97822 2.99462 3.02810 3.05739 3.06416 Alpha virt. eigenvalues -- 3.06989 3.08385 3.10259 3.11838 3.14155 Alpha virt. eigenvalues -- 3.15265 3.19579 3.20349 3.21027 3.21387 Alpha virt. eigenvalues -- 3.25523 3.27109 3.28235 3.32077 3.33359 Alpha virt. eigenvalues -- 3.37327 3.37823 3.40468 3.41906 3.47292 Alpha virt. eigenvalues -- 3.48410 3.49234 3.49684 3.51610 3.53777 Alpha virt. eigenvalues -- 3.55861 3.57883 3.58795 3.80012 3.81354 Alpha virt. eigenvalues -- 3.85717 3.98521 4.04710 4.07956 4.09599 Alpha virt. eigenvalues -- 4.10548 4.12015 4.16173 4.16802 4.17570 Alpha virt. eigenvalues -- 4.19685 4.21025 4.24680 4.30618 4.34125 Alpha virt. eigenvalues -- 4.38231 4.38858 4.43538 4.44696 4.45348 Alpha virt. eigenvalues -- 4.46071 4.50426 4.55172 4.61660 4.66086 Alpha virt. eigenvalues -- 4.66279 4.78406 4.88748 4.93196 5.34745 Alpha virt. eigenvalues -- 5.72916 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.339457 -0.000057 -0.000000 -0.000007 0.000012 -0.082995 2 F -0.000057 9.105154 -0.000001 0.000014 -0.000582 -0.000000 3 F -0.000000 -0.000001 9.079772 0.000000 -0.000000 -0.000000 4 O -0.000007 0.000014 0.000000 8.225722 -0.005529 0.003644 5 N 0.000012 -0.000582 -0.000000 -0.005529 6.775463 0.000010 6 N -0.082995 -0.000000 -0.000000 0.003644 0.000010 6.891397 7 N -0.000002 -0.000003 -0.000000 -0.018163 0.258529 0.000003 8 N 0.000000 0.000003 -0.000000 -0.000017 -0.075426 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001858 0.000752 0.000000 0.226063 -0.038083 -0.003241 11 C -0.065652 -0.006050 -0.000000 -0.065098 0.003885 -0.064963 12 C 0.002410 -0.003590 -0.000000 -0.044336 0.227818 -0.003989 13 C -0.000213 -0.059139 0.000018 -0.056301 -0.009658 0.000042 14 C 0.003281 0.000094 -0.000000 -0.004027 -0.000085 -0.006514 15 C 0.295005 -0.000038 0.000000 -0.003714 0.000332 0.441572 16 C -0.000065 0.271516 0.003395 0.003118 -0.000155 -0.000001 17 C 0.000004 0.003006 0.003271 -0.008331 0.000926 0.000002 18 C -0.090540 -0.000000 -0.000000 0.000320 -0.000005 0.433242 19 C -0.000001 -0.037183 -0.037517 -0.000052 -0.000038 0.000000 20 C -0.000000 -0.000024 -0.041397 0.000933 0.000000 0.000000 21 C -0.000001 0.000111 0.000000 -0.000230 0.381517 -0.000000 22 C 0.319926 0.000000 0.000000 -0.000010 -0.000000 -0.112258 23 C -0.000000 0.002575 0.289065 -0.000016 0.000014 0.000000 24 C 0.002879 -0.000000 -0.000000 0.000018 -0.000000 -0.067963 25 C 0.000000 -0.000000 0.000000 0.000276 -0.111255 -0.000000 26 C 0.000247 0.000000 0.000000 0.000000 0.000000 0.004785 27 C 0.000150 -0.000000 0.000000 -0.000085 0.000000 -0.008686 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 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000917 0.013253 0.000000 0.003207 -0.000017 0.003817 33 H -0.001705 0.000158 0.000000 -0.000479 -0.037343 0.002211 34 H 0.001509 0.012593 0.000000 0.003514 -0.033691 0.000170 35 H 0.000238 -0.000002 -0.000000 0.007836 -0.000002 0.007412 36 H -0.000182 0.000006 0.000000 -0.000399 -0.000001 0.000257 37 H 0.001100 -0.000000 0.000000 0.000213 0.000001 -0.000336 38 H 0.000013 0.000002 0.000000 0.288411 -0.008819 0.000034 39 H 0.000000 -0.000020 -0.000021 0.020973 0.000046 -0.000000 40 H 0.000000 -0.000467 -0.001561 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000923 0.000004 -0.000001 0.000000 42 H -0.000001 0.000480 0.000000 0.000001 -0.042094 -0.000000 43 H -0.029041 0.000000 -0.000000 -0.000000 0.000000 0.003922 44 H 0.000000 -0.000000 0.000000 0.000005 0.005029 -0.000000 45 H -0.000038 0.000000 0.000000 0.000000 -0.000000 0.000012 46 H 0.000126 -0.000000 -0.000000 0.000381 -0.000000 0.017374 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 -0.001858 -0.065652 0.002410 2 F -0.000003 0.000003 0.000000 0.000752 -0.006050 -0.003590 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018163 -0.000017 -0.000000 0.226063 -0.065098 -0.044336 5 N 0.258529 -0.075426 0.000000 -0.038083 0.003885 0.227818 6 N 0.000003 0.000000 -0.000000 -0.003241 -0.064963 -0.003989 7 N 6.841307 -0.063900 -0.000000 -0.000237 0.000000 -0.058432 8 N -0.063900 6.747375 0.000000 -0.000181 0.000001 0.005350 9 N -0.000000 0.000000 6.724829 -0.000000 0.000000 0.000000 10 C -0.000237 -0.000181 -0.000000 4.955711 0.347459 0.337739 11 C 0.000000 0.000001 0.000000 0.347459 5.166354 -0.055073 12 C -0.058432 0.005350 0.000000 0.337739 -0.055073 5.070016 13 C -0.001068 -0.000417 -0.000000 0.283088 -0.069832 -0.069447 14 C -0.000001 -0.000000 -0.000000 -0.046761 0.355060 0.005330 15 C -0.000023 -0.000000 0.000000 -0.040492 0.321195 -0.008109 16 C -0.000022 -0.000065 0.000000 -0.050888 -0.000237 -0.004857 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 0.000183 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 -0.000101 -0.000000 -0.000000 0.000000 0.000000 43 H 0.465879 -0.000000 0.002329 -0.000010 -0.000001 0.000000 44 H -0.000000 0.497983 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002329 -0.000000 0.536488 -0.000133 -0.004221 0.000015 46 H -0.000010 -0.000000 -0.000133 0.514733 0.000014 -0.004109 47 H -0.000001 0.000000 -0.004221 0.000014 0.517503 -0.000134 48 H 0.000000 0.000000 0.000015 -0.004109 -0.000134 0.518186 Mulliken charges: 1 1 S 0.306896 2 F -0.302564 3 F -0.294103 4 O -0.577857 5 N -0.290797 6 N -0.459649 7 N -0.325006 8 N -0.505673 9 N -0.521667 10 C 0.216841 11 C -0.151670 12 C -0.116193 13 C -0.016578 14 C -0.382731 15 C 0.030296 16 C 0.341288 17 C -0.149328 18 C 0.257399 19 C -0.243027 20 C -0.192706 21 C 0.278034 22 C -0.395418 23 C 0.363848 24 C 0.046492 25 C 0.209289 26 C -0.155282 27 C -0.144588 28 C -0.117660 29 C -0.111799 30 C 0.034237 31 C 0.275177 32 H 0.161584 33 H 0.198541 34 H 0.181221 35 H 0.167294 36 H 0.144970 37 H 0.145500 38 H 0.351222 39 H 0.164205 40 H 0.177896 41 H 0.165314 42 H 0.194348 43 H 0.199285 44 H 0.173887 45 H 0.155629 46 H 0.170973 47 H 0.171477 48 H 0.171154 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.306896 2 F -0.302564 3 F -0.294103 4 O -0.226636 5 N -0.290797 6 N -0.459649 7 N -0.325006 8 N -0.505673 9 N -0.521667 10 C 0.216841 11 C 0.009914 12 C 0.263569 13 C -0.016578 14 C 0.075033 15 C 0.030296 16 C 0.341288 17 C 0.014876 18 C 0.257399 19 C -0.065131 20 C -0.027392 21 C 0.472382 22 C -0.196132 23 C 0.363848 24 C 0.046492 25 C 0.383176 26 C 0.000347 27 C 0.026385 28 C 0.053817 29 C 0.059355 30 C 0.034237 31 C 0.275177 Electronic spatial extent (au): = 17292.0854 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0797 Y= -3.2021 Z= 4.9765 Tot= 7.7989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -247.1948 YY= -190.1860 ZZ= -166.1800 XY= -5.2471 XZ= 24.9072 YZ= -5.9471 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0079 YY= 11.0009 ZZ= 35.0070 XY= -5.2471 XZ= 24.9072 YZ= -5.9471 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -588.9940 YYY= 11.1365 ZZZ= -39.8467 XYY= 10.3744 XXY= -141.8442 XXZ= 214.6875 XZZ= -27.9282 YZZ= 14.5239 YYZ= -36.5529 XYZ= 22.3556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24968.9582 YYYY= -2983.0219 ZZZZ= -1931.5876 XXXY= -729.4970 XXXZ= 1585.2340 YYYX= 334.2034 YYYZ= 51.4431 ZZZX= 36.7779 ZZZY= 154.7724 XXYY= -3863.4917 XXZZ= -3340.8144 YYZZ= -810.2466 XXYZ= 96.6370 YYXZ= 56.5039 ZZXY= -49.0225 N-N= 3.099006727249D+03 E-N=-1.039769697929D+04 KE= 1.781247609357D+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 0.000887626 0.000420927 -0.000999203 2 9 -0.000310254 -0.000018623 -0.001325955 3 9 -0.001739048 -0.000225502 -0.000470045 4 8 0.001074646 0.001022956 -0.001450109 5 7 -0.001455843 0.000826683 0.000768245 6 7 0.000672668 0.000341763 -0.001393035 7 7 -0.000632056 0.001055374 0.000209644 8 7 -0.000178489 0.000922692 -0.000866638 9 7 0.000939696 0.000327946 -0.000440436 10 6 -0.001038924 -0.000602559 0.001702412 11 6 -0.000386390 0.000011050 0.000351731 12 6 0.000079635 -0.000949680 0.000592403 13 6 0.000261964 0.000109239 -0.000409352 14 6 -0.000117408 -0.000009010 0.000327031 15 6 -0.001373299 -0.000638389 0.001741284 16 6 0.000329850 -0.000256649 0.001590299 17 6 0.000482046 -0.000001476 0.000203266 18 6 0.000172592 -0.000051066 0.000522545 19 6 -0.000577047 -0.000074476 -0.000026960 20 6 -0.000800069 0.000064447 -0.000690445 21 6 0.001109707 -0.003457071 0.002174848 22 6 -0.000017944 -0.000181981 0.000097305 23 6 0.002599573 0.000278752 0.000819351 24 6 -0.000505301 -0.000047060 0.000161565 25 6 0.001028769 0.001074197 -0.002405079 26 6 0.000397977 -0.000356286 0.001010495 27 6 0.000261183 0.000091481 -0.000178912 28 6 0.001036915 -0.000036155 0.000604690 29 6 -0.000150859 0.000538078 -0.001702698 30 6 -0.000236888 -0.000094285 0.000148967 31 6 -0.001681942 -0.000531472 0.000647584 32 1 0.000322860 0.000022547 -0.000365513 33 1 -0.000292554 0.000285914 0.000334284 34 1 0.000239254 0.000271178 -0.000179172 35 1 -0.000062094 -0.000388695 -0.000311958 36 1 0.000089702 -0.000054232 -0.000027976 37 1 -0.000108521 0.000066125 -0.000002389 38 1 -0.000578870 -0.000083907 -0.000275905 39 1 -0.000484162 0.000124329 -0.000309959 40 1 0.000043683 -0.000022958 0.000209086 41 1 0.000227063 0.000052654 -0.000201733 42 1 0.000245635 -0.000058914 0.000031261 43 1 0.000025321 -0.000084979 0.000266311 44 1 0.000077826 0.000076660 -0.000251837 45 1 0.000171570 0.000185747 -0.000214905 46 1 0.000603993 0.000268584 -0.000357455 47 1 -0.000295430 -0.000172647 0.000379298 48 1 -0.000358359 -0.000041252 -0.000036235 ------------------------------------------------------------------- Cartesian Forces: Max 0.003457071 RMS 0.000766437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002891275 RMS 0.000492910 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=-4.08470157D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06486316 RMS(Int)= 0.00111828 Iteration 2 RMS(Cart)= 0.00212048 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30741 -0.00067 0.00000 -0.00213 -0.00213 3.30527 R2 3.23730 -0.00070 0.00000 -0.00238 -0.00238 3.23492 R3 2.55707 -0.00134 0.00000 -0.00247 -0.00247 2.55460 R4 2.52469 0.00181 0.00000 0.00312 0.00312 2.52781 R5 2.64708 0.00195 0.00000 0.00428 0.00428 2.65136 R6 1.84453 0.00003 0.00000 0.00005 0.00005 1.84458 R7 2.54836 0.00143 0.00000 0.00233 0.00233 2.55069 R8 2.73271 0.00036 0.00000 0.00092 0.00092 2.73362 R9 2.53848 -0.00167 0.00000 -0.00305 -0.00305 2.53543 R10 2.44823 0.00187 0.00000 0.00289 0.00289 2.45112 R11 2.59862 0.00116 0.00000 0.00246 0.00246 2.60108 R12 2.50095 -0.00070 0.00000 -0.00120 -0.00120 2.49975 R13 2.49434 0.00289 0.00000 0.00484 0.00484 2.49918 R14 2.55359 0.00123 0.00000 0.00245 0.00245 2.55605 R15 2.19576 0.00109 0.00000 0.00086 0.00086 2.19662 R16 2.94923 0.00055 0.00000 0.00204 0.00204 2.95127 R17 2.92052 0.00035 0.00000 0.00124 0.00124 2.92176 R18 2.89755 0.00009 0.00000 0.00031 0.00031 2.89786 R19 2.89009 0.00023 0.00000 0.00079 0.00079 2.89089 R20 2.84139 0.00060 0.00000 0.00187 0.00187 2.84326 R21 2.07002 -0.00045 0.00000 -0.00133 -0.00133 2.06869 R22 2.06611 -0.00019 0.00000 -0.00055 -0.00055 2.06556 R23 2.06038 -0.00034 0.00000 -0.00098 -0.00098 2.05941 R24 2.63452 0.00033 0.00000 0.00071 0.00071 2.63523 R25 2.63804 0.00052 0.00000 0.00114 0.00114 2.63918 R26 2.06133 0.00002 0.00000 0.00007 0.00007 2.06140 R27 2.06568 -0.00006 0.00000 -0.00018 -0.00018 2.06550 R28 2.06574 -0.00010 0.00000 -0.00028 -0.00028 2.06546 R29 2.61575 0.00010 0.00000 0.00020 0.00020 2.61595 R30 2.62755 0.00021 0.00000 0.00046 0.00046 2.62801 R31 2.04914 -0.00007 0.00000 -0.00019 -0.00019 2.04894 R32 2.59387 -0.00006 0.00000 -0.00021 -0.00022 2.59366 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 0.00013 0.00000 0.00036 0.00036 2.04745 R36 2.61905 0.00011 0.00000 0.00022 0.00022 2.61928 R37 2.04857 0.00012 0.00000 0.00033 0.00033 2.04891 R38 2.04356 -0.00005 0.00000 -0.00014 -0.00014 2.04342 R39 2.04174 0.00023 0.00000 0.00063 0.00063 2.04236 R40 2.64811 0.00086 0.00000 0.00190 0.00189 2.65001 R41 2.64814 0.00112 0.00000 0.00246 0.00246 2.65060 R42 2.04310 0.00023 0.00000 0.00065 0.00065 2.04375 R43 2.61627 -0.00017 0.00000 -0.00034 -0.00034 2.61593 R44 2.05133 -0.00027 0.00000 -0.00075 -0.00075 2.05058 R45 2.61800 -0.00032 0.00000 -0.00067 -0.00067 2.61733 R46 2.04966 -0.00032 0.00000 -0.00089 -0.00089 2.04877 R47 2.64823 0.00085 0.00000 0.00189 0.00189 2.65012 R48 2.05015 -0.00004 0.00000 -0.00011 -0.00011 2.05004 R49 2.64650 0.00059 0.00000 0.00129 0.00129 2.64779 R50 2.05036 0.00001 0.00000 0.00003 0.00003 2.05038 R51 2.70157 -0.00079 0.00000 -0.00192 -0.00192 2.69966 A1 1.56032 0.00085 0.00000 0.00260 0.00260 1.56292 A2 1.87396 -0.00018 0.00000 -0.00115 -0.00115 1.87281 A3 2.09556 -0.00017 0.00000 -0.00041 -0.00041 2.09516 A4 1.90908 0.00050 0.00000 0.00160 0.00159 1.91068 A5 2.27737 -0.00033 0.00000 -0.00103 -0.00103 2.27634 A6 1.95873 -0.00053 0.00000 -0.00105 -0.00105 1.95769 A7 1.79064 0.00121 0.00000 0.00413 0.00413 1.79477 A8 1.78865 0.00107 0.00000 0.00587 0.00586 1.79452 A9 1.87348 0.00052 0.00000 0.00493 0.00493 1.87840 A10 1.90481 -0.00006 0.00000 0.00007 0.00006 1.90487 A11 1.93303 -0.00039 0.00000 -0.00399 -0.00399 1.92904 A12 1.91957 -0.00022 0.00000 -0.00013 -0.00013 1.91944 A13 1.90513 -0.00013 0.00000 -0.00111 -0.00111 1.90402 A14 1.92710 0.00029 0.00000 0.00036 0.00036 1.92746 A15 1.93693 0.00024 0.00000 0.00342 0.00340 1.94032 A16 1.96540 0.00026 0.00000 0.00471 0.00469 1.97009 A17 1.85632 -0.00014 0.00000 -0.00258 -0.00257 1.85376 A18 1.91796 -0.00010 0.00000 0.00194 0.00191 1.91987 A19 1.90852 -0.00026 0.00000 -0.00603 -0.00602 1.90250 A20 1.87610 -0.00003 0.00000 -0.00219 -0.00218 1.87392 A21 1.94500 -0.00038 0.00000 -0.00156 -0.00156 1.94345 A22 1.89565 -0.00029 0.00000 -0.00423 -0.00423 1.89142 A23 1.87947 0.00020 0.00000 0.00157 0.00157 1.88104 A24 1.88982 0.00047 0.00000 0.00307 0.00306 1.89288 A25 1.94423 0.00019 0.00000 0.00253 0.00253 1.94676 A26 1.90900 -0.00021 0.00000 -0.00163 -0.00163 1.90737 A27 2.15069 -0.00037 0.00000 -0.00153 -0.00153 2.14917 A28 2.10299 0.00036 0.00000 0.00137 0.00137 2.10437 A29 2.02946 0.00001 0.00000 0.00016 0.00016 2.02962 A30 1.91592 0.00075 0.00000 0.00537 0.00537 1.92129 A31 1.93131 -0.00000 0.00000 -0.00032 -0.00032 1.93099 A32 1.92226 -0.00017 0.00000 -0.00145 -0.00146 1.92081 A33 1.90189 -0.00031 0.00000 -0.00122 -0.00122 1.90067 A34 1.89833 -0.00023 0.00000 -0.00088 -0.00088 1.89746 A35 1.89358 -0.00005 0.00000 -0.00160 -0.00160 1.89197 A36 1.98284 -0.00044 0.00000 -0.00130 -0.00130 1.98153 A37 2.11182 -0.00009 0.00000 -0.00065 -0.00067 2.11115 A38 2.18839 0.00053 0.00000 0.00181 0.00180 2.19019 A39 2.08245 -0.00005 0.00000 -0.00022 -0.00022 2.08222 A40 2.04216 0.00006 0.00000 0.00024 0.00024 2.04240 A41 2.15857 -0.00001 0.00000 -0.00002 -0.00002 2.15855 A42 2.13338 0.00004 0.00000 0.00032 0.00032 2.13370 A43 2.04931 0.00056 0.00000 0.00346 0.00345 2.05276 A44 2.10046 -0.00060 0.00000 -0.00375 -0.00375 2.09671 A45 1.99944 0.00018 0.00000 0.00079 0.00079 2.00023 A46 2.07244 0.00099 0.00000 0.00392 0.00392 2.07636 A47 2.21128 -0.00117 0.00000 -0.00469 -0.00469 2.20659 A48 2.05011 -0.00022 0.00000 -0.00102 -0.00102 2.04909 A49 2.11175 -0.00007 0.00000 -0.00058 -0.00059 2.11117 A50 2.12132 0.00028 0.00000 0.00161 0.00161 2.12293 A51 2.06917 -0.00037 0.00000 -0.00160 -0.00160 2.06757 A52 2.12364 -0.00011 0.00000 -0.00100 -0.00100 2.12264 A53 2.09038 0.00047 0.00000 0.00260 0.00260 2.09298 A54 1.93009 -0.00117 0.00000 -0.00480 -0.00480 1.92529 A55 2.14286 0.00038 0.00000 0.00112 0.00112 2.14398 A56 2.21022 0.00079 0.00000 0.00368 0.00368 2.21390 A57 1.92342 -0.00007 0.00000 -0.00104 -0.00104 1.92239 A58 2.10918 -0.00014 0.00000 -0.00054 -0.00054 2.10865 A59 2.25056 0.00020 0.00000 0.00157 0.00157 2.25213 A60 2.07039 -0.00017 0.00000 -0.00068 -0.00068 2.06971 A61 2.08713 -0.00037 0.00000 -0.00148 -0.00148 2.08565 A62 2.12566 0.00055 0.00000 0.00216 0.00216 2.12783 A63 2.12897 -0.00102 0.00000 -0.00411 -0.00411 2.12486 A64 2.08072 0.00092 0.00000 0.00365 0.00365 2.08437 A65 2.07349 0.00010 0.00000 0.00046 0.00046 2.07396 A66 2.00625 -0.00161 0.00000 -0.00676 -0.00676 1.99949 A67 2.12191 0.00066 0.00000 0.00246 0.00246 2.12436 A68 2.15501 0.00095 0.00000 0.00430 0.00430 2.15932 A69 2.10943 -0.00013 0.00000 -0.00046 -0.00046 2.10897 A70 2.09893 0.00025 0.00000 0.00141 0.00141 2.10034 A71 2.07479 -0.00012 0.00000 -0.00094 -0.00094 2.07385 A72 2.10742 0.00029 0.00000 0.00135 0.00135 2.10876 A73 2.06836 0.00055 0.00000 0.00367 0.00367 2.07204 A74 2.10740 -0.00084 0.00000 -0.00502 -0.00502 2.10238 A75 2.09296 -0.00043 0.00000 -0.00179 -0.00179 2.09117 A76 2.10259 -0.00031 0.00000 -0.00236 -0.00236 2.10023 A77 2.08763 0.00074 0.00000 0.00415 0.00415 2.09178 A78 2.09458 -0.00077 0.00000 -0.00344 -0.00344 2.09114 A79 2.10133 0.00002 0.00000 -0.00060 -0.00060 2.10074 A80 2.08727 0.00076 0.00000 0.00403 0.00403 2.09131 A81 2.08848 0.00095 0.00000 0.00388 0.00388 2.09236 A82 2.09534 -0.00029 0.00000 -0.00122 -0.00122 2.09412 A83 2.09936 -0.00065 0.00000 -0.00265 -0.00265 2.09671 A84 3.14030 0.00002 0.00000 0.00096 0.00096 3.14126 A85 3.14115 -0.00001 0.00000 -0.00037 -0.00037 3.14078 D1 0.00632 -0.00003 0.00000 -0.00039 -0.00039 0.00594 D2 3.13092 -0.00013 0.00000 -0.00890 -0.00889 3.12204 D3 -0.00505 0.00004 0.00000 0.00191 0.00191 -0.00314 D4 3.13116 0.00003 0.00000 0.00129 0.00129 3.13244 D5 -2.77765 -0.00040 0.00000 -0.02286 -0.02287 -2.80052 D6 -0.69782 -0.00039 0.00000 -0.02017 -0.02017 -0.71799 D7 1.42727 -0.00033 0.00000 -0.02224 -0.02224 1.40504 D8 3.09855 -0.00004 0.00000 -0.00126 -0.00128 3.09727 D9 0.00350 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-0.03772 -0.03772 -0.98920 D46 -3.03532 0.00012 0.00000 -0.03354 -0.03354 -3.06885 D47 1.14802 -0.00004 0.00000 -0.03506 -0.03506 1.11296 D48 -3.07255 -0.00007 0.00000 -0.06063 -0.06063 -3.13318 D49 0.07871 -0.00007 0.00000 -0.06053 -0.06053 0.01818 D50 1.15157 -0.00039 0.00000 -0.06360 -0.06360 1.08798 D51 -1.98035 -0.00039 0.00000 -0.06351 -0.06351 -2.04386 D52 -0.96060 -0.00022 0.00000 -0.06295 -0.06294 -1.02354 D53 2.19066 -0.00022 0.00000 -0.06285 -0.06285 2.12781 D54 1.12121 0.00023 0.00000 0.00856 0.00856 1.12978 D55 -0.97864 0.00013 0.00000 0.00680 0.00680 -0.97183 D56 -3.07223 0.00031 0.00000 0.00994 0.00994 -3.06229 D57 -1.06412 -0.00021 0.00000 -0.00135 -0.00135 -1.06546 D58 3.11922 -0.00031 0.00000 -0.00311 -0.00311 3.11611 D59 1.02562 -0.00013 0.00000 0.00004 0.00003 1.02566 D60 -3.11952 0.00004 0.00000 0.00375 0.00375 -3.11576 D61 1.06382 -0.00006 0.00000 0.00199 0.00199 1.06581 D62 -1.02978 0.00012 0.00000 0.00513 0.00513 -1.02465 D63 1.93447 -0.00010 0.00000 0.00085 0.00085 1.93532 D64 -1.22622 -0.00022 0.00000 -0.00875 -0.00876 -1.23498 D65 -2.17980 0.00033 0.00000 0.01015 0.01016 -2.16964 D66 0.94269 0.00020 0.00000 0.00055 0.00055 0.94324 D67 -0.10438 -0.00005 0.00000 0.00271 0.00271 -0.10167 D68 3.01811 -0.00018 0.00000 -0.00689 -0.00690 3.01121 D69 0.00455 -0.00014 0.00000 -0.00618 -0.00618 -0.00163 D70 -3.13730 -0.00002 0.00000 -0.00099 -0.00099 -3.13829 D71 3.13685 -0.00014 0.00000 -0.00626 -0.00626 3.13059 D72 -0.00500 -0.00002 0.00000 -0.00107 -0.00107 -0.00607 D73 3.13627 0.00003 0.00000 0.00139 0.00139 3.13766 D74 0.00402 -0.00006 0.00000 -0.00282 -0.00282 0.00120 D75 0.00370 0.00003 0.00000 0.00148 0.00149 0.00519 D76 -3.12855 -0.00006 0.00000 -0.00272 -0.00273 -3.13128 D77 -3.13945 0.00012 0.00000 0.00536 0.00536 -3.13409 D78 0.00249 0.00010 0.00000 0.00437 0.00437 0.00685 D79 0.00240 0.00001 0.00000 0.00028 0.00028 0.00268 D80 -3.13885 -0.00002 0.00000 -0.00071 -0.00071 -3.13956 D81 0.00004 -0.00003 0.00000 -0.00112 -0.00112 -0.00107 D82 -3.14146 -0.00002 0.00000 -0.00097 -0.00096 3.14076 D83 3.13202 0.00007 0.00000 0.00325 0.00324 3.13526 D84 -0.00947 0.00008 0.00000 0.00340 0.00339 -0.00608 D85 0.00311 -0.00005 0.00000 -0.00308 -0.00308 0.00003 D86 -3.13254 -0.00004 0.00000 -0.00239 -0.00239 -3.13492 D87 3.13681 0.00001 0.00000 0.00061 0.00061 3.13741 D88 0.00116 0.00002 0.00000 0.00131 0.00130 0.00246 D89 -3.02455 0.00000 0.00000 -0.00036 -0.00036 -3.02491 D90 0.11840 -0.00000 0.00000 -0.00080 -0.00080 0.11760 D91 0.12524 -0.00006 0.00000 -0.00418 -0.00418 0.12106 D92 -3.01500 -0.00006 0.00000 -0.00462 -0.00462 -3.01962 D93 3.14118 0.00001 0.00000 0.00060 0.00060 -3.14140 D94 0.00172 0.00000 0.00000 0.00016 0.00016 0.00188 D95 -0.00075 0.00004 0.00000 0.00160 0.00160 0.00085 D96 -3.14021 0.00003 0.00000 0.00115 0.00115 -3.13906 D97 3.14085 -0.00000 0.00000 -0.00020 -0.00020 3.14065 D98 -0.00289 0.00001 0.00000 0.00025 0.00025 -0.00264 D99 -0.00083 -0.00001 0.00000 -0.00035 -0.00035 -0.00118 D100 3.13861 0.00000 0.00000 0.00010 0.00010 3.13871 D101 -3.13432 -0.00002 0.00000 -0.00084 -0.00084 -3.13516 D102 0.01746 -0.00005 0.00000 -0.00223 -0.00223 0.01523 D103 0.00592 -0.00001 0.00000 -0.00040 -0.00040 0.00553 D104 -3.12548 -0.00004 0.00000 -0.00179 -0.00179 -3.12726 D105 3.13512 0.00002 0.00000 0.00120 0.00120 3.13632 D106 -0.00462 0.00003 0.00000 0.00127 0.00127 -0.00335 D107 -0.00517 0.00002 0.00000 0.00077 0.00078 -0.00439 D108 3.13828 0.00002 0.00000 0.00085 0.00085 3.13913 D109 -0.00261 -0.00001 0.00000 -0.00026 -0.00026 -0.00287 D110 -3.13966 -0.00001 0.00000 -0.00062 -0.00061 -3.14027 D111 3.12893 0.00003 0.00000 0.00112 0.00112 3.13005 D112 -0.00812 0.00002 0.00000 0.00076 0.00076 -0.00735 D113 0.00112 -0.00001 0.00000 -0.00049 -0.00049 0.00063 D114 -3.13944 -0.00000 0.00000 -0.00001 -0.00001 -3.13944 D115 3.14081 -0.00001 0.00000 -0.00056 -0.00055 3.14026 D116 0.00026 -0.00000 0.00000 -0.00007 -0.00007 0.00019 D117 -0.00153 0.00001 0.00000 0.00055 0.00055 -0.00099 D118 -3.14100 -0.00000 0.00000 -0.00005 -0.00005 -3.14105 D119 3.13555 0.00002 0.00000 0.00088 0.00088 3.13643 D120 -0.00392 0.00001 0.00000 0.00029 0.00029 -0.00363 D121 0.00227 -0.00000 0.00000 -0.00017 -0.00017 0.00210 D122 -3.14145 0.00001 0.00000 0.00042 0.00042 -3.14102 D123 -3.14035 -0.00001 0.00000 -0.00066 -0.00066 -3.14101 D124 -0.00088 -0.00000 0.00000 -0.00006 -0.00006 -0.00095 Item Value Threshold Converged? Maximum Force 0.002891 0.000002 NO RMS Force 0.000493 0.000001 NO Maximum Displacement 0.365893 0.000006 NO RMS Displacement 0.064968 0.000004 NO Predicted change in Energy=-2.157913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759743 -1.700071 2.597086 2 9 0 -3.567788 -1.212787 1.717830 3 9 0 -6.980911 -1.134861 -1.476810 4 8 0 -0.862506 0.284357 -1.224714 5 7 0 -2.113788 2.049078 0.724411 6 7 0 1.539571 -1.022798 0.254746 7 7 0 -1.746849 2.746863 -0.371181 8 7 0 -3.470620 3.762526 0.660277 9 7 0 8.615271 0.960302 -1.712230 10 6 0 -1.558312 -0.210288 -0.111299 11 6 0 -0.893326 -1.562367 0.299461 12 6 0 -1.447830 0.806426 1.048272 13 6 0 -3.029203 -0.461681 -0.464630 14 6 0 -0.820692 -2.525300 -0.887025 15 6 0 0.474069 -1.382768 0.900921 16 6 0 -3.961622 -0.945365 0.452587 17 6 0 -3.500705 -0.219756 -1.756771 18 6 0 2.647556 -0.968345 1.069594 19 6 0 -5.290746 -1.179851 0.144794 20 6 0 -4.825899 -0.439825 -2.116536 21 6 0 -3.143017 2.666558 1.324025 22 6 0 2.411033 -1.304986 2.378983 23 6 0 -5.701326 -0.916851 -1.153604 24 6 0 3.937262 -0.565235 0.491369 25 6 0 -2.593218 3.763467 -0.369138 26 6 0 5.127363 -0.621826 1.230943 27 6 0 3.985849 -0.109903 -0.834415 28 6 0 6.330741 -0.230276 0.669845 29 6 0 5.184503 0.283098 -1.406330 30 6 0 6.366234 0.226315 -0.655651 31 6 0 7.606250 0.630664 -1.238533 32 1 0 -1.535742 -1.996604 1.072193 33 1 0 -0.389835 1.018016 1.223288 34 1 0 -1.893652 0.418886 1.964079 35 1 0 -0.162929 -2.121136 -1.657706 36 1 0 -1.813432 -2.683485 -1.316124 37 1 0 -0.427377 -3.491817 -0.561778 38 1 0 -1.054873 1.239326 -1.286534 39 1 0 -2.791424 0.147457 -2.490039 40 1 0 -5.978461 -1.554876 0.893328 41 1 0 -5.181133 -0.247745 -3.122756 42 1 0 -3.607633 2.291055 2.225360 43 1 0 3.102056 -1.335776 3.209409 44 1 0 -2.566205 4.527327 -1.134280 45 1 0 5.120146 -0.982699 2.254273 46 1 0 3.065068 -0.069071 -1.405290 47 1 0 7.246760 -0.278559 1.249021 48 1 0 5.213175 0.636003 -2.431949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442753 0.000000 3 F 8.765490 4.675596 0.000000 4 O 4.601717 4.268319 6.285905 0.000000 5 N 5.081359 3.706854 6.218660 2.911878 0.000000 6 N 2.559958 5.316185 8.695370 3.109250 4.796253 7 N 5.904984 4.833075 6.609508 2.752184 1.349766 8 N 7.175456 5.087396 6.393253 4.738471 2.186552 9 N 9.346503 12.841906 15.738044 9.514349 11.056009 10 C 3.863701 2.896326 5.667807 1.403037 2.472185 11 C 2.833845 3.047412 6.355831 2.394671 3.835707 12 C 3.681675 3.003290 6.384325 2.404501 1.446572 13 C 5.026314 2.370098 4.134449 2.414307 2.925016 14 C 3.913797 4.006806 6.342671 2.830186 5.019339 15 C 1.749076 4.127087 7.828908 3.013978 4.301829 16 C 5.240205 1.351836 3.588117 3.732301 3.529174 17 C 6.268878 3.614341 3.609381 2.738121 3.636951 18 C 2.536236 6.253836 9.960888 4.376488 5.647512 19 C 6.549258 2.333262 2.342708 4.860943 4.566729 20 C 7.416593 4.108853 2.352956 4.126532 4.649857 21 C 5.993302 3.922351 6.084809 4.167935 1.341690 22 C 1.711847 6.015972 10.154048 5.121397 5.870380 23 C 7.511759 3.589526 1.337657 4.986194 5.019374 24 C 3.977251 7.632123 11.108767 5.167642 6.595767 25 C 7.063362 5.483460 6.668764 3.978892 2.089218 26 C 4.701603 8.728800 12.417948 6.536815 7.734635 27 C 4.971076 8.049083 11.033269 4.879992 6.655577 28 C 6.075407 10.002223 13.513936 7.456340 8.746913 29 C 6.287989 9.412791 12.247975 6.049736 7.805369 30 C 6.761953 10.314514 13.441479 7.251337 8.782813 31 C 8.186511 11.704594 14.695548 8.475846 10.017195 32 H 2.771729 2.271657 6.073704 3.306329 4.101541 33 H 3.255280 3.914133 7.440947 2.598921 2.069778 34 H 3.454154 2.350687 6.335144 3.354066 2.059797 35 H 4.374000 4.879795 6.891324 2.542299 5.183726 36 H 4.785556 3.800735 5.396934 3.117803 5.162475 37 H 3.820737 4.500308 7.024339 3.858537 5.932941 38 H 5.197634 4.621017 6.386775 0.976111 2.412654 39 H 6.473252 4.489896 4.496974 2.310955 3.795793 40 H 6.951781 2.570637 2.607465 5.834541 5.287034 41 H 8.373759 5.192827 2.595249 4.747234 5.429981 42 H 5.928005 3.540634 6.068111 4.844127 2.131425 43 H 2.448281 6.835697 11.120577 6.164741 6.696079 44 H 7.985331 6.487420 7.188000 4.573135 3.130676 45 H 4.432298 8.707520 12.664111 7.035688 7.991367 46 H 4.898337 7.420023 10.102610 3.947577 5.986880 47 H 6.776383 10.864944 14.511720 8.496849 9.659864 48 H 7.112067 9.886557 12.358964 6.204432 8.102085 6 7 8 9 10 6 N 0.000000 7 N 5.040108 0.000000 8 N 6.940158 2.250969 0.000000 9 N 7.607050 10.600177 12.631310 0.000000 10 C 3.223514 2.974530 4.476103 10.365088 0.000000 11 C 2.492413 4.443841 5.926813 10.041124 1.561745 12 C 3.591701 2.422716 3.602880 10.435998 1.546130 13 C 4.658976 3.456576 4.393653 11.797132 1.533480 14 C 3.021919 5.377691 6.996643 10.092956 2.550513 15 C 1.297079 4.858454 6.487876 8.865534 2.555362 16 C 5.505294 4.383647 4.737980 12.903342 2.575695 17 C 5.485934 3.714390 4.658497 12.173389 2.545694 18 C 1.376435 5.932066 7.744724 6.860892 4.433789 19 C 6.833007 5.314557 5.292039 14.191762 3.864802 20 C 6.817775 4.762540 5.216055 13.519943 3.840675 21 C 6.056512 2.197602 1.322509 12.263257 3.584367 22 C 2.313322 6.424085 7.951570 7.769306 4.812024 23 C 7.377349 5.447281 5.492066 14.449938 4.330150 24 C 2.452402 6.634991 8.581069 5.391371 5.539904 25 C 6.354331 1.322811 1.352601 11.631502 4.114395 26 C 3.739785 7.821104 9.668170 4.830206 6.831488 27 C 2.829121 6.421801 8.533975 4.831919 5.592021 28 C 4.873982 8.671479 10.583441 3.508680 7.927657 29 C 4.213083 7.428682 9.554498 3.510320 6.883756 30 C 5.068114 8.500365 10.535660 2.590997 7.955210 31 C 6.462849 9.628659 11.666666 1.162399 9.271843 32 H 3.327772 4.962698 6.089418 10.933406 2.142916 33 H 2.970792 2.715278 4.164198 9.471670 2.157590 34 H 4.097230 3.300677 3.920033 11.146561 2.194426 35 H 2.786095 5.278386 7.136619 9.303495 2.826625 36 H 4.058096 5.512352 6.942873 11.054045 2.762859 37 H 3.260621 6.379535 7.961171 10.144672 3.500054 38 H 3.771458 1.894563 3.999055 9.683530 1.932876 39 H 5.259360 3.512493 4.842987 11.462041 2.703138 40 H 7.563842 6.165264 5.883736 15.036358 4.728098 41 H 7.561487 5.322888 5.772301 13.920837 4.711168 42 H 6.431069 3.226810 2.152553 12.910263 3.989537 43 H 3.356984 7.280141 8.700047 7.738866 5.832054 44 H 7.042065 2.103263 2.150191 11.750876 4.950488 45 H 4.101247 8.243681 9.942799 5.632432 7.127016 46 H 2.447950 5.670399 7.852574 5.653191 4.803125 47 H 5.840760 9.626175 11.469055 3.489499 8.909794 48 H 4.844102 7.559394 9.733720 3.492480 7.207959 11 12 13 14 15 11 C 0.000000 12 C 2.545461 0.000000 13 C 2.521372 2.529369 0.000000 14 C 1.529792 3.903725 3.051961 0.000000 15 C 1.504586 2.916844 3.871182 2.485666 0.000000 16 C 3.133461 3.121339 1.394504 3.762472 4.479697 17 C 3.581777 3.624308 1.396593 3.640668 4.920850 18 C 3.672031 4.463458 5.902216 4.275653 2.219063 19 C 4.416735 4.419227 2.449845 4.780823 5.817732 20 C 4.749976 4.793798 2.440776 4.680020 6.171212 21 C 4.898433 2.531756 3.605291 6.102239 5.446042 22 C 3.912729 4.595615 6.196247 4.753948 2.437734 23 C 5.064085 5.090203 2.796803 5.145752 6.524850 24 C 4.936160 5.584873 7.032517 5.327283 3.581870 25 C 5.630379 3.473479 4.248657 6.554285 6.124136 26 C 6.164493 6.731006 8.332478 6.594570 4.726636 27 C 5.215522 5.823146 7.033594 5.379567 4.118758 28 C 7.355188 7.856470 9.431285 7.670330 5.973461 29 C 6.576889 7.091318 8.300992 6.649748 5.503336 30 C 7.537428 8.018696 9.422530 7.699144 6.303147 31 C 8.911656 9.340061 10.719376 9.005388 7.713571 32 H 1.094703 2.804510 2.635952 2.151593 2.108429 33 H 2.786635 1.093049 3.464800 4.146583 2.571773 34 H 2.774341 1.089792 2.821968 4.236539 3.159488 35 H 2.162454 4.188544 3.520334 1.090848 2.738161 36 H 2.171086 4.231254 2.671994 1.093015 3.440903 37 H 2.163705 4.701966 3.995080 1.092995 2.720328 38 H 3.223502 2.406894 2.732569 3.793001 3.741391 39 H 3.782537 3.841761 2.128350 3.687421 4.950116 40 H 5.119701 5.111396 3.425967 5.542018 6.454830 41 H 5.641373 5.696164 3.426689 5.403628 7.032749 42 H 5.091700 2.873048 3.892067 6.375834 5.649018 43 H 4.947951 5.473665 7.201038 5.795143 3.498233 44 H 6.475995 4.456388 5.054998 7.269629 6.950866 45 H 6.349736 6.913301 8.606729 6.894992 4.855682 46 H 4.561249 5.210827 6.178927 4.626099 3.709135 47 H 8.295229 8.764325 10.419480 8.642587 6.870938 48 H 7.041505 7.517312 8.544710 6.984853 6.135355 16 17 18 19 20 16 C 0.000000 17 C 2.370699 0.000000 18 C 6.637956 6.808072 0.000000 19 C 1.384302 2.782441 7.994788 0.000000 20 C 2.757343 1.390683 8.141455 2.424322 0.000000 21 C 3.804669 4.236751 6.841637 4.560504 4.931447 22 C 6.667163 7.295947 1.372505 8.020266 8.563375 23 C 2.367960 2.385893 8.639971 1.386933 1.386061 24 C 7.908120 7.777972 1.469756 9.254944 9.143844 25 C 4.972008 4.314525 7.205950 5.654837 5.070102 26 C 9.127988 9.139566 2.509094 10.489429 10.502674 27 C 8.094236 7.543958 2.480565 9.389295 8.910644 28 C 10.319461 10.126495 3.777617 11.672032 11.501236 29 C 9.413623 8.706809 3.759310 10.690045 10.061569 30 C 10.453020 9.938206 4.269923 11.768738 11.306713 31 C 11.796585 11.151513 5.698502 13.096720 12.509004 32 H 2.715494 3.875734 4.307819 3.953127 4.839079 33 H 4.148073 4.482226 3.632492 5.478385 5.740940 34 H 2.902118 4.103073 4.831882 4.172051 5.097733 35 H 4.501760 3.842631 4.082391 5.516297 4.978014 36 H 3.280872 3.018447 5.341701 4.060407 3.840524 37 H 4.472611 4.645400 4.299361 5.431095 5.574848 38 H 4.030708 2.886544 4.912549 5.083674 4.210592 39 H 3.350026 1.084255 6.595340 3.866615 2.150231 40 H 2.152533 3.865857 8.647732 1.083466 3.410429 41 H 3.841478 2.165764 8.909738 3.399665 1.084234 42 H 3.707081 4.708819 7.147508 4.382787 5.271996 43 H 7.592630 8.336960 2.218193 8.936179 9.592752 44 H 5.866489 4.878072 7.889409 6.452212 5.544696 45 H 9.258833 9.538849 2.741782 10.624286 10.877615 46 H 7.320791 6.576901 2.666095 8.570661 7.931626 47 H 11.256410 11.160029 4.654103 12.618269 12.534037 48 H 9.746701 8.781794 4.627866 10.966736 10.101480 21 22 23 24 25 21 C 0.000000 22 C 6.908948 0.000000 23 C 5.052170 8.856647 0.000000 24 C 7.827397 2.537655 9.784270 0.000000 25 C 2.091002 7.634390 5.672839 7.881961 0.000000 26 C 8.900636 3.027070 11.092052 1.402324 9.022108 27 C 7.949108 3.772823 9.725965 1.402637 7.648764 28 C 9.928327 4.409111 12.188806 2.423384 9.831913 29 C 9.082032 4.954063 10.954681 2.424158 8.583803 30 C 10.014976 5.215122 12.131809 2.800377 9.636665 31 C 11.236472 6.619928 13.397523 4.228973 10.705114 32 H 4.938809 4.214626 4.844805 5.686822 6.031096 33 H 3.210584 3.817962 6.132313 4.665422 3.863705 34 H 2.650021 4.655555 5.099267 6.094007 4.137574 35 H 6.379158 4.856567 5.690190 4.883740 6.495788 36 H 6.112376 5.779289 4.273538 6.389405 6.562625 37 H 6.989746 4.635394 5.898750 5.359484 7.574109 38 H 3.634880 5.649960 5.124090 5.598106 3.095062 39 H 4.584384 7.272038 3.374366 7.394048 4.196789 40 H 5.103504 8.523686 2.161900 9.973090 6.429500 41 H 5.693939 9.435458 2.143796 9.813655 5.510856 42 H 1.081330 7.012806 5.107996 8.251700 3.150945 43 H 7.653384 1.080772 9.834171 2.946021 8.440641 44 H 3.136628 8.433966 6.282391 8.418551 1.081505 45 H 9.080876 2.731065 11.345582 2.163636 9.428911 46 H 7.312534 4.034349 8.810888 2.145744 6.912175 47 H 10.799389 5.070959 13.184573 3.407198 10.760185 48 H 9.383839 5.896144 11.098282 3.408331 8.658868 26 27 28 29 30 26 C 0.000000 27 C 2.414709 0.000000 28 C 1.384290 2.788513 0.000000 29 C 2.788791 1.385030 2.426503 0.000000 30 C 2.411095 2.410649 1.402382 1.401153 0.000000 31 C 3.716439 3.717400 2.451540 2.452309 1.428598 32 H 6.805306 6.138629 8.072382 7.516769 8.388566 33 H 5.755747 4.965174 6.857891 6.207112 7.057030 34 H 7.135490 6.532971 8.350873 7.840814 8.667512 35 H 6.211232 4.683505 7.152663 5.868438 7.010321 36 H 7.675456 6.362942 8.734406 7.601306 8.706899 37 H 6.504293 5.566708 7.604387 6.815897 7.745093 38 H 6.929764 5.237720 7.780388 6.313362 7.516451 39 H 8.783205 6.981314 9.661337 8.050356 9.339908 40 H 11.150063 10.215699 12.382284 11.544624 12.568352 41 H 11.196415 9.449288 12.120534 10.520186 11.817487 42 H 9.261420 8.531575 10.370535 9.722279 10.584960 43 H 2.919918 4.316985 4.253930 5.316238 5.294683 44 H 9.555053 8.032635 10.249160 8.840869 9.925535 45 H 1.085120 3.404173 2.131218 3.873809 3.388526 46 H 3.392392 1.084160 3.872569 2.148495 3.398073 47 H 2.147091 3.873331 1.084835 3.408702 2.158240 48 H 3.873793 2.148214 3.408888 1.085016 2.156994 31 32 33 34 35 31 C 0.000000 32 H 9.788668 0.000000 33 H 8.375440 3.228602 0.000000 34 H 10.027448 2.599645 1.780222 0.000000 35 H 8.252773 3.058182 4.266836 4.750204 0.000000 36 H 9.985991 2.500595 4.709177 4.515625 1.776816 37 H 9.054944 2.476691 4.850409 4.880934 1.774756 38 H 8.682617 4.033122 2.605852 3.455887 3.496575 39 H 10.483863 4.343183 4.507139 4.551795 3.570473 40 H 13.923570 4.468206 6.161281 4.661321 6.375644 41 H 12.955272 5.826232 6.591417 6.093260 5.553227 42 H 11.853549 4.899648 3.602637 2.551669 6.812607 43 H 6.628638 5.149131 4.655998 5.439373 5.913182 44 H 10.893745 6.963624 4.754995 5.189551 7.088848 45 H 4.580758 6.835654 5.951948 7.158353 6.671619 46 H 4.597801 5.569629 4.475214 6.014953 3.833360 47 H 2.672797 8.950714 7.745925 9.194828 8.169923 48 H 2.674150 8.047206 6.700778 8.359377 6.091286 36 37 38 39 40 36 H 0.000000 37 H 1.773016 0.000000 38 H 3.995589 4.827291 0.000000 39 H 3.216952 4.748814 2.378278 0.000000 40 H 4.847979 6.056700 6.066390 4.949982 0.000000 41 H 4.531904 6.299270 4.754903 2.503442 4.298053 42 H 6.364536 7.164062 4.467227 5.243682 4.710237 43 H 6.816068 5.597076 6.642644 8.331674 9.373795 44 H 7.252279 8.319196 3.621913 4.590432 7.262774 45 H 7.982162 6.708266 7.456915 9.294014 11.196367 46 H 5.535601 4.962245 4.324341 5.960039 9.448634 47 H 9.718576 8.514482 8.811931 10.720410 13.291425 48 H 7.850941 7.235487 6.400344 8.019704 11.878979 41 42 43 44 45 41 H 0.000000 42 H 6.125663 0.000000 43 H 10.482907 7.690395 0.000000 44 H 5.795964 4.168053 9.239740 0.000000 45 H 11.643407 9.321611 2.260450 10.046027 0.000000 46 H 8.425048 7.954669 4.785536 7.274033 4.295400 47 H 13.174441 11.197053 4.705252 11.183512 2.455368 48 H 10.454657 10.111201 6.337954 8.794606 4.958783 46 47 48 46 H 0.000000 47 H 4.957398 0.000000 48 H 2.483047 4.303654 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2722261 0.0628685 0.0597521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2951529698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.009086 -0.009060 -0.009756 Rot= 1.000000 0.000725 0.000153 -0.000588 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3498 3322. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2615. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3156 597. Error on total polarization charges = 0.00853 SCF Done: E(RPBE1PBE) = -1793.74661902 A.U. after 11 cycles NFock= 11 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 0.000047598 -0.000009943 -0.000226730 2 9 -0.000388727 0.000872152 -0.000149721 3 9 -0.000600465 -0.000120957 -0.000151961 4 8 0.000491026 -0.002043087 0.000188561 5 7 -0.000333110 0.000539406 -0.000027367 6 7 0.000653852 0.000349030 -0.000349760 7 7 -0.000207298 0.000002496 -0.000365145 8 7 -0.000761132 0.001215477 0.000138614 9 7 0.000107539 0.000016631 -0.000040732 10 6 -0.000046962 -0.000850238 -0.000293588 11 6 -0.000080522 0.000516899 0.000099661 12 6 0.000610931 -0.000572077 -0.000527737 13 6 -0.000141050 0.000205113 -0.000168230 14 6 0.000182199 0.000321916 0.000112730 15 6 -0.000283520 0.000031332 0.000305567 16 6 0.000196171 -0.000261820 0.000675377 17 6 0.000204227 0.000459183 0.000580641 18 6 -0.000216289 -0.000217159 -0.000408668 19 6 -0.000383915 -0.000021538 -0.000208274 20 6 -0.000445060 0.000016622 -0.000100387 21 6 0.000569583 0.000033282 -0.001115612 22 6 -0.000156016 0.000008712 0.000206821 23 6 0.000972419 0.000204161 0.000301141 24 6 -0.000272152 0.000066740 -0.000252602 25 6 -0.000460771 -0.000873611 0.001519653 26 6 -0.000105495 -0.000018543 0.000025318 27 6 -0.000141639 -0.000291239 0.000676890 28 6 0.000208174 0.000113464 -0.000245667 29 6 0.000259334 0.000119610 -0.000204461 30 6 -0.000065877 -0.000089897 0.000243003 31 6 -0.000054842 0.000021935 -0.000035312 32 1 0.000424230 -0.000012589 -0.000380319 33 1 0.000019456 0.000016845 0.000274951 34 1 -0.000380044 -0.000238457 0.000200789 35 1 0.000045470 -0.000073286 -0.000244136 36 1 0.000090463 -0.000032634 -0.000007233 37 1 0.000079468 -0.000013341 -0.000041614 38 1 0.000748303 0.000964257 0.000266545 39 1 -0.000285455 -0.000408944 -0.000282718 40 1 0.000052581 -0.000032991 -0.000015067 41 1 0.000098844 0.000002628 0.000041199 42 1 0.000001727 0.000141248 -0.000081979 43 1 -0.000148370 0.000019203 0.000028163 44 1 -0.000037944 -0.000111117 0.000124771 45 1 0.000039186 0.000037912 -0.000063296 46 1 -0.000030726 0.000037775 -0.000091858 47 1 -0.000051250 -0.000004475 -0.000021429 48 1 -0.000024149 -0.000036085 0.000091207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002043087 RMS 0.000401865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001791417 RMS 0.000420242 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= 4.80D-05 DEPred=-2.16D-04 R=-2.22D-01 Trust test=-2.22D-01 RLast= 2.37D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00217 0.00260 0.00377 0.00630 0.00719 Eigenvalues --- 0.01083 0.01168 0.01254 0.01391 0.01694 Eigenvalues --- 0.01697 0.01697 0.01697 0.01795 0.01799 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 0.02410 Eigenvalues --- 0.02498 0.02543 0.02573 0.03724 0.04579 Eigenvalues --- 0.04831 0.05029 0.05434 0.05620 0.05694 Eigenvalues --- 0.05775 0.06459 0.06925 0.09249 0.12695 Eigenvalues --- 0.14655 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16873 Eigenvalues --- 0.16937 0.17858 0.18337 0.21607 0.22047 Eigenvalues --- 0.22360 0.22671 0.23310 0.23611 0.23772 Eigenvalues --- 0.23942 0.24062 0.24570 0.24665 0.24991 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26350 0.27494 0.28023 0.29177 Eigenvalues --- 0.29472 0.29853 0.32021 0.33359 0.34165 Eigenvalues --- 0.34430 0.34451 0.34456 0.34720 0.34830 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 0.38833 0.40972 0.41657 0.42412 Eigenvalues --- 0.42848 0.43095 0.44710 0.45450 0.45479 Eigenvalues --- 0.46704 0.46740 0.47275 0.47548 0.47684 Eigenvalues --- 0.47778 0.48127 0.48240 0.48972 0.52064 Eigenvalues --- 0.52224 0.53815 0.55359 0.56700 0.58407 Eigenvalues --- 0.60964 0.65083 1.26345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.53486976D-04. DidBck=T Rises=T En-DIIS coefs: 0.47442 0.52558 Iteration 1 RMS(Cart)= 0.05514910 RMS(Int)= 0.00074060 Iteration 2 RMS(Cart)= 0.00139270 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30527 -0.00029 0.00112 -0.00244 -0.00132 3.30396 R2 3.23492 -0.00027 0.00125 -0.00263 -0.00138 3.23354 R3 2.55460 -0.00043 0.00130 -0.00270 -0.00140 2.55320 R4 2.52781 0.00063 -0.00164 0.00345 0.00181 2.52962 R5 2.65136 -0.00013 -0.00225 0.00396 0.00172 2.65307 R6 1.84458 0.00078 -0.00003 0.00070 0.00067 1.84526 R7 2.55069 -0.00050 -0.00122 0.00185 0.00063 2.55132 R8 2.73362 0.00135 -0.00048 0.00240 0.00192 2.73554 R9 2.53543 0.00020 0.00160 -0.00275 -0.00115 2.53428 R10 2.45112 0.00046 -0.00152 0.00307 0.00155 2.45267 R11 2.60108 -0.00032 -0.00129 0.00207 0.00078 2.60186 R12 2.49975 0.00038 0.00063 -0.00088 -0.00025 2.49951 R13 2.49918 -0.00017 -0.00254 0.00449 0.00195 2.50113 R14 2.55605 -0.00064 -0.00129 0.00181 0.00052 2.55657 R15 2.19662 0.00011 -0.00045 0.00086 0.00041 2.19702 R16 2.95127 -0.00074 -0.00107 0.00074 -0.00033 2.95094 R17 2.92176 0.00012 -0.00065 0.00137 0.00071 2.92247 R18 2.89786 0.00042 -0.00016 0.00093 0.00077 2.89862 R19 2.89089 0.00003 -0.00042 0.00080 0.00038 2.89127 R20 2.84326 -0.00033 -0.00098 0.00133 0.00035 2.84361 R21 2.06869 -0.00051 0.00070 -0.00192 -0.00122 2.06747 R22 2.06556 0.00007 0.00029 -0.00044 -0.00015 2.06541 R23 2.05941 0.00041 0.00051 -0.00042 0.00009 2.05950 R24 2.63523 0.00040 -0.00037 0.00107 0.00070 2.63593 R25 2.63918 -0.00003 -0.00060 0.00107 0.00047 2.63965 R26 2.06140 0.00017 -0.00004 0.00028 0.00025 2.06165 R27 2.06550 -0.00008 0.00009 -0.00027 -0.00017 2.06533 R28 2.06546 0.00003 0.00015 -0.00023 -0.00008 2.06538 R29 2.61595 0.00016 -0.00010 0.00034 0.00024 2.61619 R30 2.62801 0.00016 -0.00024 0.00058 0.00034 2.62835 R31 2.04894 -0.00013 0.00010 -0.00035 -0.00025 2.04870 R32 2.59366 0.00026 0.00011 0.00000 0.00012 2.59378 R33 2.77744 -0.00016 -0.00027 0.00029 0.00002 2.77746 R34 2.62092 -0.00027 -0.00004 -0.00019 -0.00023 2.62069 R35 2.04745 -0.00003 -0.00019 0.00030 0.00011 2.04757 R36 2.61928 -0.00022 -0.00012 -0.00001 -0.00013 2.61915 R37 2.04891 -0.00007 -0.00018 0.00023 0.00006 2.04896 R38 2.04342 -0.00012 0.00007 -0.00028 -0.00021 2.04321 R39 2.04236 -0.00007 -0.00033 0.00051 0.00018 2.04254 R40 2.65001 0.00007 -0.00100 0.00187 0.00088 2.65088 R41 2.65060 -0.00046 -0.00129 0.00190 0.00061 2.65121 R42 2.04375 -0.00016 -0.00034 0.00042 0.00008 2.04383 R43 2.61593 0.00020 0.00018 -0.00014 0.00004 2.61596 R44 2.05058 -0.00007 0.00040 -0.00081 -0.00041 2.05017 R45 2.61733 0.00025 0.00035 -0.00041 -0.00006 2.61727 R46 2.04877 0.00007 0.00047 -0.00076 -0.00029 2.04848 R47 2.65012 -0.00023 -0.00099 0.00159 0.00059 2.65071 R48 2.05004 -0.00005 0.00006 -0.00017 -0.00011 2.04993 R49 2.64779 -0.00007 -0.00068 0.00117 0.00049 2.64828 R50 2.05038 -0.00010 -0.00001 -0.00010 -0.00011 2.05027 R51 2.69966 0.00009 0.00101 -0.00174 -0.00073 2.69893 A1 1.56292 -0.00006 -0.00137 0.00234 0.00098 1.56390 A2 1.87281 0.00052 0.00061 0.00032 0.00093 1.87374 A3 2.09516 0.00153 0.00021 0.00229 0.00251 2.09766 A4 1.91068 -0.00052 -0.00084 0.00059 -0.00025 1.91043 A5 2.27634 -0.00101 0.00054 -0.00276 -0.00222 2.27412 A6 1.95769 -0.00034 0.00055 -0.00154 -0.00099 1.95670 A7 1.79477 -0.00044 -0.00217 0.00313 0.00096 1.79573 A8 1.79452 -0.00129 -0.00308 0.00309 0.00001 1.79453 A9 1.87840 -0.00174 -0.00259 -0.00071 -0.00330 1.87511 A10 1.90487 0.00108 -0.00003 0.00275 0.00272 1.90759 A11 1.92904 0.00082 0.00210 0.00033 0.00243 1.93147 A12 1.91944 0.00025 0.00007 -0.00093 -0.00086 1.91858 A13 1.90402 0.00139 0.00058 0.00259 0.00317 1.90719 A14 1.92746 -0.00179 -0.00019 -0.00395 -0.00414 1.92332 A15 1.94032 0.00008 -0.00179 0.00308 0.00130 1.94163 A16 1.97009 -0.00027 -0.00247 0.00306 0.00060 1.97070 A17 1.85376 0.00020 0.00135 -0.00069 0.00066 1.85441 A18 1.91987 -0.00002 -0.00100 0.00094 -0.00005 1.91982 A19 1.90250 0.00001 0.00317 -0.00487 -0.00171 1.90079 A20 1.87392 0.00001 0.00115 -0.00213 -0.00098 1.87294 A21 1.94345 0.00144 0.00082 0.00156 0.00237 1.94582 A22 1.89142 0.00010 0.00222 -0.00031 0.00189 1.89332 A23 1.88104 -0.00098 -0.00082 -0.00348 -0.00431 1.87673 A24 1.89288 -0.00020 -0.00161 0.00492 0.00330 1.89618 A25 1.94676 -0.00054 -0.00133 -0.00084 -0.00217 1.94460 A26 1.90737 0.00019 0.00086 -0.00195 -0.00109 1.90628 A27 2.14917 -0.00043 0.00080 -0.00223 -0.00144 2.14773 A28 2.10437 0.00064 -0.00072 0.00241 0.00168 2.10605 A29 2.02962 -0.00020 -0.00008 -0.00011 -0.00020 2.02941 A30 1.92129 0.00025 -0.00282 0.00583 0.00301 1.92430 A31 1.93099 0.00004 0.00017 -0.00019 -0.00002 1.93097 A32 1.92081 -0.00001 0.00076 -0.00144 -0.00068 1.92013 A33 1.90067 -0.00014 0.00064 -0.00149 -0.00085 1.89983 A34 1.89746 -0.00013 0.00046 -0.00121 -0.00075 1.89671 A35 1.89197 -0.00003 0.00084 -0.00165 -0.00080 1.89117 A36 1.98153 0.00023 0.00069 -0.00081 -0.00012 1.98141 A37 2.11115 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-0.00026 2.14372 A56 2.21390 -0.00067 -0.00193 0.00215 0.00022 2.21412 A57 1.92239 0.00005 0.00055 -0.00095 -0.00040 1.92198 A58 2.10865 -0.00015 0.00028 -0.00087 -0.00059 2.10806 A59 2.25213 0.00010 -0.00083 0.00182 0.00100 2.25313 A60 2.06971 -0.00007 0.00036 -0.00074 -0.00038 2.06933 A61 2.08565 -0.00006 0.00078 -0.00148 -0.00070 2.08495 A62 2.12783 0.00013 -0.00114 0.00222 0.00108 2.12891 A63 2.12486 0.00022 0.00216 -0.00353 -0.00136 2.12350 A64 2.08437 -0.00011 -0.00192 0.00329 0.00137 2.08574 A65 2.07396 -0.00011 -0.00024 0.00023 -0.00001 2.07395 A66 1.99949 0.00114 0.00356 -0.00432 -0.00076 1.99873 A67 2.12436 -0.00054 -0.00129 0.00136 0.00006 2.12443 A68 2.15932 -0.00060 -0.00226 0.00296 0.00070 2.16001 A69 2.10897 0.00006 0.00024 -0.00031 -0.00007 2.10890 A70 2.10034 0.00001 -0.00074 0.00140 0.00066 2.10099 A71 2.07385 -0.00007 0.00049 -0.00107 -0.00058 2.07327 A72 2.10876 0.00010 -0.00071 0.00146 0.00075 2.10951 A73 2.07204 0.00002 -0.00193 0.00361 0.00168 2.07372 A74 2.10238 -0.00012 0.00264 -0.00507 -0.00243 2.09995 A75 2.09117 -0.00000 0.00094 -0.00170 -0.00076 2.09041 A76 2.10023 -0.00001 0.00124 -0.00229 -0.00105 2.09918 A77 2.09178 0.00002 -0.00218 0.00400 0.00181 2.09359 A78 2.09114 0.00001 0.00181 -0.00327 -0.00146 2.08968 A79 2.10074 -0.00003 0.00031 -0.00064 -0.00032 2.10041 A80 2.09131 0.00002 -0.00212 0.00390 0.00178 2.09309 A81 2.09236 -0.00006 -0.00204 0.00360 0.00156 2.09392 A82 2.09412 0.00008 0.00064 -0.00104 -0.00040 2.09372 A83 2.09671 -0.00001 0.00139 -0.00256 -0.00116 2.09555 A84 3.14126 -0.00003 -0.00051 0.00011 -0.00040 3.14087 A85 3.14078 0.00003 0.00020 0.00035 0.00054 3.14132 D1 0.00594 0.00004 0.00020 0.00059 0.00080 0.00673 D2 3.12204 0.00004 0.00467 -0.00727 -0.00260 3.11943 D3 -0.00314 -0.00007 -0.00100 0.00014 -0.00087 -0.00401 D4 3.13244 -0.00004 -0.00068 0.00022 -0.00046 3.13198 D5 -2.80052 0.00095 0.01202 -0.00563 0.00639 -2.79413 D6 -0.71799 0.00085 0.01060 -0.00562 0.00497 -0.71301 D7 1.40504 -0.00015 0.01169 -0.00853 0.00316 1.40819 D8 3.09727 0.00006 0.00067 0.00050 0.00118 3.09845 D9 -0.00095 0.00012 0.00234 -0.00194 0.00041 -0.00054 D10 -1.00581 -0.00024 0.00015 0.00045 0.00059 -1.00522 D11 1.07472 0.00045 0.00007 0.00723 0.00730 1.08202 D12 3.13695 0.00019 0.00184 0.00284 0.00468 -3.14156 D13 2.08206 -0.00028 -0.00197 0.00360 0.00164 2.08370 D14 -2.12060 0.00041 -0.00204 0.01039 0.00834 -2.11225 D15 -0.05836 0.00015 -0.00027 0.00599 0.00572 -0.05264 D16 -0.00421 -0.00016 -0.00249 0.00151 -0.00097 -0.00518 D17 -3.14029 0.00000 -0.00269 0.00462 0.00193 -3.13835 D18 -3.09648 -0.00017 -0.00057 -0.00144 -0.00201 -3.09849 D19 0.05063 -0.00001 -0.00078 0.00167 0.00090 0.05153 D20 -0.00695 0.00001 0.00066 -0.00114 -0.00048 -0.00743 D21 -3.12169 0.00001 -0.00406 0.00720 0.00314 -3.11855 D22 0.00452 -0.00007 -0.00150 0.00128 -0.00022 0.00431 D23 -3.13320 -0.00001 0.00027 -0.00039 -0.00012 -3.13331 D24 0.00588 -0.00004 -0.00153 0.00179 0.00027 0.00616 D25 3.14124 -0.00003 -0.00134 0.00191 0.00057 -3.14138 D26 0.00725 0.00012 0.00142 -0.00036 0.00106 0.00831 D27 -3.14013 -0.00005 0.00164 -0.00364 -0.00199 3.14106 D28 -0.00834 -0.00004 0.00011 -0.00094 -0.00083 -0.00917 D29 3.13963 -0.00006 -0.00008 -0.00105 -0.00113 3.13850 D30 -0.93677 0.00011 0.02487 -0.02460 0.00028 -0.93649 D31 1.23027 -0.00006 0.02034 -0.01866 0.00169 1.23195 D32 -3.00402 -0.00007 0.02123 -0.02000 0.00123 -3.00278 D33 -3.00999 -0.00031 0.02639 -0.02696 -0.00057 -3.01056 D34 -0.84295 -0.00047 0.02186 -0.02102 0.00084 -0.84211 D35 1.20595 -0.00048 0.02275 -0.02236 0.00038 1.20634 D36 1.15679 0.00087 0.02621 -0.02314 0.00307 1.15986 D37 -2.95935 0.00070 0.02168 -0.01720 0.00447 -2.95488 D38 -0.91045 0.00069 0.02257 -0.01855 0.00402 -0.90643 D39 1.13479 0.00151 0.02229 0.03050 0.05280 1.18759 D40 -0.94487 0.00065 0.02009 0.02683 0.04692 -0.89795 D41 -3.04624 0.00088 0.02089 0.02656 0.04746 -2.99878 D42 -3.09151 0.00019 0.01918 0.03073 0.04991 -3.04160 D43 1.11202 -0.00067 0.01697 0.02706 0.04403 1.15605 D44 -0.98935 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0.00296 0.00027 -1.02438 D63 1.93532 0.00004 -0.00045 0.00031 -0.00013 1.93519 D64 -1.23498 0.00005 0.00460 -0.00859 -0.00398 -1.23897 D65 -2.16964 -0.00006 -0.00534 0.00733 0.00199 -2.16765 D66 0.94324 -0.00006 -0.00029 -0.00157 -0.00186 0.94138 D67 -0.10167 -0.00006 -0.00143 0.00077 -0.00065 -0.10233 D68 3.01121 -0.00006 0.00362 -0.00813 -0.00451 3.00671 D69 -0.00163 0.00036 0.00325 -0.00068 0.00258 0.00095 D70 -3.13829 -0.00013 0.00052 -0.00515 -0.00462 3.14028 D71 3.13059 0.00065 0.00329 0.00781 0.01109 -3.14150 D72 -0.00607 0.00015 0.00056 0.00334 0.00390 -0.00217 D73 3.13766 0.00010 -0.00073 0.00480 0.00408 -3.14144 D74 0.00120 0.00034 0.00148 0.00584 0.00734 0.00854 D75 0.00519 -0.00017 -0.00078 -0.00342 -0.00421 0.00098 D76 -3.13128 0.00007 0.00143 -0.00239 -0.00095 -3.13222 D77 -3.13409 -0.00052 -0.00282 -0.00531 -0.00812 3.14098 D78 0.00685 -0.00042 -0.00230 -0.00417 -0.00646 0.00039 D79 0.00268 -0.00003 -0.00015 -0.00093 -0.00108 0.00160 D80 -3.13956 0.00006 0.00037 0.00021 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-0.00130 D99 -0.00118 -0.00005 0.00018 -0.00126 -0.00108 -0.00226 D100 3.13871 0.00001 -0.00005 0.00084 0.00079 3.13950 D101 -3.13516 -0.00001 0.00044 -0.00099 -0.00055 -3.13571 D102 0.01523 -0.00001 0.00117 -0.00233 -0.00116 0.01408 D103 0.00553 -0.00000 0.00021 -0.00043 -0.00022 0.00531 D104 -3.12726 -0.00000 0.00094 -0.00176 -0.00083 -3.12809 D105 3.13632 0.00001 -0.00063 0.00132 0.00068 3.13700 D106 -0.00335 0.00001 -0.00067 0.00140 0.00073 -0.00262 D107 -0.00439 0.00000 -0.00041 0.00077 0.00036 -0.00403 D108 3.13913 0.00000 -0.00044 0.00085 0.00041 3.13953 D109 -0.00287 0.00000 0.00014 -0.00022 -0.00009 -0.00296 D110 -3.14027 0.00000 0.00032 -0.00052 -0.00020 -3.14047 D111 3.13005 0.00000 -0.00059 0.00111 0.00052 3.13056 D112 -0.00735 0.00000 -0.00040 0.00081 0.00040 -0.00695 D113 0.00063 0.00000 0.00026 -0.00045 -0.00020 0.00043 D114 -3.13944 -0.00000 0.00000 -0.00008 -0.00008 -3.13952 D115 3.14026 -0.00000 0.00029 -0.00053 -0.00024 3.14002 D116 0.00019 -0.00000 0.00004 -0.00016 -0.00012 0.00007 D117 -0.00099 0.00000 -0.00029 0.00054 0.00026 -0.00073 D118 -3.14105 0.00001 0.00003 0.00012 0.00014 -3.14090 D119 3.13643 -0.00000 -0.00046 0.00083 0.00036 3.13680 D120 -0.00363 0.00001 -0.00015 0.00040 0.00025 -0.00338 D121 0.00210 -0.00000 0.00009 -0.00021 -0.00011 0.00199 D122 -3.14102 -0.00001 -0.00022 0.00022 -0.00000 -3.14103 D123 -3.14101 0.00000 0.00035 -0.00058 -0.00023 -3.14124 D124 -0.00095 -0.00000 0.00003 -0.00015 -0.00012 -0.00107 Item Value Threshold Converged? Maximum Force 0.001791 0.000002 NO RMS Force 0.000420 0.000001 NO Maximum Displacement 0.368888 0.000006 NO RMS Displacement 0.055285 0.000004 NO Predicted change in Energy=-2.347288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.766928 -1.688259 2.585044 2 9 0 -3.581198 -1.065820 1.738989 3 9 0 -6.980266 -1.093964 -1.471208 4 8 0 -0.846157 0.286511 -1.244080 5 7 0 -2.155163 2.037138 0.733902 6 7 0 1.554444 -1.019076 0.243035 7 7 0 -1.852944 2.753522 -0.369828 8 7 0 -3.573327 3.701880 0.728282 9 7 0 8.651648 0.922393 -1.695233 10 6 0 -1.545374 -0.201452 -0.128711 11 6 0 -0.881331 -1.552789 0.285337 12 6 0 -1.434434 0.817079 1.029723 13 6 0 -3.018476 -0.447394 -0.478410 14 6 0 -0.808297 -2.520126 -0.897796 15 6 0 0.485560 -1.373303 0.888440 16 6 0 -3.963490 -0.864871 0.458784 17 6 0 -3.482224 -0.258981 -1.782483 18 6 0 2.660660 -0.967603 1.061168 19 6 0 -5.296063 -1.089209 0.157848 20 6 0 -4.810361 -0.471954 -2.136309 21 6 0 -3.183526 2.613727 1.373057 22 6 0 2.419584 -1.299958 2.370888 23 6 0 -5.696777 -0.884476 -1.153928 24 6 0 3.954657 -0.571726 0.487522 25 6 0 -2.733976 3.739343 -0.332078 26 6 0 5.140457 -0.630925 1.234641 27 6 0 4.013237 -0.121559 -0.839962 28 6 0 6.348934 -0.247191 0.679083 29 6 0 5.216610 0.263622 -1.407191 30 6 0 6.393303 0.203781 -0.648399 31 6 0 7.638036 0.599888 -1.225918 32 1 0 -1.523791 -1.985545 1.057946 33 1 0 -0.380186 1.064661 1.177519 34 1 0 -1.841154 0.411979 1.956129 35 1 0 -0.151097 -2.121157 -1.671841 36 1 0 -1.801015 -2.680869 -1.325761 37 1 0 -0.415170 -3.485205 -0.568229 38 1 0 -1.030696 1.243258 -1.307876 39 1 0 -2.765887 0.056868 -2.532433 40 1 0 -5.993331 -1.411063 0.922216 41 1 0 -5.158080 -0.323552 -3.152527 42 1 0 -3.600624 2.218020 2.288742 43 1 0 3.107711 -1.331707 3.203802 44 1 0 -2.761411 4.506949 -1.093505 45 1 0 5.126088 -0.986972 2.259355 46 1 0 3.097075 -0.077732 -1.417713 47 1 0 7.260631 -0.297616 1.264748 48 1 0 5.251866 0.612250 -2.434004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.473191 0.000000 3 F 8.765009 4.675449 0.000000 4 O 4.600429 4.267078 6.291629 0.000000 5 N 5.083692 3.559793 6.160189 2.947984 0.000000 6 N 2.559882 5.349288 8.705487 3.111101 4.831416 7 N 5.943435 4.692691 6.504277 2.804297 1.350098 8 N 7.165122 4.873660 6.280535 4.795041 2.186913 9 N 9.343719 12.860381 15.763014 9.529752 11.132408 10 C 3.862875 2.894826 5.668944 1.403945 2.475324 11 C 2.832624 3.104759 6.363410 2.392358 3.835549 12 C 3.679910 2.942272 6.376754 2.407852 1.447585 13 C 5.025314 2.369803 4.135152 2.417404 2.896188 14 C 3.911970 4.093486 6.360499 2.828172 5.024454 15 C 1.748379 4.166113 7.834828 3.012656 4.316064 16 C 5.251267 1.351093 3.588633 3.734059 3.430363 17 C 6.258868 3.614077 3.609763 2.745231 3.655878 18 C 2.535304 6.279322 9.968769 4.380038 5.685748 19 C 6.558201 2.332663 2.343157 4.864121 4.468907 20 C 7.407882 4.108705 2.353241 4.133553 4.645829 21 C 5.965072 3.719022 6.020968 4.210539 1.341083 22 C 1.711115 6.038502 10.156836 5.123469 5.894424 23 C 7.510357 3.588527 1.338617 4.990777 4.964147 24 C 3.975910 7.655025 11.121236 5.175213 6.648066 25 C 7.086946 5.300632 6.533716 4.039512 2.090178 26 C 4.697798 8.747044 12.427709 6.544103 7.784303 27 C 4.972297 8.075771 11.054463 4.893214 6.722067 28 C 6.071915 10.020034 13.528058 7.466774 8.805727 29 C 6.288677 9.437548 12.272365 6.065004 7.878622 30 C 6.759517 10.334515 13.461557 7.264397 8.851454 31 C 8.183592 11.723330 14.718154 8.489997 10.090259 32 H 2.769079 2.354281 6.079857 3.304656 4.084802 33 H 3.297813 3.885959 7.432124 2.585882 2.071968 34 H 3.407144 2.293206 6.358063 3.353670 2.057566 35 H 4.376213 4.951070 6.908902 2.542233 5.205314 36 H 4.782677 3.894885 5.418862 3.118296 5.160157 37 H 3.817001 4.604391 7.045133 3.855952 5.934593 38 H 5.194234 4.595682 6.394269 0.976468 2.462424 39 H 6.458702 4.491126 4.495732 2.323350 3.868255 40 H 6.967276 2.569960 2.608269 5.836780 5.163050 41 H 8.359896 5.192730 2.596291 4.754685 5.449284 42 H 5.867054 3.329596 6.043876 4.878386 2.130634 43 H 2.447296 6.852582 11.121130 6.167281 6.719179 44 H 8.022563 6.304827 7.022224 4.637130 3.131601 45 H 4.427207 8.723178 12.668558 7.040136 8.030496 46 H 4.903616 7.452545 10.128593 3.963824 6.057073 47 H 6.770913 10.879352 14.523181 8.506199 9.715455 48 H 7.113218 9.912256 12.388027 6.221568 8.181077 6 7 8 9 10 6 N 0.000000 7 N 5.120389 0.000000 8 N 6.986911 2.250543 0.000000 9 N 7.608974 10.745054 12.769063 0.000000 10 C 3.227317 2.980706 4.481410 10.377681 0.000000 11 C 2.493920 4.462913 5.920692 10.046236 1.561570 12 C 3.594959 2.425635 3.603860 10.448230 1.546507 13 C 4.664644 3.408242 4.356655 11.813076 1.533886 14 C 3.022779 5.401981 7.000206 10.098386 2.551670 15 C 1.297898 4.907395 6.500592 8.867388 2.555880 16 C 5.524303 4.270102 4.591305 12.921912 2.575376 17 C 5.481651 3.704770 4.690486 12.191559 2.547481 18 C 1.376847 6.022221 7.795991 6.860158 4.437739 19 C 6.851396 5.186529 5.123256 14.213342 3.864958 20 C 6.816990 4.719159 5.211240 13.541212 3.842364 21 C 6.076394 2.197189 1.323539 12.342866 3.586654 22 C 2.314114 6.495900 7.976937 7.766003 4.814105 23 C 7.385785 5.350223 5.393182 14.471872 4.330328 24 C 2.453756 6.746892 8.659805 5.390596 5.546818 25 C 6.431473 1.322681 1.352877 11.807871 4.121165 26 C 3.740780 7.933251 9.744723 4.829639 6.836923 27 C 2.832681 6.549748 8.639099 4.830753 5.604500 28 C 4.875764 8.796323 10.679365 3.508246 7.935661 29 C 4.216636 7.566659 9.677027 3.509477 6.897480 30 C 5.069970 8.635935 10.652026 2.590826 7.965983 31 C 6.464438 9.769838 11.795588 1.162615 9.283373 32 H 3.327713 4.960407 6.054426 10.935065 2.142804 33 H 2.992994 2.723151 4.165680 9.478763 2.160311 34 H 4.063582 3.300460 3.915543 11.121684 2.193249 35 H 2.791093 5.324848 7.167985 9.314079 2.830286 36 H 4.059776 5.518071 6.935392 11.062466 2.765102 37 H 3.258730 6.405331 7.956701 10.144172 3.500510 38 H 3.769141 1.958806 4.081144 9.695399 1.934557 39 H 5.246536 3.575229 4.956847 11.480860 2.708184 40 H 7.588402 6.012982 5.660055 15.058933 4.727783 41 H 7.554573 5.304311 5.811732 13.942190 4.712750 42 H 6.421716 3.226321 2.153514 12.948702 3.990236 43 H 3.358053 7.353097 8.723616 7.734128 5.833894 44 H 7.137920 2.103219 2.150872 11.977856 4.957683 45 H 4.101612 8.343308 10.000467 5.631519 7.129398 46 H 2.454368 5.797996 7.961471 5.650712 4.819665 47 H 5.841659 9.748771 11.561073 3.490678 8.916092 48 H 4.847545 7.702220 9.870658 3.492919 7.223501 11 12 13 14 15 11 C 0.000000 12 C 2.544859 0.000000 13 C 2.524401 2.526370 0.000000 14 C 1.529993 3.904397 3.058921 0.000000 15 C 1.504772 2.916181 3.873481 2.485942 0.000000 16 C 3.162755 3.090478 1.394873 3.812535 4.498572 17 C 3.565735 3.641408 1.396842 3.611833 4.911095 18 C 3.672881 4.467200 5.907073 4.275691 2.219344 19 C 4.440836 4.393891 2.450337 4.827210 5.834521 20 C 4.740237 4.804399 2.441328 4.663201 6.165089 21 C 4.882940 2.530839 3.581289 6.095485 5.439987 22 C 3.912734 4.597175 6.198215 4.753138 2.437925 23 C 5.070172 5.082439 2.796544 5.161220 6.529281 24 C 4.938638 5.591517 7.040815 5.329268 3.583001 25 C 5.640936 3.476052 4.198942 6.573373 6.163946 26 C 6.165464 6.735570 8.338850 6.595760 4.726420 27 C 5.222214 5.835571 7.048538 5.385505 4.122954 28 C 7.357741 7.863615 9.440776 7.673248 5.974204 29 C 6.583987 7.105016 8.317742 6.656444 5.507475 30 C 7.541731 8.029053 9.435810 7.703565 6.304800 31 C 8.916138 9.351192 10.733910 9.010144 7.715044 32 H 1.094055 2.804190 2.638254 2.150032 2.107383 33 H 2.810370 1.092968 3.462511 4.164242 2.603220 34 H 2.751930 1.089842 2.837532 4.220062 3.121024 35 H 2.164908 4.192687 3.528119 1.090978 2.742199 36 H 2.171179 4.233004 2.681161 1.092923 3.441052 37 H 2.163356 4.701276 4.001696 1.092950 2.719067 38 H 3.221571 2.410187 2.738173 3.792188 3.737543 39 H 3.752650 3.878098 2.130045 3.625617 4.931498 40 H 5.153469 5.075403 3.426393 5.605983 6.479089 41 H 5.623212 5.714699 3.426973 5.369298 7.020118 42 H 5.062331 2.870566 3.885931 6.356190 5.617415 43 H 4.947603 5.474941 7.202143 5.794011 3.498329 44 H 6.492791 4.459160 4.998994 7.296078 7.003449 45 H 6.348699 6.914264 8.609322 6.894570 4.854190 46 H 4.572077 5.227352 6.198299 4.635465 3.717104 47 H 8.296159 8.769375 10.426940 8.644290 6.870248 48 H 7.049704 7.532992 8.564214 6.992660 6.139930 16 17 18 19 20 16 C 0.000000 17 C 2.371076 0.000000 18 C 6.652277 6.806139 0.000000 19 C 1.384428 2.782836 8.008759 0.000000 20 C 2.757913 1.390862 8.141602 2.424885 0.000000 21 C 3.680338 4.277745 6.861320 4.432977 4.948097 22 C 6.677505 7.291465 1.372568 8.029519 8.559937 23 C 2.367595 2.385492 8.646405 1.386810 1.385995 24 C 7.923624 7.781898 1.469767 9.271046 9.149862 25 C 4.830731 4.318581 7.293736 5.488099 5.030074 26 C 9.139942 9.142867 2.508553 10.501927 10.507491 27 C 8.115876 7.555738 2.481845 9.412494 8.925199 28 C 10.333255 10.134649 3.777346 11.687029 11.511160 29 C 9.435550 8.722596 3.760531 10.714280 10.080319 30 C 10.470484 9.951198 4.269355 11.788263 11.322216 31 C 11.814362 11.167256 5.697549 13.117117 12.527579 32 H 2.750825 3.858047 4.306489 3.980406 4.826569 33 H 4.132765 4.487347 3.659287 5.463033 5.741872 34 H 2.894253 4.137695 4.792759 4.174179 5.132794 35 H 4.544464 3.817898 4.087298 5.557279 4.964306 36 H 3.340471 2.983387 5.342214 4.117018 3.820007 37 H 4.528960 4.614083 4.295810 5.485536 5.554841 38 H 4.020769 2.914098 4.911862 5.077609 4.232508 39 H 3.351304 1.084124 6.588697 3.866897 2.148590 40 H 2.152521 3.866309 8.666460 1.083527 3.411146 41 H 3.842087 2.165567 8.905208 3.400566 1.084265 42 H 3.603420 4.767014 7.131537 4.284038 5.317941 43 H 7.599668 8.333129 2.218852 8.942039 9.589152 44 H 5.719358 4.869122 8.000763 6.269556 5.484078 45 H 9.267006 9.537792 2.741234 10.632404 10.877505 46 H 7.347953 6.591896 2.669678 8.599433 7.949801 47 H 11.267309 11.166739 4.652963 12.630219 12.542186 48 H 9.771024 8.801583 4.628879 10.994157 10.124848 21 22 23 24 25 21 C 0.000000 22 C 6.907057 0.000000 23 C 4.993947 8.858457 0.000000 24 C 7.866698 2.536501 9.795016 0.000000 25 C 2.092030 7.698036 5.552776 7.999680 0.000000 26 C 8.935079 3.023543 11.100234 1.402788 9.141146 27 C 8.010783 3.773316 9.744999 1.402959 7.790340 28 C 9.976685 4.405713 12.201033 2.423753 9.970665 29 C 9.155057 4.953990 10.976534 2.424927 8.743473 30 C 10.080168 5.212271 12.149482 2.799772 9.793237 31 C 11.310014 6.616545 13.417368 4.227982 10.873535 32 H 4.899727 4.212369 4.849593 5.686621 6.014238 33 H 3.208825 3.854123 6.123799 4.684519 3.869514 34 H 2.643791 4.610493 5.120456 6.059366 4.135743 35 H 6.394228 4.860702 5.705452 4.890890 6.543064 36 H 6.101451 5.778026 4.293427 6.392514 6.563302 37 H 6.973476 4.631365 5.916267 5.357084 7.591227 38 H 3.701387 5.648511 5.130621 5.601014 3.175497 39 H 4.686662 7.264479 3.372910 7.394658 4.289895 40 H 4.929219 8.537455 2.162316 9.992793 6.222807 41 H 5.745205 9.427750 2.144581 9.815983 5.508024 42 H 1.081219 6.973222 5.086385 8.252839 3.151857 43 H 7.648382 1.080867 9.834065 2.945007 8.505487 44 H 3.137897 8.518504 6.139014 8.567273 1.081547 45 H 9.099464 2.726823 11.348807 2.164272 9.530697 46 H 7.380942 4.038110 8.834719 2.146951 7.053356 47 H 10.842881 5.065962 13.194272 3.407152 10.896746 48 H 9.468657 5.896215 11.124369 3.408793 8.830089 26 27 28 29 30 26 C 0.000000 27 C 2.415379 0.000000 28 C 1.384309 2.789043 0.000000 29 C 2.790213 1.384998 2.428092 0.000000 30 C 2.410850 2.409825 1.402696 1.401411 0.000000 31 C 3.715797 3.715994 2.451195 2.451374 1.428211 32 H 6.802824 6.142897 8.071258 7.521214 8.389585 33 H 5.775446 4.977902 6.873896 6.216632 7.067903 34 H 7.095851 6.509738 8.315221 7.819589 8.639051 35 H 6.218438 4.693836 7.161634 5.879583 7.020110 36 H 7.677367 6.371154 8.738641 7.610763 8.713603 37 H 6.500942 5.567652 7.602211 6.817221 7.744053 38 H 6.932538 5.246230 7.786423 6.324427 7.525369 39 H 8.784884 6.989480 9.668829 8.064067 9.352109 40 H 11.165459 10.242046 12.399404 11.571235 12.589808 41 H 11.198285 9.460540 12.128414 10.536848 11.831449 42 H 9.253871 8.557646 10.376029 9.758239 10.609550 43 H 2.915604 4.316997 4.249224 5.315429 5.290775 44 H 9.708632 8.208729 10.427958 9.041740 10.125422 45 H 1.084903 3.404870 2.130700 3.875015 3.388032 46 H 3.393584 1.084007 3.872965 2.146873 3.396500 47 H 2.146425 3.873805 1.084775 3.410611 2.159581 48 H 3.875158 2.147941 3.410793 1.084956 2.158266 31 32 33 34 35 31 C 0.000000 32 H 9.789768 0.000000 33 H 8.383579 3.259737 0.000000 34 H 10.000789 2.579840 1.779510 0.000000 35 H 8.262780 3.058499 4.280277 4.736585 0.000000 36 H 9.993448 2.498477 4.723787 4.509781 1.776310 37 H 9.053986 2.474362 4.873411 4.857351 1.774351 38 H 8.692959 4.033042 2.575315 3.464332 3.496491 39 H 10.499689 4.313361 4.524485 4.596567 3.510205 40 H 13.945342 4.508352 6.140178 4.651132 6.431567 41 H 12.973247 5.805029 6.595809 6.135256 5.522109 42 H 11.886070 4.847479 3.596704 2.543256 6.812775 43 H 6.623996 5.146165 4.691890 5.393366 5.917344 44 H 11.109958 6.950750 4.762051 5.188056 7.147027 45 H 4.579861 6.830917 5.974832 7.112769 6.677527 46 H 4.595245 5.578624 4.486829 6.000728 3.845880 47 H 2.674203 8.947510 7.761797 9.155547 8.178177 48 H 2.674590 8.053061 6.705802 8.344119 6.102821 36 37 38 39 40 36 H 0.000000 37 H 1.772394 0.000000 38 H 3.999060 4.825382 0.000000 39 H 3.143603 4.682975 2.432684 0.000000 40 H 4.923548 6.135093 6.053634 4.950335 0.000000 41 H 4.490423 6.258582 4.784656 2.500364 4.299285 42 H 6.348412 7.129949 4.526627 5.348934 4.556609 43 H 6.814160 5.592536 6.641694 8.326566 9.383012 44 H 7.255414 8.345975 3.700407 4.676939 7.037848 45 H 7.981673 6.703875 7.456879 9.291615 11.207555 46 H 5.547618 4.966725 4.335386 5.969510 9.480956 47 H 9.721320 8.511078 8.816960 10.727316 13.305059 48 H 7.862313 7.237787 6.413807 8.037569 11.908504 41 42 43 44 45 41 H 0.000000 42 H 6.204245 0.000000 43 H 10.475810 7.644584 0.000000 44 H 5.772117 4.169301 9.327559 0.000000 45 H 11.640133 9.296685 2.254921 10.180250 0.000000 46 H 8.439052 7.991712 4.788629 7.446226 4.297027 47 H 13.180947 11.195707 4.698513 11.361626 2.453717 48 H 10.476592 10.161172 6.337289 9.009897 4.959935 46 47 48 46 H 0.000000 47 H 4.957736 0.000000 48 H 2.480332 4.306247 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2762157 0.0623059 0.0595776 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2894625668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.004094 0.009110 0.002611 Rot= 1.000000 -0.000377 0.000003 0.000552 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3414 702. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 770. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2731 1891. Error on total polarization charges = 0.00853 SCF Done: E(RPBE1PBE) = -1793.74672792 A.U. after 10 cycles NFock= 10 Conv=0.92D-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 -0.000354990 -0.000021803 0.000056554 2 9 0.000045573 -0.000250186 0.000105163 3 9 0.000061787 -0.000035846 0.000049770 4 8 0.000016168 0.000795163 0.000303524 5 7 0.000629243 0.000880006 -0.001046245 6 7 0.000346001 0.000188451 0.000211297 7 7 0.001187910 -0.001628611 -0.000789799 8 7 -0.000895476 0.000348436 0.000684163 9 7 -0.000330046 -0.000096482 0.000141285 10 6 -0.000140132 -0.000164517 0.000368941 11 6 -0.000062853 0.000612535 -0.000595415 12 6 0.000167197 0.000051710 -0.000305659 13 6 -0.000114964 0.000288497 -0.000308567 14 6 0.000111663 0.000193266 0.000081557 15 6 0.000418110 0.000215152 -0.000006954 16 6 0.000129941 0.000083051 -0.000084051 17 6 0.000302048 -0.000174943 0.000374582 18 6 -0.000324748 -0.000055455 -0.000612711 19 6 -0.000166758 -0.000024674 -0.000259645 20 6 -0.000147435 -0.000101414 0.000171109 21 6 -0.000048525 0.001264696 -0.001328597 22 6 -0.000132303 -0.000017090 0.000150681 23 6 -0.000013208 0.000078362 -0.000018675 24 6 -0.000038657 0.000089037 -0.000343286 25 6 -0.000092293 -0.001601866 0.002093366 26 6 -0.000272084 0.000133142 -0.000412349 27 6 -0.000257066 -0.000340609 0.000780605 28 6 -0.000230068 0.000128747 -0.000505826 29 6 0.000344333 -0.000090603 0.000503794 30 6 -0.000007447 -0.000038360 0.000168680 31 6 0.000724746 0.000200028 -0.000291161 32 1 -0.000427493 -0.000109412 0.000247289 33 1 0.000205323 -0.000176469 -0.000026675 34 1 0.000041615 -0.000047551 0.000042739 35 1 0.000059737 0.000089874 0.000006018 36 1 -0.000016953 0.000008425 0.000017879 37 1 0.000117701 -0.000042429 -0.000017960 38 1 -0.000510141 -0.000718661 0.000286659 39 1 0.000111926 0.000018576 0.000023942 40 1 0.000041374 0.000030002 -0.000087478 41 1 0.000020362 -0.000002922 0.000129627 42 1 -0.000196765 0.000151453 -0.000085378 43 1 -0.000157781 0.000030620 -0.000089628 44 1 -0.000039732 -0.000081596 0.000207808 45 1 -0.000032154 -0.000037202 0.000040022 46 1 -0.000263932 -0.000065166 0.000043924 47 1 0.000070569 0.000063302 -0.000177582 48 1 0.000120676 -0.000018666 0.000102662 ------------------------------------------------------------------- Cartesian Forces: Max 0.002093366 RMS 0.000429506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001812962 RMS 0.000383309 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= -1.09D-04 DEPred=-2.35D-04 R= 4.64D-01 Trust test= 4.64D-01 RLast= 1.90D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00251 0.00324 0.00379 0.00695 0.00716 Eigenvalues --- 0.01052 0.01164 0.01268 0.01391 0.01696 Eigenvalues --- 0.01697 0.01697 0.01711 0.01776 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 0.03776 0.04714 Eigenvalues --- 0.04826 0.05213 0.05492 0.05608 0.05689 Eigenvalues --- 0.05841 0.06456 0.06861 0.09262 0.12624 Eigenvalues --- 0.13690 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 0.16178 0.16869 Eigenvalues --- 0.16992 0.18192 0.18629 0.21724 0.22175 Eigenvalues --- 0.22459 0.22935 0.23313 0.23624 0.23848 Eigenvalues --- 0.24035 0.24467 0.24642 0.24810 0.24994 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26028 0.27231 0.27835 0.29129 0.29451 Eigenvalues --- 0.29686 0.31163 0.32358 0.33260 0.34375 Eigenvalues --- 0.34447 0.34454 0.34504 0.34721 0.34830 Eigenvalues --- 0.35314 0.35397 0.35408 0.35463 0.35478 Eigenvalues --- 0.35527 0.35610 0.35817 0.35823 0.35896 Eigenvalues --- 0.36005 0.39422 0.41055 0.41665 0.42391 Eigenvalues --- 0.42858 0.43027 0.44685 0.45479 0.45736 Eigenvalues --- 0.46716 0.46844 0.47354 0.47495 0.47698 Eigenvalues --- 0.47808 0.48123 0.48331 0.49537 0.52044 Eigenvalues --- 0.52593 0.53473 0.55565 0.56661 0.59613 Eigenvalues --- 0.61596 0.64842 1.26311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.57852833D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.24245 0.28543 0.47212 Iteration 1 RMS(Cart)= 0.04148601 RMS(Int)= 0.00017281 Iteration 2 RMS(Cart)= 0.00049917 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30396 -0.00018 0.00200 -0.00271 -0.00071 3.30325 R2 3.23354 0.00002 0.00217 -0.00255 -0.00038 3.23316 R3 2.55320 0.00015 0.00223 -0.00257 -0.00034 2.55286 R4 2.52962 -0.00007 -0.00285 0.00340 0.00055 2.53017 R5 2.65307 -0.00069 -0.00332 0.00317 -0.00015 2.65292 R6 1.84526 -0.00063 -0.00053 0.00024 -0.00030 1.84496 R7 2.55132 -0.00153 -0.00157 0.00051 -0.00106 2.55025 R8 2.73554 -0.00077 -0.00188 0.00167 -0.00021 2.73533 R9 2.53428 0.00059 0.00231 -0.00218 0.00013 2.53441 R10 2.45267 -0.00030 -0.00254 0.00282 0.00028 2.45295 R11 2.60186 -0.00081 -0.00175 0.00122 -0.00053 2.60133 R12 2.49951 0.00031 0.00075 -0.00058 0.00017 2.49968 R13 2.50113 -0.00146 -0.00376 0.00328 -0.00048 2.50065 R14 2.55657 -0.00026 -0.00155 0.00146 -0.00009 2.55647 R15 2.19702 -0.00037 -0.00072 0.00071 -0.00000 2.19702 R16 2.95094 -0.00126 -0.00071 -0.00160 -0.00232 2.94862 R17 2.92247 -0.00092 -0.00113 -0.00012 -0.00125 2.92122 R18 2.89862 -0.00027 -0.00073 0.00059 -0.00014 2.89849 R19 2.89127 -0.00022 -0.00066 0.00045 -0.00021 2.89106 R20 2.84361 -0.00040 -0.00115 0.00067 -0.00048 2.84313 R21 2.06747 0.00047 0.00155 -0.00136 0.00020 2.06766 R22 2.06541 0.00015 0.00037 -0.00021 0.00016 2.06557 R23 2.05950 0.00004 0.00039 -0.00028 0.00011 2.05961 R24 2.63593 -0.00002 -0.00086 0.00109 0.00023 2.63615 R25 2.63965 -0.00056 -0.00090 0.00049 -0.00041 2.63924 R26 2.06165 0.00006 -0.00022 0.00039 0.00017 2.06182 R27 2.06533 0.00001 0.00022 -0.00027 -0.00005 2.06527 R28 2.06538 0.00008 0.00020 -0.00012 0.00008 2.06545 R29 2.61619 0.00013 -0.00027 0.00049 0.00022 2.61641 R30 2.62835 0.00007 -0.00047 0.00065 0.00018 2.62852 R31 2.04870 0.00006 0.00028 -0.00028 -0.00001 2.04869 R32 2.59378 0.00029 0.00001 0.00031 0.00032 2.59410 R33 2.77746 -0.00020 -0.00026 0.00001 -0.00025 2.77720 R34 2.62069 -0.00026 0.00014 -0.00047 -0.00033 2.62036 R35 2.04757 -0.00010 -0.00026 0.00017 -0.00009 2.04748 R36 2.61915 -0.00022 -0.00001 -0.00025 -0.00026 2.61889 R37 2.04896 -0.00013 -0.00020 0.00005 -0.00015 2.04881 R38 2.04321 -0.00005 0.00022 -0.00037 -0.00014 2.04306 R39 2.04254 -0.00017 -0.00043 0.00027 -0.00016 2.04238 R40 2.65088 -0.00030 -0.00156 0.00154 -0.00002 2.65086 R41 2.65121 -0.00092 -0.00162 0.00086 -0.00076 2.65045 R42 2.04383 -0.00020 -0.00037 0.00012 -0.00024 2.04359 R43 2.61596 0.00026 0.00013 0.00013 0.00027 2.61623 R44 2.05017 0.00005 0.00067 -0.00074 -0.00007 2.05010 R45 2.61727 0.00040 0.00036 0.00001 0.00037 2.61764 R46 2.04848 0.00020 0.00064 -0.00047 0.00017 2.04864 R47 2.65071 -0.00060 -0.00134 0.00092 -0.00042 2.65029 R48 2.04993 -0.00004 0.00014 -0.00023 -0.00009 2.04984 R49 2.64828 -0.00033 -0.00098 0.00080 -0.00018 2.64810 R50 2.05027 -0.00010 0.00007 -0.00025 -0.00017 2.05010 R51 2.69893 0.00043 0.00146 -0.00121 0.00025 2.69918 A1 1.56390 -0.00041 -0.00197 0.00164 -0.00033 1.56357 A2 1.87374 -0.00105 -0.00016 -0.00245 -0.00261 1.87113 A3 2.09766 -0.00137 -0.00171 0.00013 -0.00158 2.09609 A4 1.91043 0.00065 -0.00057 0.00154 0.00097 1.91140 A5 2.27412 0.00072 0.00217 -0.00168 0.00049 2.27461 A6 1.95670 -0.00011 0.00124 -0.00194 -0.00070 1.95599 A7 1.79573 -0.00161 -0.00268 -0.00002 -0.00270 1.79303 A8 1.79453 -0.00145 -0.00278 -0.00024 -0.00302 1.79151 A9 1.87511 0.00044 0.00017 -0.00097 -0.00080 1.87431 A10 1.90759 -0.00065 -0.00209 -0.00027 -0.00236 1.90523 A11 1.93147 -0.00017 0.00004 0.00022 0.00027 1.93174 A12 1.91858 -0.00022 0.00071 -0.00128 -0.00057 1.91801 A13 1.90719 -0.00013 -0.00188 0.00415 0.00228 1.90947 A14 1.92332 0.00072 0.00297 -0.00184 0.00112 1.92444 A15 1.94163 0.00029 -0.00259 0.00330 0.00072 1.94235 A16 1.97070 -0.00054 -0.00267 0.00055 -0.00211 1.96859 A17 1.85441 0.00000 0.00071 -0.00023 0.00047 1.85489 A18 1.91982 0.00008 -0.00087 0.00057 -0.00027 1.91955 A19 1.90079 0.00001 0.00414 -0.00318 0.00096 1.90174 A20 1.87294 0.00015 0.00178 -0.00142 0.00035 1.87329 A21 1.94582 -0.00144 -0.00106 -0.00115 -0.00221 1.94361 A22 1.89332 0.00025 0.00056 -0.00126 -0.00070 1.89262 A23 1.87673 0.00080 0.00252 -0.00044 0.00208 1.87881 A24 1.89618 0.00011 -0.00395 0.00339 -0.00055 1.89563 A25 1.94460 0.00048 0.00045 0.00098 0.00143 1.94603 A26 1.90628 -0.00019 0.00160 -0.00168 -0.00008 1.90620 A27 2.14773 0.00028 0.00181 -0.00182 0.00000 2.14773 A28 2.10605 -0.00034 -0.00192 0.00188 -0.00003 2.10602 A29 2.02941 0.00006 0.00008 -0.00006 0.00002 2.02944 A30 1.92430 -0.00014 -0.00482 0.00530 0.00049 1.92479 A31 1.93097 -0.00000 0.00017 -0.00010 0.00007 1.93104 A32 1.92013 0.00006 0.00120 -0.00124 -0.00004 1.92009 A33 1.89983 0.00006 0.00122 -0.00137 -0.00015 1.89968 A34 1.89671 0.00000 0.00098 -0.00138 -0.00041 1.89631 A35 1.89117 0.00002 0.00136 -0.00135 0.00002 1.89119 A36 1.98141 0.00044 0.00071 0.00004 0.00075 1.98217 A37 2.11020 -0.00024 0.00104 -0.00176 -0.00071 2.10948 A38 2.19117 -0.00020 -0.00159 0.00160 0.00002 2.19119 A39 2.08226 0.00011 0.00008 0.00012 0.00021 2.08246 A40 2.04229 -0.00001 -0.00003 -0.00005 -0.00007 2.04222 A41 2.15864 -0.00010 -0.00005 -0.00008 -0.00013 2.15850 A42 2.13397 -0.00001 -0.00035 0.00040 0.00005 2.13401 A43 2.05527 -0.00010 -0.00353 0.00412 0.00059 2.05587 A44 2.09392 0.00010 0.00388 -0.00453 -0.00065 2.09327 A45 2.00075 0.00000 -0.00077 0.00093 0.00016 2.00091 A46 2.07774 -0.00053 -0.00290 0.00237 -0.00053 2.07721 A47 2.20468 0.00052 0.00366 -0.00330 0.00036 2.20505 A48 2.04858 0.00004 0.00087 -0.00092 -0.00005 2.04853 A49 2.11087 0.00001 0.00050 -0.00057 -0.00007 2.11080 A50 2.12373 -0.00005 -0.00137 0.00149 0.00012 2.12385 A51 2.06687 0.00009 0.00129 -0.00136 -0.00007 2.06679 A52 2.12199 -0.00003 0.00096 -0.00120 -0.00024 2.12175 A53 2.09433 -0.00006 -0.00225 0.00257 0.00031 2.09464 A54 1.92532 0.00060 0.00225 -0.00102 0.00123 1.92655 A55 2.14372 -0.00005 -0.00033 0.00036 0.00003 2.14375 A56 2.21412 -0.00055 -0.00190 0.00063 -0.00127 2.21285 A57 1.92198 0.00008 0.00080 -0.00067 0.00013 1.92211 A58 2.10806 -0.00010 0.00070 -0.00120 -0.00050 2.10756 A59 2.25313 0.00002 -0.00150 0.00186 0.00037 2.25350 A60 2.06933 -0.00001 0.00061 -0.00075 -0.00014 2.06919 A61 2.08495 0.00010 0.00123 -0.00127 -0.00004 2.08490 A62 2.12891 -0.00009 -0.00184 0.00203 0.00019 2.12909 A63 2.12350 0.00061 0.00298 -0.00227 0.00071 2.12420 A64 2.08574 -0.00044 -0.00277 0.00241 -0.00036 2.08538 A65 2.07395 -0.00017 -0.00021 -0.00014 -0.00035 2.07360 A66 1.99873 0.00181 0.00377 -0.00026 0.00351 2.00224 A67 2.12443 -0.00082 -0.00121 -0.00038 -0.00159 2.12284 A68 2.16001 -0.00100 -0.00256 0.00065 -0.00191 2.15810 A69 2.10890 0.00012 0.00027 -0.00006 0.00021 2.10911 A70 2.10099 -0.00010 -0.00116 0.00116 -0.00000 2.10099 A71 2.07327 -0.00003 0.00088 -0.00109 -0.00021 2.07306 A72 2.10951 -0.00001 -0.00120 0.00140 0.00019 2.10971 A73 2.07372 -0.00019 -0.00301 0.00301 0.00000 2.07372 A74 2.09995 0.00020 0.00421 -0.00441 -0.00020 2.09975 A75 2.09041 0.00018 0.00142 -0.00131 0.00012 2.09052 A76 2.09918 0.00011 0.00191 -0.00185 0.00006 2.09924 A77 2.09359 -0.00029 -0.00333 0.00316 -0.00017 2.09342 A78 2.08968 0.00033 0.00273 -0.00253 0.00020 2.08988 A79 2.10041 -0.00004 0.00053 -0.00060 -0.00007 2.10034 A80 2.09309 -0.00029 -0.00325 0.00313 -0.00013 2.09296 A81 2.09392 -0.00046 -0.00301 0.00265 -0.00037 2.09355 A82 2.09372 0.00019 0.00088 -0.00064 0.00024 2.09396 A83 2.09555 0.00027 0.00213 -0.00201 0.00013 2.09567 A84 3.14087 0.00002 -0.00015 0.00058 0.00042 3.14129 A85 3.14132 -0.00001 -0.00024 0.00030 0.00007 3.14139 D1 0.00673 0.00000 -0.00042 0.00042 -0.00000 0.00673 D2 3.11943 0.00009 0.00617 -0.00401 0.00215 3.12158 D3 -0.00401 -0.00003 -0.00024 -0.00067 -0.00091 -0.00492 D4 3.13198 -0.00003 -0.00026 -0.00048 -0.00074 3.13124 D5 -2.79413 -0.00009 0.00596 -0.00796 -0.00200 -2.79614 D6 -0.71301 -0.00047 0.00575 -0.01020 -0.00445 -0.71746 D7 1.40819 -0.00010 0.00811 -0.01253 -0.00443 1.40377 D8 3.09845 0.00009 -0.00029 0.00157 0.00128 3.09973 D9 -0.00054 0.00016 0.00179 0.00189 0.00369 0.00315 D10 -1.00522 0.00039 -0.00032 0.00737 0.00706 -0.99816 D11 1.08202 -0.00020 -0.00547 0.01006 0.00459 1.08661 D12 -3.14156 0.00015 -0.00189 0.00716 0.00527 -3.13629 D13 2.08370 0.00027 -0.00301 0.00708 0.00407 2.08777 D14 -2.11225 -0.00031 -0.00816 0.00976 0.00161 -2.11064 D15 -0.05264 0.00004 -0.00458 0.00687 0.00229 -0.05035 D16 -0.00518 -0.00014 -0.00150 -0.00184 -0.00334 -0.00852 D17 -3.13835 -0.00013 -0.00388 0.00189 -0.00199 -3.14035 D18 -3.09849 0.00002 0.00100 -0.00154 -0.00054 -3.09903 D19 0.05153 0.00002 -0.00138 0.00218 0.00081 0.05233 D20 -0.00743 0.00003 0.00096 -0.00003 0.00093 -0.00649 D21 -3.11855 -0.00006 -0.00603 0.00471 -0.00132 -3.11987 D22 0.00431 -0.00005 -0.00118 -0.00051 -0.00169 0.00261 D23 -3.13331 -0.00000 0.00033 -0.00053 -0.00020 -3.13351 D24 0.00616 -0.00014 -0.00158 -0.00139 -0.00297 0.00319 D25 -3.14138 -0.00007 -0.00164 0.00047 -0.00117 3.14064 D26 0.00831 0.00004 0.00047 0.00091 0.00138 0.00969 D27 3.14106 0.00004 0.00298 -0.00301 -0.00002 3.14103 D28 -0.00917 0.00006 0.00073 0.00034 0.00107 -0.00810 D29 3.13850 -0.00001 0.00078 -0.00156 -0.00077 3.13773 D30 -0.93649 0.00000 0.02213 0.00191 0.02405 -0.91245 D31 1.23195 -0.00007 0.01700 0.00565 0.02265 1.25460 D32 -3.00278 -0.00017 0.01814 0.00409 0.02222 -2.98056 D33 -3.01056 0.00065 0.02414 0.00352 0.02766 -2.98290 D34 -0.84211 0.00058 0.01901 0.00726 0.02626 -0.81585 D35 1.20634 0.00047 0.02014 0.00569 0.02584 1.23217 D36 1.15986 -0.00002 0.02122 0.00396 0.02519 1.18504 D37 -2.95488 -0.00009 0.01609 0.00770 0.02379 -2.93110 D38 -0.90643 -0.00020 0.01723 0.00614 0.02336 -0.88307 D39 1.18759 -0.00062 -0.01997 -0.01136 -0.03133 1.15626 D40 -0.89795 -0.00012 -0.01749 -0.01128 -0.02877 -0.92672 D41 -2.99878 -0.00025 -0.01718 -0.01203 -0.02921 -3.02799 D42 -3.04160 -0.00060 -0.02058 -0.01344 -0.03402 -3.07562 D43 1.15605 -0.00010 -0.01811 -0.01337 -0.03147 1.12458 D44 -0.94478 -0.00023 -0.01779 -0.01411 -0.03190 -0.97668 D45 -0.93855 -0.00045 -0.02056 -0.01028 -0.03084 -0.96939 D46 -3.02408 0.00005 -0.01808 -0.01020 -0.02829 -3.05237 D47 1.15827 -0.00008 -0.01777 -0.01095 -0.02872 1.12955 D48 -3.08001 0.00010 -0.01166 0.01772 0.00607 -3.07394 D49 0.06247 0.00022 -0.00498 0.01149 0.00651 0.06898 D50 1.14179 -0.00026 -0.01074 0.01623 0.00549 1.14728 D51 -1.99891 -0.00014 -0.00406 0.00999 0.00593 -1.99299 D52 -0.96810 -0.00035 -0.01228 0.01631 0.00403 -0.96407 D53 2.17438 -0.00023 -0.00561 0.01008 0.00447 2.17885 D54 1.12897 -0.00021 -0.00343 -0.00077 -0.00421 1.12477 D55 -0.97353 -0.00020 -0.00193 -0.00246 -0.00438 -0.97792 D56 -3.06254 -0.00026 -0.00450 0.00008 -0.00442 -3.06697 D57 -1.06797 0.00021 0.00253 -0.00432 -0.00179 -1.06976 D58 3.11271 0.00023 0.00404 -0.00601 -0.00197 3.11074 D59 1.02370 0.00016 0.00146 -0.00348 -0.00201 1.02169 D60 -3.11605 -0.00003 -0.00156 -0.00107 -0.00263 -3.11867 D61 1.06463 -0.00001 -0.00005 -0.00276 -0.00281 1.06183 D62 -1.02438 -0.00008 -0.00263 -0.00022 -0.00285 -1.02722 D63 1.93519 -0.00018 -0.00030 -0.00380 -0.00410 1.93109 D64 -1.23897 -0.00007 0.00715 -0.00883 -0.00167 -1.24064 D65 -2.16765 -0.00013 -0.00631 0.00139 -0.00492 -2.17257 D66 0.94138 -0.00002 0.00115 -0.00364 -0.00249 0.93889 D67 -0.10233 0.00002 -0.00078 -0.00293 -0.00372 -0.10605 D68 3.00671 0.00013 0.00667 -0.00796 -0.00129 3.00542 D69 0.00095 -0.00008 0.00097 -0.00060 0.00036 0.00131 D70 3.14028 0.00006 0.00396 -0.00373 0.00023 3.14051 D71 -3.14150 -0.00019 -0.00545 0.00539 -0.00006 -3.14156 D72 -0.00217 -0.00005 -0.00245 0.00226 -0.00019 -0.00236 D73 -3.14144 -0.00004 -0.00375 0.00381 0.00005 -3.14139 D74 0.00854 -0.00006 -0.00423 0.00503 0.00080 0.00934 D75 0.00098 0.00007 0.00248 -0.00202 0.00046 0.00144 D76 -3.13222 0.00005 0.00200 -0.00080 0.00121 -3.13101 D77 3.14098 0.00013 0.00362 -0.00393 -0.00032 3.14066 D78 0.00039 0.00011 0.00283 -0.00313 -0.00030 0.00010 D79 0.00160 -0.00000 0.00068 -0.00087 -0.00019 0.00141 D80 -3.13898 -0.00003 -0.00010 -0.00006 -0.00017 -3.13915 D81 0.00067 -0.00004 -0.00079 0.00046 -0.00034 0.00033 D82 -3.14012 -0.00003 -0.00129 0.00143 0.00015 -3.13998 D83 3.13369 -0.00001 -0.00034 -0.00075 -0.00110 3.13260 D84 -0.00710 -0.00000 -0.00083 0.00022 -0.00061 -0.00771 D85 0.00083 0.00005 0.00085 0.00081 0.00165 0.00249 D86 -3.13456 0.00005 0.00085 0.00061 0.00147 -3.13310 D87 3.13812 -0.00000 -0.00082 0.00084 0.00003 3.13814 D88 0.00272 -0.00000 -0.00081 0.00065 -0.00016 0.00256 D89 -3.02682 -0.00005 0.00162 -0.00410 -0.00248 -3.02930 D90 0.11535 -0.00006 0.00208 -0.00476 -0.00268 0.11267 D91 0.11925 0.00000 0.00334 -0.00413 -0.00079 0.11847 D92 -3.02176 -0.00000 0.00381 -0.00479 -0.00099 -3.02275 D93 -3.14121 -0.00002 -0.00043 0.00004 -0.00039 3.14159 D94 0.00022 0.00004 0.00118 -0.00086 0.00033 0.00054 D95 -0.00063 0.00001 0.00037 -0.00078 -0.00041 -0.00104 D96 3.14079 0.00007 0.00198 -0.00168 0.00030 3.14110 D97 3.14012 0.00004 0.00050 0.00015 0.00064 3.14077 D98 -0.00130 -0.00002 -0.00113 0.00105 -0.00007 -0.00138 D99 -0.00226 0.00003 0.00098 -0.00081 0.00017 -0.00209 D100 3.13950 -0.00003 -0.00065 0.00010 -0.00055 3.13895 D101 -3.13571 -0.00000 0.00081 -0.00103 -0.00022 -3.13593 D102 0.01408 0.00001 0.00193 -0.00217 -0.00024 0.01384 D103 0.00531 0.00000 0.00035 -0.00037 -0.00002 0.00529 D104 -3.12809 0.00001 0.00147 -0.00151 -0.00004 -3.12813 D105 3.13700 -0.00000 -0.00108 0.00125 0.00016 3.13716 D106 -0.00262 -0.00000 -0.00115 0.00133 0.00017 -0.00245 D107 -0.00403 -0.00001 -0.00064 0.00061 -0.00003 -0.00406 D108 3.13953 -0.00001 -0.00071 0.00069 -0.00002 3.13951 D109 -0.00296 0.00000 0.00019 -0.00015 0.00004 -0.00292 D110 -3.14047 0.00001 0.00044 -0.00036 0.00008 -3.14040 D111 3.13056 -0.00001 -0.00092 0.00098 0.00006 3.13062 D112 -0.00695 -0.00000 -0.00067 0.00077 0.00010 -0.00685 D113 0.00043 0.00001 0.00038 -0.00031 0.00007 0.00050 D114 -3.13952 -0.00000 0.00006 -0.00014 -0.00008 -3.13960 D115 3.14002 0.00001 0.00044 -0.00039 0.00006 3.14008 D116 0.00007 -0.00000 0.00012 -0.00022 -0.00009 -0.00002 D117 -0.00073 -0.00000 -0.00045 0.00044 -0.00001 -0.00074 D118 -3.14090 0.00001 -0.00009 0.00028 0.00019 -3.14071 D119 3.13680 -0.00001 -0.00069 0.00065 -0.00005 3.13675 D120 -0.00338 0.00000 -0.00032 0.00048 0.00016 -0.00322 D121 0.00199 -0.00000 0.00017 -0.00021 -0.00004 0.00194 D122 -3.14103 -0.00001 -0.00020 -0.00005 -0.00025 -3.14127 D123 -3.14124 0.00001 0.00049 -0.00039 0.00010 -3.14114 D124 -0.00107 -0.00000 0.00012 -0.00022 -0.00010 -0.00117 Item Value Threshold Converged? Maximum Force 0.001813 0.000002 NO RMS Force 0.000383 0.000001 NO Maximum Displacement 0.224508 0.000006 NO RMS Displacement 0.041533 0.000004 NO Predicted change in Energy=-7.909123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747745 -1.719513 2.563977 2 9 0 -3.568836 -1.071435 1.756390 3 9 0 -7.013684 -1.091711 -1.404534 4 8 0 -0.871943 0.268121 -1.266791 5 7 0 -2.107824 2.032274 0.712249 6 7 0 1.544799 -1.024892 0.232189 7 7 0 -1.785182 2.731358 -0.396098 8 7 0 -3.479568 3.736417 0.697256 9 7 0 8.637972 0.979072 -1.652875 10 6 0 -1.555805 -0.221419 -0.142727 11 6 0 -0.887785 -1.573630 0.257207 12 6 0 -1.421669 0.794223 1.014907 13 6 0 -3.034917 -0.461036 -0.470438 14 6 0 -0.802134 -2.525564 -0.937373 15 6 0 0.474815 -1.392147 0.868731 16 6 0 -3.968298 -0.871884 0.481408 17 6 0 -3.516421 -0.273846 -1.768003 18 6 0 2.645563 -0.973831 1.057203 19 6 0 -5.306186 -1.090698 0.200090 20 6 0 -4.850634 -0.481161 -2.102145 21 6 0 -3.120894 2.640580 1.346546 22 6 0 2.398659 -1.317874 2.362991 23 6 0 -5.724610 -0.886990 -1.106119 24 6 0 3.939916 -0.564437 0.494295 25 6 0 -2.637505 3.742336 -0.361534 26 6 0 5.122041 -0.619543 1.247506 27 6 0 4.002756 -0.105209 -0.829463 28 6 0 6.330827 -0.223073 0.701291 29 6 0 5.206499 0.292837 -1.387434 30 6 0 6.379423 0.236930 -0.622705 31 6 0 7.624445 0.646000 -1.190819 32 1 0 -1.531372 -2.019379 1.021597 33 1 0 -0.361541 1.014219 1.164893 34 1 0 -1.841173 0.401840 1.941153 35 1 0 -0.145622 -2.111849 -1.704358 36 1 0 -1.791840 -2.689698 -1.370919 37 1 0 -0.401681 -3.491181 -0.618236 38 1 0 -1.058746 1.224650 -1.324586 39 1 0 -2.809764 0.035738 -2.529653 40 1 0 -5.993812 -1.407593 0.975121 41 1 0 -5.211901 -0.333817 -3.113695 42 1 0 -3.550094 2.261688 2.263660 43 1 0 3.081459 -1.351327 3.200100 44 1 0 -2.642607 4.506240 -1.126969 45 1 0 5.104798 -0.982353 2.269762 46 1 0 3.089572 -0.064421 -1.412294 47 1 0 7.239566 -0.270552 1.291692 48 1 0 5.244790 0.648357 -2.411676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439040 0.000000 3 F 8.739736 4.675342 0.000000 4 O 4.609648 4.266997 6.291987 0.000000 5 N 5.065479 3.585777 6.189307 2.925104 0.000000 6 N 2.560279 5.336162 8.713837 3.124014 4.787314 7 N 5.915067 4.719731 6.555154 2.767607 1.349537 8 N 7.149965 4.923938 6.341791 4.763010 2.187695 9 N 9.344511 12.838763 15.790002 9.544265 11.053288 10 C 3.857055 2.895076 5.669039 1.403865 2.472820 11 C 2.831506 3.112521 6.365553 2.390579 3.833811 12 C 3.663993 2.939524 6.378171 2.405229 1.447474 13 C 5.009987 2.369898 4.135320 2.417500 2.911159 14 C 3.912965 4.126196 6.391989 2.813905 5.019956 15 C 1.748004 4.152338 7.831706 3.021704 4.291989 16 C 5.224618 1.350914 3.588798 3.734063 3.456702 17 C 6.248129 3.613895 3.609967 2.745579 3.667967 18 C 2.535373 6.254370 9.968705 4.395024 5.634744 19 C 6.529429 2.332557 2.343153 4.864220 4.499420 20 C 7.392432 4.108494 2.353342 4.133911 4.664888 21 C 5.954740 3.761340 6.054111 4.185197 1.341150 22 C 1.710914 6.003307 10.140887 5.136879 5.852933 23 C 7.486927 3.588221 1.338908 4.990839 4.990962 24 C 3.975895 7.630943 11.129462 5.191200 6.585253 25 C 7.060477 5.340914 6.603544 4.000859 2.087554 26 C 4.698669 8.717483 12.431093 6.560295 7.719428 27 C 4.971570 8.059109 11.075462 4.908495 6.654690 28 C 6.072868 9.991811 13.537540 7.482948 8.734846 29 C 6.288377 9.420795 12.298380 6.079689 7.805999 30 C 6.760060 10.312118 13.481538 7.279982 8.777171 31 C 8.184323 11.701502 14.742460 8.505126 10.013015 32 H 2.768254 2.364271 6.066500 3.302154 4.104130 33 H 3.265156 3.871248 7.435583 2.594274 2.071430 34 H 3.404489 2.278047 6.338706 3.353832 2.059035 35 H 4.378437 4.977714 6.949881 2.526512 5.183047 36 H 4.782694 3.944180 5.460984 3.099314 5.170731 37 H 3.819223 4.639493 7.077733 3.843712 5.932088 38 H 5.201195 4.589659 6.390087 0.976312 2.429303 39 H 6.456147 4.491345 4.495551 2.324645 3.871537 40 H 6.933279 2.569804 2.608194 5.836757 5.196412 41 H 8.347065 5.192443 2.596547 4.754853 5.465485 42 H 5.866138 3.371554 6.057837 4.859103 2.130646 43 H 2.446720 6.810952 11.098738 6.181029 6.675838 44 H 7.992345 6.346819 7.107771 4.595264 3.128773 45 H 4.428755 8.689270 12.663728 7.056367 7.970930 46 H 4.902470 7.442381 10.155352 3.978110 5.993557 47 H 6.772145 10.847992 14.529249 8.522475 9.644297 48 H 7.112478 9.900023 12.422252 6.234562 8.107715 6 7 8 9 10 6 N 0.000000 7 N 5.058946 0.000000 8 N 6.937623 2.253112 0.000000 9 N 7.608051 10.643878 12.647563 0.000000 10 C 3.224884 2.972491 4.480056 10.374720 0.000000 11 C 2.493833 4.445791 5.925165 10.045136 1.560344 12 C 3.566758 2.423957 3.604491 10.409016 1.545845 13 C 4.667486 3.429103 4.379479 11.820678 1.533814 14 C 3.021256 5.375369 7.003789 10.095049 2.551189 15 C 1.298048 4.869360 6.478326 8.866697 2.552855 16 C 5.520848 4.303414 4.639169 12.918950 2.575417 17 C 5.493704 3.729687 4.707555 12.219342 2.547211 18 C 1.376567 5.955838 7.735194 6.860563 4.433672 19 C 6.851376 5.230776 5.185050 14.218191 3.865038 20 C 6.829812 4.756876 5.244467 13.574853 3.842224 21 C 6.037067 2.197539 1.323284 12.248595 3.585873 22 C 2.314137 6.443087 7.929317 7.767379 4.808183 23 C 7.392861 5.395893 5.446858 14.493615 4.330131 24 C 2.453019 6.665719 8.578303 5.391149 5.543141 25 C 6.369509 1.322772 1.352827 11.680736 4.114524 26 C 3.740566 7.851095 9.657372 4.830067 6.832633 27 C 2.830985 6.460197 8.548341 4.831035 5.602028 28 C 4.875349 8.706464 10.579292 3.508586 7.931666 29 C 4.215167 7.470792 9.573502 3.509471 6.895108 30 C 5.069184 8.540158 10.544592 2.590959 7.962934 31 C 6.463662 9.670644 11.679666 1.162614 9.280512 32 H 3.327912 4.964250 6.085215 10.934307 2.142173 33 H 2.943136 2.722501 4.165469 9.430392 2.159384 34 H 4.052275 3.300384 3.918038 11.093364 2.193729 35 H 2.790917 5.277912 7.147389 9.311712 2.828610 36 H 4.058904 5.508010 6.958501 11.059854 2.767051 37 H 3.254933 6.378355 7.965054 10.137503 3.499922 38 H 3.776564 1.913104 4.032021 9.705382 1.932608 39 H 5.264497 3.587226 4.955462 11.519951 2.708497 40 H 7.584792 6.060011 5.732318 15.056283 4.727843 41 H 7.571362 5.340696 5.838761 13.988448 4.712358 42 H 6.394249 3.226425 2.152538 12.865975 3.991705 43 H 3.358032 7.299668 8.671588 7.736728 5.827127 44 H 7.069307 2.102274 2.149635 11.830848 4.949811 45 H 4.102085 8.268632 9.921235 5.631837 7.124798 46 H 2.452173 5.710714 7.877193 5.650796 4.818296 47 H 5.841400 9.659512 11.459014 3.491070 8.911707 48 H 4.845587 7.604074 9.762991 3.492684 7.221684 11 12 13 14 15 11 C 0.000000 12 C 2.542808 0.000000 13 C 2.525374 2.526756 0.000000 14 C 1.529881 3.900795 3.076626 0.000000 15 C 1.504519 2.897970 3.870215 2.485406 0.000000 16 C 3.167377 3.089637 1.394993 3.843461 4.490206 17 C 3.563796 3.643260 1.396625 3.623194 4.912528 18 C 3.672097 4.435107 5.904617 4.274672 2.218706 19 C 4.445082 4.393896 2.450457 4.862010 5.827342 20 C 4.739642 4.806289 2.441250 4.682588 6.165745 21 C 4.892138 2.531084 3.595671 6.105897 5.424050 22 C 3.911579 4.568718 6.187588 4.753524 2.437110 23 C 5.071982 5.083357 2.796421 5.190777 6.525954 24 C 4.937750 5.555501 7.041996 5.327544 3.582210 25 C 5.630618 3.473358 4.223521 6.556428 6.128866 26 C 6.165142 6.698729 8.337411 6.595639 4.726213 27 C 5.220585 5.799575 7.055804 5.381146 4.121461 28 C 7.357280 7.825244 9.441755 7.672406 5.973913 29 C 6.582465 7.067902 8.326473 6.652038 5.506204 30 C 7.540868 7.990581 9.441406 7.700984 6.304179 31 C 8.915245 9.312323 10.740879 9.007235 7.714466 32 H 1.094161 2.815747 2.629686 2.150715 2.107504 33 H 2.792453 1.093053 3.463759 4.140496 2.564723 34 H 2.765341 1.089899 2.825837 4.234998 3.119660 35 H 2.165230 4.179468 3.549052 1.091070 2.742937 36 H 2.171110 4.238738 2.706112 1.092896 3.440552 37 H 2.163261 4.698108 4.017158 1.092991 2.717584 38 H 3.218955 2.406285 2.734293 3.778874 3.743003 39 H 3.748421 3.881496 2.130222 3.623009 4.937239 40 H 5.158923 5.074847 3.426466 5.644556 6.469521 41 H 5.621219 5.716965 3.426697 5.383881 7.022714 42 H 5.081674 2.871067 3.892804 6.380883 5.612150 43 H 4.946205 5.445789 7.188570 5.794809 3.497362 44 H 6.477667 4.456163 5.025811 7.271145 6.963627 45 H 6.349097 6.879364 8.604384 6.896307 4.854643 46 H 4.569936 5.194215 6.209168 4.629055 3.715223 47 H 8.295903 8.730828 10.426236 8.644232 6.870133 48 H 7.047598 7.496960 8.576288 6.986603 6.138191 16 17 18 19 20 16 C 0.000000 17 C 2.371011 0.000000 18 C 6.639660 6.814823 0.000000 19 C 1.384544 2.782785 7.998662 0.000000 20 C 2.757884 1.390955 8.149673 2.424736 0.000000 21 C 3.715369 4.283776 6.811734 4.473511 4.962937 22 C 6.654127 7.289943 1.372738 8.005896 8.555102 23 C 2.367509 2.385400 8.645651 1.386635 1.385857 24 C 7.914199 7.797397 1.469633 9.265738 9.166363 25 C 4.875714 4.345154 7.222593 5.549368 5.075982 26 C 9.126053 9.156190 2.508920 10.491281 10.521100 27 C 8.114425 7.579401 2.481127 9.417408 8.952295 28 C 10.321884 10.152255 3.777762 11.680070 11.530435 29 C 9.435362 8.749588 3.760199 10.721518 10.112162 30 C 10.465366 9.974985 4.269631 11.789531 11.349828 31 C 11.810673 11.193665 5.697958 13.120668 12.559004 32 H 2.747209 3.843068 4.305952 3.973228 4.810549 33 H 4.127134 4.496027 3.606469 5.459948 5.749926 34 H 2.877133 4.125633 4.775420 4.155152 5.117110 35 H 4.574706 3.839869 4.088034 5.594737 4.995449 36 H 3.387112 2.994695 5.341397 4.168392 3.842987 37 H 4.559681 4.623290 4.292999 5.521426 5.572736 38 H 4.015291 2.912435 4.922209 5.072101 4.229989 39 H 3.351487 1.084120 6.606463 3.866843 2.148278 40 H 2.152544 3.866210 8.650646 1.083479 3.410968 41 H 3.841982 2.165441 8.918842 3.400430 1.084185 42 H 3.629131 4.762811 7.092974 4.310530 5.317413 43 H 7.571013 8.329168 2.219125 8.911822 9.580663 44 H 5.767890 4.901397 7.922533 6.338884 5.540805 45 H 9.248323 9.546252 2.741935 10.615265 10.884640 46 H 7.351982 6.618877 2.668818 8.610562 7.981005 47 H 11.253195 11.182710 4.653435 12.619831 12.559277 48 H 9.775585 8.833096 4.628239 11.007666 10.163129 21 22 23 24 25 21 C 0.000000 22 C 6.867895 0.000000 23 C 5.023808 8.843521 0.000000 24 C 7.800866 2.536763 9.801450 0.000000 25 C 2.089274 7.641447 5.613847 7.908426 0.000000 26 C 8.864772 3.024696 11.102292 1.402777 9.045748 27 C 7.938562 3.772990 9.762652 1.402560 7.688669 28 C 9.897065 4.407015 12.208237 2.424011 9.863318 29 C 9.073700 4.954195 10.998194 2.424882 8.630175 30 C 9.995575 5.213279 12.165710 2.800191 9.677866 31 C 11.219575 6.617794 13.437056 4.228536 10.750936 32 H 4.934308 4.211483 4.836602 5.685939 6.027764 33 H 3.208127 3.806941 6.126548 4.630809 3.866861 34 H 2.646356 4.594729 5.101768 6.037224 4.134661 35 H 6.383248 4.862828 5.743106 4.890826 6.502626 36 H 6.128856 5.777912 4.334346 6.391306 6.565445 37 H 6.989491 4.631726 5.945873 5.352852 7.575525 38 H 3.659543 5.658295 5.126113 5.612110 3.123890 39 H 4.680484 7.273094 3.372566 7.420421 4.297590 40 H 4.977884 8.506927 2.162188 9.981035 6.290724 41 H 5.754398 9.427782 2.144582 9.840047 5.551300 42 H 1.081143 6.943398 5.098833 8.198651 3.149092 43 H 7.605273 1.080781 9.813561 2.945764 8.446135 44 H 3.134920 8.456623 6.211771 8.465805 1.081419 45 H 9.035484 2.728453 11.343797 2.164229 9.444028 46 H 7.314241 4.037485 8.857774 2.146667 6.956645 47 H 10.761823 5.067440 13.198460 3.407331 10.788557 48 H 9.384980 5.896098 11.153004 3.408552 8.712426 26 27 28 29 30 26 C 0.000000 27 C 2.414774 0.000000 28 C 1.384450 2.788730 0.000000 29 C 2.789709 1.385196 2.427560 0.000000 30 C 2.410859 2.410053 1.402473 1.401316 0.000000 31 C 3.716053 3.716385 2.451289 2.451498 1.428345 32 H 6.802829 6.141421 8.071151 7.519886 8.389001 33 H 5.722384 4.927237 6.821555 6.167482 7.017143 34 H 7.071825 6.487289 8.289110 7.794938 8.612709 35 H 6.220028 4.690532 7.162333 5.876067 7.018757 36 H 7.677463 6.367897 8.738193 7.607401 8.711746 37 H 6.499138 5.559541 7.599233 6.808975 7.738359 38 H 6.943978 5.256661 7.797812 6.334471 7.536219 39 H 8.809645 7.022887 9.698267 8.101311 9.387124 40 H 11.147080 10.241295 12.384458 11.572386 12.583897 41 H 11.220163 9.496309 12.157342 10.579024 11.869692 42 H 9.194562 8.497950 10.307649 9.689416 10.536890 43 H 2.917551 4.317288 4.251516 5.316440 5.292727 44 H 9.602163 8.094123 10.306864 8.912299 9.993914 45 H 1.084867 3.404273 2.130670 3.874472 3.387873 46 H 3.393173 1.084094 3.872744 2.147005 3.396672 47 H 2.146547 3.873445 1.084728 3.410056 2.159235 48 H 3.874564 2.148000 3.410195 1.084865 2.158028 31 32 33 34 35 31 C 0.000000 32 H 9.789178 0.000000 33 H 8.334322 3.254498 0.000000 34 H 9.973303 2.608421 1.779578 0.000000 35 H 8.260956 3.059360 4.248709 4.741654 0.000000 36 H 9.991283 2.498261 4.711168 4.530990 1.776267 37 H 9.047807 2.476178 4.845595 4.876292 1.774199 38 H 8.703478 4.031336 2.593815 3.457493 3.479979 39 H 10.537438 4.297577 4.538820 4.589151 3.520070 40 H 13.941501 4.504422 6.133813 4.631596 6.471237 41 H 13.016500 5.786886 6.606777 6.120008 5.551109 42 H 11.807378 4.893412 3.595877 2.546263 6.816408 43 H 6.626326 5.144938 4.646734 5.375021 5.919980 44 H 10.968950 6.959517 4.759212 5.186692 7.097000 45 H 4.579931 6.831697 5.923504 7.090168 6.681040 46 H 4.595521 5.576631 4.440218 5.981242 3.839759 47 H 2.674146 8.947665 7.709965 9.128731 8.179713 48 H 2.674557 8.051121 6.660078 8.319781 6.097178 36 37 38 39 40 36 H 0.000000 37 H 1.772413 0.000000 38 H 3.982675 4.813495 0.000000 39 H 3.131586 4.678839 2.435521 0.000000 40 H 4.980388 6.176735 6.047498 4.950234 0.000000 41 H 4.503805 6.271721 4.783140 2.499588 4.299162 42 H 6.388884 7.163332 4.489740 5.336552 4.593007 43 H 6.814287 5.593830 6.652048 8.334298 9.344210 44 H 7.250161 8.321016 3.649178 4.688374 7.114969 45 H 7.983308 6.704928 7.468565 9.311883 11.181953 46 H 5.542741 4.956013 4.344875 6.005055 9.487451 47 H 9.721526 8.509344 8.828507 10.755720 13.285909 48 H 7.857477 7.227367 6.422495 8.078679 11.916522 41 42 43 44 45 41 H 0.000000 42 H 6.197918 0.000000 43 H 10.472782 7.609750 0.000000 44 H 5.828765 4.166283 9.262805 0.000000 45 H 11.654891 9.242888 2.257336 10.083884 0.000000 46 H 8.478314 7.937794 4.788567 7.336908 4.296658 47 H 13.207970 11.125364 4.701058 11.239440 2.453675 48 H 10.526152 10.090172 6.338041 8.873824 4.959301 46 47 48 46 H 0.000000 47 H 4.957467 0.000000 48 H 2.480278 4.305631 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2763516 0.0626446 0.0596516 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.6066493170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.001046 -0.000726 0.004151 Rot= 1.000000 -0.000068 -0.000165 -0.000015 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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3497 3322. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2272 2111. Error on total polarization charges = 0.00853 SCF Done: E(RPBE1PBE) = -1793.74677452 A.U. after 10 cycles NFock= 10 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 -0.000303503 -0.000050600 0.000034071 2 9 0.000087828 -0.000477783 0.000128250 3 9 0.000253855 0.000025677 0.000096896 4 8 -0.000051434 -0.000874247 0.000296336 5 7 -0.000002275 -0.000442380 -0.000185047 6 7 0.000009006 -0.000056977 0.000312981 7 7 -0.000062004 0.000161913 0.000263773 8 7 0.000096275 -0.000102232 -0.000015927 9 7 -0.000333220 -0.000101574 0.000161902 10 6 0.000120708 0.000174993 -0.000238417 11 6 0.000009686 0.000217002 -0.000347710 12 6 0.000327523 0.000248514 -0.000058645 13 6 0.000037171 0.000210566 -0.000162176 14 6 -0.000021738 0.000113803 0.000021072 15 6 0.000459819 -0.000157119 -0.000076601 16 6 -0.000038121 0.000124635 -0.000188019 17 6 0.000144853 -0.000223920 0.000138012 18 6 -0.000147288 0.000151541 -0.000278974 19 6 0.000013843 0.000020947 -0.000103020 20 6 -0.000018721 -0.000085001 0.000163702 21 6 0.000226695 0.000793312 -0.000548665 22 6 0.000045807 -0.000045656 0.000039544 23 6 -0.000334027 -0.000018175 -0.000170764 24 6 0.000105474 0.000037869 -0.000166790 25 6 -0.000550397 -0.000184043 0.000549612 26 6 -0.000158869 0.000138226 -0.000369379 27 6 -0.000150730 -0.000174469 0.000351740 28 6 -0.000320784 0.000046728 -0.000305629 29 6 0.000187522 -0.000124360 0.000508061 30 6 0.000026195 -0.000003038 0.000046822 31 6 0.000634682 0.000189068 -0.000277901 32 1 -0.000260701 -0.000159474 0.000295963 33 1 0.000013872 0.000019822 -0.000120012 34 1 0.000062412 0.000038963 -0.000082196 35 1 -0.000031674 0.000112559 0.000164303 36 1 -0.000135360 0.000049405 -0.000019378 37 1 0.000017053 -0.000044934 0.000029022 38 1 0.000104529 0.000329208 -0.000043365 39 1 0.000181927 0.000083304 0.000082715 40 1 0.000012708 0.000024579 -0.000064172 41 1 -0.000021985 -0.000002846 0.000088108 42 1 -0.000097313 0.000058534 0.000018191 43 1 -0.000050508 0.000009157 -0.000094855 44 1 -0.000038298 0.000006488 0.000070986 45 1 -0.000041628 -0.000053502 0.000080631 46 1 -0.000195217 -0.000062739 0.000066064 47 1 0.000081829 0.000054625 -0.000130271 48 1 0.000104522 0.000003632 0.000039154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874247 RMS 0.000216198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726604 RMS 0.000194179 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= -4.66D-05 DEPred=-7.91D-05 R= 5.89D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 2.5227D-01 3.6176D-01 Trust test= 5.89D-01 RLast= 1.21D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00237 0.00375 0.00649 0.00699 0.00770 Eigenvalues --- 0.00972 0.01161 0.01271 0.01476 0.01695 Eigenvalues --- 0.01697 0.01697 0.01716 0.01794 0.01832 Eigenvalues --- 0.01985 0.02070 0.02076 0.02138 0.02145 Eigenvalues --- 0.02160 0.02180 0.02182 0.02183 0.02192 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 0.02571 0.02763 0.03784 0.04709 Eigenvalues --- 0.04839 0.05121 0.05516 0.05616 0.05689 Eigenvalues --- 0.05842 0.06448 0.07410 0.09195 0.12787 Eigenvalues --- 0.13742 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 0.16168 0.16968 Eigenvalues --- 0.17143 0.18414 0.19146 0.21469 0.22102 Eigenvalues --- 0.22469 0.22929 0.23279 0.23623 0.23864 Eigenvalues --- 0.24115 0.24351 0.24650 0.24826 0.24995 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25459 Eigenvalues --- 0.26029 0.27585 0.27652 0.29200 0.29557 Eigenvalues --- 0.29646 0.31007 0.32143 0.33302 0.34403 Eigenvalues --- 0.34445 0.34462 0.34507 0.34718 0.34892 Eigenvalues --- 0.35317 0.35392 0.35407 0.35459 0.35486 Eigenvalues --- 0.35526 0.35610 0.35809 0.35821 0.35874 Eigenvalues --- 0.35970 0.39739 0.41144 0.41681 0.42375 Eigenvalues --- 0.42869 0.42981 0.44731 0.45488 0.45944 Eigenvalues --- 0.46705 0.46783 0.47377 0.47611 0.47674 Eigenvalues --- 0.47910 0.48129 0.48354 0.49612 0.51862 Eigenvalues --- 0.52856 0.53375 0.55524 0.56826 0.59569 Eigenvalues --- 0.61613 0.64684 1.26464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.56387307D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50670 0.25677 0.07015 0.16638 Iteration 1 RMS(Cart)= 0.01743681 RMS(Int)= 0.00009598 Iteration 2 RMS(Cart)= 0.00019061 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30325 -0.00008 0.00102 -0.00165 -0.00063 3.30261 R2 3.23316 0.00019 0.00091 -0.00108 -0.00017 3.23299 R3 2.55286 0.00022 0.00091 -0.00115 -0.00024 2.55262 R4 2.53017 -0.00027 -0.00122 0.00160 0.00038 2.53055 R5 2.65292 -0.00037 -0.00104 0.00098 -0.00006 2.65286 R6 1.84496 0.00030 -0.00002 0.00015 0.00012 1.84508 R7 2.55025 -0.00022 -0.00001 -0.00049 -0.00050 2.54975 R8 2.73533 0.00043 -0.00050 0.00100 0.00049 2.73582 R9 2.53441 0.00028 0.00072 -0.00068 0.00004 2.53445 R10 2.45295 -0.00037 -0.00099 0.00116 0.00017 2.45313 R11 2.60133 -0.00044 -0.00033 -0.00010 -0.00043 2.60090 R12 2.49968 0.00025 0.00017 0.00000 0.00017 2.49985 R13 2.50065 -0.00051 -0.00103 0.00082 -0.00021 2.50044 R14 2.55647 -0.00062 -0.00049 0.00015 -0.00034 2.55613 R15 2.19702 -0.00038 -0.00024 0.00020 -0.00004 2.19698 R16 2.94862 -0.00025 0.00088 -0.00232 -0.00144 2.94719 R17 2.92122 0.00030 0.00024 -0.00038 -0.00014 2.92108 R18 2.89849 -0.00026 -0.00017 -0.00013 -0.00030 2.89819 R19 2.89106 -0.00031 -0.00012 -0.00029 -0.00041 2.89064 R20 2.84313 -0.00008 -0.00016 -0.00008 -0.00024 2.84289 R21 2.06766 0.00043 0.00041 -0.00004 0.00038 2.06804 R22 2.06557 0.00000 0.00005 0.00000 0.00005 2.06562 R23 2.05961 -0.00011 0.00009 -0.00016 -0.00008 2.05953 R24 2.63615 0.00002 -0.00039 0.00061 0.00021 2.63637 R25 2.63924 -0.00038 -0.00010 -0.00031 -0.00041 2.63883 R26 2.06182 -0.00009 -0.00015 0.00017 0.00002 2.06184 R27 2.06527 0.00012 0.00010 -0.00002 0.00008 2.06535 R28 2.06545 0.00006 0.00003 0.00005 0.00008 2.06553 R29 2.61641 0.00005 -0.00020 0.00037 0.00018 2.61658 R30 2.62852 0.00005 -0.00024 0.00040 0.00016 2.62869 R31 2.04869 0.00008 0.00009 -0.00004 0.00005 2.04874 R32 2.59410 0.00009 -0.00015 0.00039 0.00024 2.59434 R33 2.77720 -0.00008 0.00003 -0.00021 -0.00018 2.77702 R34 2.62036 -0.00009 0.00021 -0.00046 -0.00025 2.62011 R35 2.04748 -0.00006 -0.00004 -0.00004 -0.00008 2.04740 R36 2.61889 -0.00014 0.00012 -0.00036 -0.00024 2.61865 R37 2.04881 -0.00008 0.00000 -0.00014 -0.00013 2.04868 R38 2.04306 0.00003 0.00014 -0.00021 -0.00007 2.04300 R39 2.04238 -0.00010 -0.00007 -0.00008 -0.00015 2.04223 R40 2.65086 -0.00028 -0.00051 0.00043 -0.00008 2.65078 R41 2.65045 -0.00055 -0.00018 -0.00048 -0.00066 2.64979 R42 2.04359 -0.00004 -0.00001 -0.00013 -0.00013 2.04345 R43 2.61623 0.00010 -0.00008 0.00028 0.00019 2.61643 R44 2.05010 0.00010 0.00026 -0.00026 -0.00000 2.05010 R45 2.61764 0.00023 -0.00006 0.00039 0.00033 2.61797 R46 2.04864 0.00013 0.00013 0.00002 0.00015 2.04879 R47 2.65029 -0.00038 -0.00025 -0.00014 -0.00039 2.64990 R48 2.04984 -0.00000 0.00009 -0.00015 -0.00006 2.04978 R49 2.64810 -0.00025 -0.00024 0.00005 -0.00020 2.64791 R50 2.05010 -0.00003 0.00011 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Maximum Force 0.000727 0.000002 NO RMS Force 0.000194 0.000001 NO Maximum Displacement 0.121927 0.000006 NO RMS Displacement 0.017411 0.000004 NO Predicted change in Energy=-3.796879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743740 -1.709584 2.565459 2 9 0 -3.553010 -1.104220 1.746830 3 9 0 -7.013169 -1.081482 -1.397118 4 8 0 -0.867874 0.261862 -1.277367 5 7 0 -2.112689 2.032825 0.705655 6 7 0 1.547007 -1.025516 0.232453 7 7 0 -1.818190 2.728682 -0.412192 8 7 0 -3.501643 3.724123 0.709027 9 7 0 8.644649 0.963763 -1.649181 10 6 0 -1.550964 -0.218871 -0.149079 11 6 0 -0.886330 -1.570555 0.255291 12 6 0 -1.409193 0.802762 1.002258 13 6 0 -3.031375 -0.455565 -0.472283 14 6 0 -0.799913 -2.525179 -0.936806 15 6 0 0.475426 -1.389345 0.868462 16 6 0 -3.959374 -0.882759 0.477793 17 6 0 -3.518904 -0.252164 -1.764914 18 6 0 2.645715 -0.972223 1.059681 19 6 0 -5.298184 -1.100188 0.199351 20 6 0 -4.854408 -0.456898 -2.095831 21 6 0 -3.119272 2.635043 1.355934 22 6 0 2.395346 -1.310146 2.366538 23 6 0 -5.722997 -0.878097 -1.101649 24 6 0 3.941446 -0.566357 0.497637 25 6 0 -2.679889 3.731304 -0.365368 26 6 0 5.122087 -0.616883 1.253411 27 6 0 4.007250 -0.115302 -0.828413 28 6 0 6.332143 -0.223833 0.707275 29 6 0 5.212341 0.279335 -1.386325 30 6 0 6.383768 0.228092 -0.619169 31 6 0 7.630115 0.633521 -1.187358 32 1 0 -1.532056 -2.013606 1.019729 33 1 0 -0.349068 1.033476 1.135399 34 1 0 -1.810781 0.410314 1.936336 35 1 0 -0.142187 -2.113774 -1.704005 36 1 0 -1.789280 -2.689503 -1.371156 37 1 0 -0.400494 -3.490376 -0.614973 38 1 0 -1.052101 1.218671 -1.339731 39 1 0 -2.816386 0.068935 -2.525663 40 1 0 -5.981378 -1.430600 0.972594 41 1 0 -5.220337 -0.296133 -3.103579 42 1 0 -3.527206 2.257119 2.283057 43 1 0 3.075826 -1.340296 3.205560 44 1 0 -2.707128 4.491122 -1.134295 45 1 0 5.102822 -0.973423 2.277834 46 1 0 3.095257 -0.077989 -1.413486 47 1 0 7.239677 -0.267799 1.299736 48 1 0 5.252761 0.628532 -2.412587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.415731 0.000000 3 F 8.733051 4.675214 0.000000 4 O 4.609903 4.268711 6.291547 0.000000 5 N 5.061984 3.605498 6.175376 2.935686 0.000000 6 N 2.560489 5.320686 8.714084 3.125468 4.792781 7 N 5.926896 4.728859 6.517304 2.781515 1.349270 8 N 7.141064 4.938883 6.313517 4.782233 2.188537 9 N 9.345284 12.829354 15.792842 9.545628 11.063836 10 C 3.854427 2.895946 5.668985 1.403833 2.473104 11 C 2.830784 3.090847 6.364574 2.388960 3.832901 12 C 3.659317 2.964273 6.380590 2.404638 1.447735 13 C 5.005191 2.370088 4.135430 2.417353 2.902345 14 C 3.913300 4.098849 6.395366 2.808594 5.019608 15 C 1.747668 4.132931 7.829860 3.022503 4.293728 16 C 5.211647 1.350788 3.588935 3.734717 3.458728 17 C 6.248707 3.613794 3.610116 2.744063 3.647236 18 C 2.535464 6.238091 9.967038 4.396597 5.638977 19 C 6.517260 2.332454 2.343126 4.864516 4.496609 20 C 7.391624 4.108370 2.353414 4.132669 4.643713 21 C 5.938148 3.784576 6.046015 4.199411 1.341171 22 C 1.710825 5.984093 10.135953 5.137884 5.852894 23 C 7.480490 3.588009 1.339109 4.990250 4.977362 24 C 3.975950 7.616866 11.129199 5.192894 6.591781 25 C 7.065002 5.348459 6.557800 4.018976 2.086537 26 C 4.699510 8.702773 12.430029 6.561758 7.724181 27 C 4.970975 8.047817 11.077300 4.910259 6.664944 28 C 6.073759 9.978576 13.537407 7.484313 8.741149 29 C 6.288147 9.410752 12.301018 6.081216 7.817108 30 C 6.760648 10.301095 13.483253 7.281530 8.786467 31 C 8.185104 11.691513 14.744864 8.506588 10.023162 32 H 2.767843 2.332362 6.062393 3.300839 4.099924 33 H 3.280805 3.899851 7.436192 2.585728 2.072134 34 H 3.378660 2.316265 6.356273 3.352461 2.058705 35 H 4.379105 4.955923 6.954869 2.520375 5.184942 36 H 4.782611 3.917358 5.465841 3.093273 5.168957 37 H 3.820424 4.605454 7.081101 3.838815 5.931393 38 H 5.200984 4.601872 6.389705 0.976377 2.443625 39 H 6.461977 4.491447 4.495561 2.322103 3.846228 40 H 6.916811 2.569619 2.608066 5.837352 5.199358 41 H 8.349015 5.192249 2.596735 4.752930 5.439833 42 H 5.835706 3.403940 6.069752 4.871316 2.130578 43 H 2.446370 6.791545 11.092315 6.181934 6.674441 44 H 8.002839 6.350137 7.047339 4.614105 3.127619 45 H 4.430153 8.673090 12.661524 7.057945 7.973260 46 H 4.901402 7.432375 10.158128 3.980005 6.005748 47 H 6.773330 10.834278 14.528549 8.523754 9.649485 48 H 7.111892 9.891652 12.426117 6.235812 8.120674 6 7 8 9 10 6 N 0.000000 7 N 5.082728 0.000000 8 N 6.948026 2.254340 0.000000 9 N 7.607516 10.682513 12.677269 0.000000 10 C 3.223921 2.971314 4.482042 10.373015 0.000000 11 C 2.493736 4.449419 5.922782 10.044369 1.559584 12 C 3.560101 2.424276 3.605369 10.398836 1.545771 13 C 4.667235 3.408058 4.368803 11.820707 1.533657 14 C 3.020628 5.377282 7.004419 10.093560 2.550225 15 C 1.298139 4.884557 6.479974 8.866332 2.551795 16 C 5.513692 4.291766 4.635337 12.914916 2.575685 17 C 5.500091 3.688866 4.683113 12.224724 2.546531 18 C 1.376337 5.982437 7.743942 6.860990 4.431789 19 C 6.845678 5.210047 5.173133 14.215468 3.865201 20 C 6.835375 4.711813 5.213265 13.580954 3.841776 21 C 6.036230 2.197238 1.323175 12.256171 3.587406 22 C 2.314089 6.464314 7.928789 7.768555 4.805473 23 C 7.392870 5.360198 5.421566 14.495568 4.329876 24 C 2.452445 6.697647 8.593747 5.391680 5.541260 25 C 6.391508 1.322864 1.352648 11.728283 4.114017 26 C 3.740392 7.882543 9.670027 4.830313 6.830447 27 C 2.829615 6.495940 8.572537 4.831512 5.600532 28 C 4.875005 8.740622 10.596684 3.508697 7.929485 29 C 4.213994 7.508435 9.601593 3.509740 6.893568 30 C 5.068633 8.577173 10.569186 2.591085 7.961201 31 C 6.463162 9.708812 11.707439 1.162592 9.278836 32 H 3.328176 4.962012 6.074318 10.934035 2.141855 33 H 2.941065 2.725267 4.166546 9.415184 2.159355 34 H 4.029835 3.300071 3.917478 11.066990 2.193704 35 H 2.790619 5.284614 7.154699 9.310356 2.827208 36 H 4.058476 5.502470 6.956575 11.058505 2.766638 37 H 3.253679 6.381823 7.963611 10.135263 3.499055 38 H 3.776705 1.930636 4.058936 9.705035 1.932108 39 H 5.276763 3.540821 4.928813 11.529278 2.707817 40 H 7.575519 6.045610 5.726231 15.050825 4.728109 41 H 7.580109 5.288447 5.801062 13.997873 4.711617 42 H 6.381874 3.226062 2.151819 12.856490 3.993914 43 H 3.357936 7.320936 8.668571 7.738798 5.823949 44 H 7.099222 2.101866 2.148808 11.898328 4.948878 45 H 4.102452 8.297121 9.927986 5.631933 7.122648 46 H 2.450306 5.746474 7.904443 5.651243 4.817255 47 H 5.841209 9.693015 11.474334 3.490960 8.909367 48 H 4.844040 7.642680 9.796263 3.492860 7.220266 11 12 13 14 15 11 C 0.000000 12 C 2.542435 0.000000 13 C 2.524635 2.527673 0.000000 14 C 1.529663 3.899536 3.078718 0.000000 15 C 1.504393 2.893963 3.868747 2.485076 0.000000 16 C 3.156923 3.101526 1.395106 3.831556 4.480703 17 C 3.570689 3.636068 1.396406 3.639405 4.917573 18 C 3.671565 4.426754 5.902813 4.274340 2.218267 19 C 4.437209 4.403422 2.450521 4.853441 5.819441 20 C 4.744855 4.801500 2.441180 4.696813 6.169573 21 C 4.887177 2.531149 3.591930 6.104423 5.418043 22 C 3.910828 4.560719 6.183730 4.753742 2.436512 23 C 5.070910 5.085333 2.796330 5.193920 6.524045 24 C 4.937061 5.546032 7.040828 5.326829 3.581636 25 C 5.631321 3.472957 4.202957 6.557777 6.139984 26 C 6.164967 6.688504 8.335646 6.596115 4.726134 27 C 5.219128 5.790686 7.055838 5.378482 4.120236 28 C 7.356922 7.814678 9.440367 7.672380 5.973736 29 C 6.581093 7.058613 8.326728 6.649403 5.505172 30 C 7.540168 7.980571 9.441074 7.699784 6.303780 31 C 8.914540 9.302265 10.740801 9.005861 7.714139 32 H 1.094359 2.819100 2.627080 2.150760 2.107740 33 H 2.800753 1.093079 3.463620 4.142623 2.573151 34 H 2.757601 1.089858 2.835673 4.230120 3.099334 35 H 2.165104 4.175565 3.551648 1.091079 2.742960 36 H 2.170873 4.239512 2.709474 1.092936 3.440232 37 H 2.163125 4.697227 4.018952 1.093031 2.717011 38 H 3.217352 2.405287 2.733689 3.773905 3.743154 39 H 3.761215 3.868451 2.130185 3.649665 4.947999 40 H 5.147196 5.088582 3.426497 5.629519 6.457776 41 H 5.629366 5.708790 3.426469 5.404044 7.029505 42 H 5.073179 2.870816 3.898256 6.377775 5.596324 43 H 4.945279 5.437153 7.183814 5.795213 3.496642 44 H 6.479983 4.455726 5.001311 7.273579 6.979941 45 H 6.349582 6.869371 8.602120 6.898125 4.855111 46 H 4.567889 5.186677 6.209996 4.624750 3.713551 47 H 8.295784 8.719951 10.424482 8.644819 6.870149 48 H 7.045708 7.488201 8.577119 6.982743 6.136778 16 17 18 19 20 16 C 0.000000 17 C 2.370949 0.000000 18 C 6.631274 6.819043 0.000000 19 C 1.384636 2.782682 7.991375 0.000000 20 C 2.757895 1.391041 8.153199 2.424586 0.000000 21 C 3.721806 4.270289 6.806998 4.476304 4.948280 22 C 6.643228 7.291541 1.372863 7.995697 8.555682 23 C 2.367494 2.385317 8.643815 1.386503 1.385732 24 C 7.907178 7.802223 1.469537 9.259844 9.170884 25 C 4.861850 4.304730 7.246792 5.524282 5.026338 26 C 9.118399 9.160242 2.509226 10.484592 10.524898 27 C 8.109393 7.585430 2.480522 9.413681 8.958349 28 C 10.315142 10.156556 3.778098 11.674351 11.534758 29 C 9.431105 8.755595 3.759908 10.718609 10.118541 30 C 10.460301 9.980295 4.269933 11.785682 11.355454 31 C 11.806273 11.199046 5.698406 13.117530 12.564937 32 H 2.732102 3.847659 4.305792 3.961196 4.813323 33 H 4.139893 4.484702 3.605175 5.470143 5.741094 34 H 2.901006 4.129868 4.747662 4.178601 5.125826 35 H 4.565803 3.856361 4.088214 5.588776 5.010369 36 H 3.375239 3.014508 5.341086 4.159905 3.860659 37 H 4.545264 4.640351 4.292429 5.510307 5.588585 38 H 4.021398 2.903317 4.922503 5.076918 4.223358 39 H 3.351551 1.084147 6.616135 3.866764 2.148206 40 H 2.152547 3.866063 8.639701 1.083435 3.410775 41 H 3.841925 2.165371 8.925503 3.400280 1.084115 42 H 3.647545 4.762630 7.073207 4.330093 5.319964 43 H 7.559370 8.329472 2.219295 8.900505 9.579862 44 H 5.748526 4.853393 7.957047 6.305151 5.478893 45 H 9.239683 9.549773 2.742494 10.607406 10.887707 46 H 7.347953 6.625780 2.668014 8.607902 7.987888 47 H 11.245999 11.186572 4.653851 12.613551 12.563142 48 H 9.772499 8.839526 4.627715 11.006050 10.170220 21 22 23 24 25 21 C 0.000000 22 C 6.855425 0.000000 23 C 5.016099 8.838692 0.000000 24 C 7.799961 2.537014 9.800835 0.000000 25 C 2.087517 7.657515 5.572180 7.940828 0.000000 26 C 8.860335 3.025688 11.100918 1.402733 9.077335 27 C 7.945004 3.772744 9.763924 1.402209 7.728429 28 C 9.895614 4.408129 12.207647 2.424190 9.900019 29 C 9.082132 4.954381 11.000104 2.424806 8.674430 30 C 10.000111 5.214224 12.166766 2.800596 9.720431 31 C 11.226030 6.618974 13.438673 4.229088 10.796671 32 H 4.923640 4.211084 4.832557 5.685625 6.019967 33 H 3.207442 3.813145 6.126794 4.623280 3.868243 34 H 2.645456 4.564708 5.118084 6.009315 4.133058 35 H 6.385729 4.863559 5.747623 4.890582 6.511284 36 H 6.128351 5.777895 4.339119 6.390725 6.559844 37 H 6.985484 4.632443 5.948940 5.351657 7.576979 38 H 3.680478 5.658289 5.125464 5.612287 3.148397 39 H 4.662987 7.279947 3.372399 7.430493 4.254228 40 H 4.986788 8.492767 2.162060 9.971707 6.271781 41 H 5.735287 9.431279 2.144545 9.847845 5.492898 42 H 1.081108 6.914403 5.109531 8.181718 3.147273 43 H 7.589709 1.080704 9.807393 2.946375 8.461732 44 H 3.133071 8.482086 6.158331 8.511453 1.081348 45 H 9.026281 2.729776 11.341443 2.164161 9.470562 46 H 7.324658 4.036913 8.859967 2.146377 6.997256 47 H 10.758136 5.068738 13.197349 3.407466 10.824195 48 H 9.397808 5.896044 11.155974 3.408330 8.760436 26 27 28 29 30 26 C 0.000000 27 C 2.414215 0.000000 28 C 1.384553 2.788412 0.000000 29 C 2.789186 1.385369 2.426993 0.000000 30 C 2.410887 2.410299 1.402267 1.401213 0.000000 31 C 3.716324 3.716817 2.451412 2.451666 1.428493 32 H 6.803166 6.140285 8.071340 7.518880 8.388770 33 H 5.715868 4.914647 6.811952 6.152811 7.004158 34 H 7.041746 6.462940 8.259537 7.770552 8.585712 35 H 6.220898 4.688110 7.162618 5.873573 7.017784 36 H 7.677962 6.365598 8.738244 7.605059 8.710715 37 H 6.499748 5.555618 7.599147 6.805117 7.736487 38 H 6.943648 5.257182 7.797314 6.334647 7.536087 39 H 8.818792 7.033961 9.707377 8.111893 9.396961 40 H 11.136783 10.234565 12.375358 11.566664 12.577035 41 H 11.227287 9.505653 12.165016 10.588715 11.878651 42 H 9.172259 8.489856 10.288098 9.682752 10.524603 43 H 2.919144 4.317534 4.253412 5.317265 5.294419 44 H 9.648288 8.148348 10.360048 8.973330 10.054012 45 H 1.084866 3.403736 2.130674 3.873946 3.387784 46 H 3.392755 1.084174 3.872509 2.147198 3.396900 47 H 2.146670 3.873094 1.084695 3.409454 2.158862 48 H 3.873974 2.148068 3.409564 1.084797 2.157748 31 32 33 34 35 31 C 0.000000 32 H 9.788967 0.000000 33 H 8.320007 3.270711 0.000000 34 H 9.946748 2.606385 1.779449 0.000000 35 H 8.259735 3.059493 4.243843 4.733636 0.000000 36 H 9.990059 2.497865 4.713555 4.533081 1.776279 37 H 9.045708 2.476597 4.850947 4.869648 1.774189 38 H 8.703246 4.030512 2.579695 3.458562 3.473590 39 H 10.546999 4.307700 4.519001 4.586634 3.548335 40 H 13.935520 4.487603 6.149886 4.659575 6.459649 41 H 13.025754 5.792650 6.592879 6.125755 5.572274 42 H 11.796850 4.880134 3.593743 2.544999 6.816137 43 H 6.628365 5.144295 4.652984 5.343641 5.920954 44 H 11.033697 6.952129 4.761016 5.185095 7.108315 45 H 4.580069 6.832745 5.920802 7.058984 6.683229 46 H 4.595902 5.574870 4.426686 5.960618 3.835344 47 H 2.674034 8.948159 7.701258 9.098126 8.180587 48 H 2.674513 8.049561 6.643243 8.297854 6.093259 36 37 38 39 40 36 H 0.000000 37 H 1.772551 0.000000 38 H 3.977215 4.808845 0.000000 39 H 3.161773 4.707012 2.416822 0.000000 40 H 4.965046 6.157053 6.055019 4.950109 0.000000 41 H 4.527876 6.295016 4.772837 2.499248 4.298998 42 H 6.390831 7.156019 4.508782 5.330779 4.619475 43 H 6.814392 5.595008 6.651900 8.339724 9.328839 44 H 7.242922 8.324336 3.672908 4.637195 7.087065 45 H 7.985056 6.707449 7.468275 9.320619 11.170145 46 H 5.538998 4.949978 4.345958 6.017146 9.481996 47 H 9.722159 8.510190 8.827795 10.764361 13.276123 48 H 7.853934 7.221920 6.422661 8.089318 11.912404 41 42 43 44 45 41 H 0.000000 42 H 6.196905 0.000000 43 H 10.474819 7.575780 0.000000 44 H 5.754312 4.164324 9.288829 0.000000 45 H 11.661300 9.214869 2.259200 10.124188 0.000000 46 H 8.488410 7.935628 4.788464 7.390697 4.296273 47 H 13.215216 11.102608 4.703198 11.292066 2.453718 48 H 10.536520 10.089064 6.338684 8.939433 4.958708 46 47 48 46 H 0.000000 47 H 4.957199 0.000000 48 H 2.480363 4.304949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2771505 0.0626037 0.0596293 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.1326792845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000997 -0.001933 0.000086 Rot= 1.000000 -0.000012 0.000088 -0.000001 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3501 3074. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2429 765. Error on total polarization charges = 0.00853 SCF Done: E(RPBE1PBE) = -1793.74679616 A.U. after 10 cycles NFock= 10 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 -0.000209462 -0.000046738 0.000033200 2 9 0.000230399 0.000105054 0.000223576 3 9 0.000379395 0.000070993 0.000119901 4 8 -0.000061162 0.000304065 0.000164553 5 7 0.000004176 -0.000490920 0.000006287 6 7 -0.000184543 -0.000179587 0.000391320 7 7 -0.000050853 0.000139768 0.000347501 8 7 0.000476550 -0.000576117 -0.000165557 9 7 -0.000303958 -0.000098881 0.000138713 10 6 0.000204298 0.000028932 -0.000146058 11 6 0.000123980 -0.000134881 -0.000136042 12 6 -0.000320971 0.000294796 -0.000101354 13 6 0.000036010 -0.000103375 -0.000092824 14 6 -0.000030951 0.000017801 -0.000092321 15 6 0.000330299 -0.000076410 -0.000205329 16 6 -0.000059221 0.000020992 -0.000223411 17 6 -0.000024408 -0.000015789 0.000015447 18 6 -0.000047746 0.000193408 -0.000055880 19 6 0.000161900 0.000048314 -0.000017863 20 6 0.000100911 -0.000055421 0.000157603 21 6 0.000025975 0.000485399 0.000073829 22 6 0.000142627 -0.000025149 -0.000015498 23 6 -0.000557544 -0.000068165 -0.000255573 24 6 0.000190772 -0.000015143 -0.000017108 25 6 -0.000257357 0.000366489 -0.000253008 26 6 -0.000059425 0.000126325 -0.000294860 27 6 -0.000053925 -0.000020898 -0.000005780 28 6 -0.000347665 -0.000024934 -0.000121001 29 6 0.000045864 -0.000138079 0.000464505 30 6 0.000046221 0.000027813 -0.000075956 31 6 0.000506148 0.000164623 -0.000198961 32 1 0.000023703 -0.000079558 0.000107493 33 1 0.000024958 -0.000105369 -0.000059736 34 1 -0.000202560 -0.000118693 0.000110241 35 1 -0.000045579 0.000094303 0.000169165 36 1 -0.000129549 0.000050179 -0.000029955 37 1 -0.000017213 -0.000031674 0.000026966 38 1 -0.000095559 -0.000089325 -0.000113657 39 1 0.000124152 -0.000009652 0.000080109 40 1 -0.000001220 0.000004851 -0.000044270 41 1 -0.000047011 -0.000009707 0.000048360 42 1 -0.000073186 -0.000030221 0.000055339 43 1 0.000028685 -0.000005396 -0.000079275 44 1 -0.000015753 0.000056085 -0.000009508 45 1 -0.000045245 -0.000051005 0.000092332 46 1 -0.000131759 -0.000057463 0.000081075 47 1 0.000083497 0.000039492 -0.000084635 48 1 0.000083305 0.000018869 -0.000012093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576117 RMS 0.000176621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423190 RMS 0.000125963 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= -2.16D-05 DEPred=-3.80D-05 R= 5.70D-01 TightC=F SS= 1.41D+00 RLast= 7.78D-02 DXNew= 4.2426D-01 2.3353D-01 Trust test= 5.70D-01 RLast= 7.78D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00335 0.00391 0.00680 0.00712 0.00890 Eigenvalues --- 0.00959 0.01161 0.01267 0.01494 0.01691 Eigenvalues --- 0.01697 0.01697 0.01729 0.01793 0.01831 Eigenvalues --- 0.01986 0.02072 0.02077 0.02138 0.02145 Eigenvalues --- 0.02170 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 0.02405 0.02505 Eigenvalues --- 0.02553 0.02572 0.02873 0.03843 0.04796 Eigenvalues --- 0.04843 0.05131 0.05509 0.05622 0.05689 Eigenvalues --- 0.05851 0.06654 0.07400 0.09333 0.12802 Eigenvalues --- 0.14568 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16048 0.16153 0.16942 Eigenvalues --- 0.17283 0.18773 0.19030 0.21971 0.22341 Eigenvalues --- 0.22623 0.22921 0.23267 0.23628 0.24022 Eigenvalues --- 0.24045 0.24296 0.24822 0.24844 0.24996 Eigenvalues --- 0.25000 0.25000 0.25000 0.25149 0.25362 Eigenvalues --- 0.26274 0.27379 0.27980 0.29308 0.29597 Eigenvalues --- 0.29730 0.31384 0.32348 0.33462 0.34337 Eigenvalues --- 0.34437 0.34452 0.34529 0.34794 0.35038 Eigenvalues --- 0.35345 0.35386 0.35407 0.35449 0.35483 Eigenvalues --- 0.35510 0.35604 0.35801 0.35832 0.35914 Eigenvalues --- 0.35946 0.39760 0.41113 0.41678 0.42392 Eigenvalues --- 0.42945 0.43099 0.44691 0.45576 0.45706 Eigenvalues --- 0.46520 0.46728 0.47289 0.47604 0.47630 Eigenvalues --- 0.48080 0.48129 0.48268 0.49134 0.52129 Eigenvalues --- 0.52926 0.53487 0.55286 0.56972 0.59195 Eigenvalues --- 0.61473 0.64896 1.26610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.80846429D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41868 0.32812 0.20366 0.07880 -0.02927 Iteration 1 RMS(Cart)= 0.01630967 RMS(Int)= 0.00004462 Iteration 2 RMS(Cart)= 0.00008953 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30261 0.00003 0.00055 -0.00028 0.00028 3.30289 R2 3.23299 0.00027 0.00019 0.00051 0.00070 3.23369 R3 2.55262 0.00026 0.00022 0.00030 0.00052 2.55314 R4 2.53055 -0.00040 -0.00036 -0.00034 -0.00070 2.52985 R5 2.65286 -0.00004 0.00011 -0.00062 -0.00051 2.65235 R6 1.84508 -0.00006 -0.00003 0.00000 -0.00003 1.84506 R7 2.54975 0.00013 0.00060 -0.00066 -0.00006 2.54969 R8 2.73582 -0.00010 -0.00030 0.00012 -0.00018 2.73564 R9 2.53445 0.00003 -0.00009 0.00043 0.00034 2.53479 R10 2.45313 -0.00040 -0.00016 -0.00047 -0.00063 2.45250 R11 2.60090 -0.00020 0.00042 -0.00087 -0.00045 2.60045 R12 2.49985 0.00003 -0.00017 0.00032 0.00016 2.50001 R13 2.50044 -0.00021 0.00029 -0.00095 -0.00066 2.49977 R14 2.55613 -0.00026 0.00027 -0.00078 -0.00051 2.55562 R15 2.19698 -0.00035 0.00003 -0.00026 -0.00023 2.19675 R16 2.94719 0.00025 0.00150 -0.00118 0.00032 2.94750 R17 2.92108 -0.00003 0.00040 -0.00041 -0.00001 2.92107 R18 2.89819 -0.00033 0.00018 -0.00081 -0.00063 2.89756 R19 2.89064 -0.00016 0.00030 -0.00069 -0.00039 2.89025 R20 2.84289 0.00007 0.00030 -0.00036 -0.00006 2.84283 R21 2.06804 0.00009 -0.00025 0.00064 0.00039 2.06843 R22 2.06562 -0.00001 -0.00008 0.00011 0.00003 2.06565 R23 2.05953 0.00021 -0.00002 0.00030 0.00029 2.05982 R24 2.63637 -0.00027 -0.00020 -0.00017 -0.00036 2.63601 R25 2.63883 -0.00022 0.00035 -0.00072 -0.00037 2.63846 R26 2.06184 -0.00011 -0.00006 -0.00013 -0.00019 2.06165 R27 2.06535 0.00012 -0.00003 0.00024 0.00021 2.06556 R28 2.06553 0.00003 -0.00007 0.00014 0.00007 2.06560 R29 2.61658 -0.00006 -0.00016 0.00008 -0.00008 2.61650 R30 2.62869 0.00002 -0.00014 0.00011 -0.00004 2.62865 R31 2.04874 0.00002 -0.00002 0.00010 0.00008 2.04882 R32 2.59434 -0.00004 -0.00023 0.00022 -0.00001 2.59432 R33 2.77702 0.00001 0.00018 -0.00021 -0.00003 2.77700 R34 2.62011 0.00005 0.00024 -0.00018 0.00007 2.62018 R35 2.04740 -0.00003 0.00008 -0.00016 -0.00008 2.04731 R36 2.61865 -0.00003 0.00022 -0.00025 -0.00003 2.61862 R37 2.04868 -0.00003 0.00012 -0.00020 -0.00007 2.04861 R38 2.04300 0.00008 0.00008 0.00006 0.00014 2.04313 R39 2.04223 -0.00004 0.00014 -0.00026 -0.00012 2.04211 R40 2.65078 -0.00023 0.00007 -0.00052 -0.00046 2.65032 R41 2.64979 -0.00023 0.00062 -0.00110 -0.00049 2.64930 R42 2.04345 0.00005 0.00015 -0.00014 0.00001 2.04346 R43 2.61643 -0.00002 -0.00019 0.00020 0.00000 2.61643 R44 2.05010 0.00011 0.00002 0.00022 0.00023 2.05033 R45 2.61797 0.00007 -0.00030 0.00044 0.00014 2.61811 R46 2.04879 0.00006 -0.00014 0.00032 0.00018 2.04897 R47 2.64990 -0.00018 0.00036 -0.00075 -0.00039 2.64951 R48 2.04978 0.00002 0.00006 -0.00002 0.00005 2.04982 R49 2.64791 -0.00017 0.00017 -0.00049 -0.00032 2.64759 R50 2.04997 0.00002 0.00012 -0.00009 0.00003 2.05000 R51 2.69946 0.00022 -0.00025 0.00071 0.00046 2.69993 A1 1.56333 -0.00008 0.00025 -0.00060 -0.00035 1.56298 A2 1.87036 0.00007 0.00103 -0.00057 0.00046 1.87082 A3 2.09654 -0.00006 -0.00000 0.00011 0.00011 2.09665 A4 1.91127 -0.00021 -0.00011 -0.00049 -0.00060 1.91068 A5 2.27428 0.00027 0.00015 0.00042 0.00056 2.27485 A6 1.95556 0.00025 0.00045 0.00007 0.00052 1.95608 A7 1.79197 0.00027 0.00137 -0.00099 0.00038 1.79235 A8 1.78968 0.00042 0.00200 -0.00169 0.00031 1.78999 A9 1.87320 0.00002 0.00115 -0.00094 0.00021 1.87341 A10 1.90464 -0.00005 0.00081 -0.00054 0.00027 1.90491 A11 1.93175 0.00008 -0.00031 0.00024 -0.00007 1.93168 A12 1.91836 0.00031 -0.00002 0.00126 0.00124 1.91960 A13 1.90948 -0.00022 -0.00077 -0.00068 -0.00145 1.90803 A14 1.92570 -0.00013 -0.00080 0.00063 -0.00017 1.92553 A15 1.94217 -0.00039 -0.00004 -0.00160 -0.00164 1.94053 A16 1.96821 0.00023 0.00086 -0.00042 0.00044 1.96866 A17 1.85515 0.00010 -0.00038 0.00096 0.00058 1.85573 A18 1.91950 0.00009 0.00016 -0.00022 -0.00006 1.91943 A19 1.90186 0.00005 -0.00040 0.00071 0.00030 1.90217 A20 1.87356 -0.00008 -0.00026 0.00075 0.00049 1.87405 A21 1.94377 0.00011 0.00030 0.00023 0.00053 1.94430 A22 1.89326 -0.00004 -0.00041 0.00062 0.00021 1.89347 A23 1.87810 0.00005 0.00015 -0.00001 0.00014 1.87824 A24 1.89565 -0.00011 0.00005 -0.00102 -0.00097 1.89468 A25 1.94613 -0.00008 -0.00024 -0.00013 -0.00037 1.94576 A26 1.90602 0.00008 0.00013 0.00036 0.00049 1.90651 A27 2.14818 -0.00033 -0.00023 0.00004 -0.00019 2.14799 A28 2.10553 0.00018 0.00025 -0.00030 -0.00005 2.10548 A29 2.02948 0.00015 -0.00001 0.00025 0.00023 2.02971 A30 1.92487 -0.00023 -0.00016 -0.00126 -0.00142 1.92345 A31 1.93093 -0.00005 0.00003 -0.00021 -0.00017 1.93076 A32 1.92013 0.00004 -0.00002 0.00039 0.00037 1.92050 A33 1.89963 0.00011 0.00007 0.00026 0.00033 1.89996 A34 1.89623 0.00010 0.00016 0.00033 0.00049 1.89672 A35 1.89130 0.00004 -0.00008 0.00052 0.00045 1.89174 A36 1.98270 -0.00003 -0.00054 0.00055 0.00001 1.98271 A37 2.10909 0.00022 0.00044 0.00014 0.00058 2.10966 A38 2.19109 -0.00019 0.00006 -0.00060 -0.00055 2.19055 A39 2.08275 -0.00022 -0.00023 -0.00009 -0.00032 2.08243 A40 2.04211 0.00025 0.00009 0.00032 0.00042 2.04253 A41 2.15832 -0.00003 0.00013 -0.00023 -0.00010 2.15822 A42 2.13408 -0.00009 -0.00006 -0.00016 -0.00022 2.13386 A43 2.05608 -0.00011 -0.00030 -0.00055 -0.00085 2.05524 A44 2.09299 0.00019 0.00036 0.00071 0.00106 2.09405 A45 2.00097 -0.00009 -0.00007 -0.00020 -0.00027 2.00070 A46 2.07680 -0.00015 0.00042 -0.00111 -0.00069 2.07611 A47 2.20540 0.00024 -0.00034 0.00131 0.00097 2.20636 A48 2.04856 0.00003 -0.00001 0.00021 0.00020 2.04876 A49 2.11073 0.00002 0.00006 0.00006 0.00012 2.11085 A50 2.12390 -0.00004 -0.00005 -0.00026 -0.00032 2.12358 A51 2.06672 0.00006 0.00005 0.00027 0.00032 2.06704 A52 2.12160 0.00003 0.00015 0.00008 0.00023 2.12183 A53 2.09486 -0.00009 -0.00020 -0.00035 -0.00055 2.09431 A54 1.92775 -0.00010 -0.00115 0.00141 0.00026 1.92800 A55 2.14365 0.00008 0.00010 -0.00001 0.00009 2.14373 A56 2.21174 0.00002 0.00106 -0.00138 -0.00032 2.21142 A57 1.92219 -0.00005 -0.00009 0.00018 0.00009 1.92228 A58 2.10724 0.00009 0.00032 -0.00003 0.00029 2.10754 A59 2.25373 -0.00004 -0.00023 -0.00015 -0.00038 2.25335 A60 2.06907 0.00002 0.00011 -0.00001 0.00010 2.06917 A61 2.08491 0.00009 -0.00000 0.00033 0.00033 2.08524 A62 2.12920 -0.00012 -0.00010 -0.00033 -0.00043 2.12877 A63 2.12482 0.00020 -0.00059 0.00140 0.00081 2.12563 A64 2.08508 -0.00017 0.00031 -0.00100 -0.00070 2.08438 A65 2.07329 -0.00003 0.00028 -0.00039 -0.00011 2.07318 A66 2.00404 -0.00039 -0.00210 0.00177 -0.00033 2.00371 A67 2.12210 0.00023 0.00090 -0.00055 0.00036 2.12245 A68 2.15704 0.00016 0.00119 -0.00122 -0.00003 2.15701 A69 2.10929 0.00003 -0.00017 0.00027 0.00010 2.10939 A70 2.10094 -0.00006 0.00004 -0.00036 -0.00032 2.10062 A71 2.07292 0.00003 0.00014 0.00009 0.00023 2.07315 A72 2.10982 -0.00007 -0.00011 -0.00021 -0.00032 2.10950 A73 2.07366 -0.00012 0.00006 -0.00085 -0.00079 2.07287 A74 2.09971 0.00019 0.00005 0.00106 0.00111 2.10082 A75 2.09069 0.00013 -0.00014 0.00059 0.00045 2.09114 A76 2.09933 0.00006 -0.00009 0.00060 0.00051 2.09984 A77 2.09316 -0.00019 0.00023 -0.00119 -0.00096 2.09219 A78 2.09015 0.00019 -0.00023 0.00103 0.00080 2.09094 A79 2.10029 -0.00001 0.00005 0.00007 0.00012 2.10041 A80 2.09275 -0.00018 0.00019 -0.00110 -0.00091 2.09184 A81 2.09312 -0.00025 0.00038 -0.00129 -0.00092 2.09221 A82 2.09421 0.00008 -0.00022 0.00052 0.00030 2.09451 A83 2.09585 0.00016 -0.00016 0.00078 0.00062 2.09647 A84 3.14112 -0.00000 0.00004 -0.00025 -0.00022 3.14091 A85 3.14114 0.00000 0.00009 -0.00010 -0.00002 3.14113 D1 0.00661 0.00000 0.00002 -0.00021 -0.00019 0.00642 D2 3.12313 0.00002 -0.00158 0.00302 0.00145 3.12458 D3 -0.00516 0.00002 0.00047 0.00007 0.00053 -0.00462 D4 3.13091 0.00001 0.00044 -0.00010 0.00034 3.13125 D5 -2.79674 -0.00028 -0.00013 -0.00165 -0.00177 -2.79852 D6 -0.71861 0.00007 0.00095 -0.00098 -0.00003 -0.71863 D7 1.40381 -0.00007 0.00029 -0.00040 -0.00011 1.40370 D8 3.09981 -0.00003 -0.00047 -0.00027 -0.00074 3.09908 D9 0.00329 -0.00010 -0.00117 -0.00116 -0.00232 0.00097 D10 -0.99428 -0.00000 -0.00408 0.00324 -0.00084 -0.99511 D11 1.09102 -0.00010 -0.00409 0.00252 -0.00158 1.08944 D12 -3.13215 -0.00000 -0.00407 0.00327 -0.00080 -3.13295 D13 2.09160 0.00006 -0.00323 0.00431 0.00109 2.09268 D14 -2.10629 -0.00003 -0.00324 0.00358 0.00035 -2.10594 D15 -0.04628 0.00007 -0.00322 0.00434 0.00112 -0.04515 D16 -0.00879 0.00011 0.00119 0.00120 0.00239 -0.00641 D17 -3.14047 0.00002 0.00063 -0.00032 0.00031 -3.14016 D18 -3.09926 0.00004 0.00040 0.00020 0.00061 -3.09865 D19 0.05225 -0.00005 -0.00016 -0.00131 -0.00147 0.05078 D20 -0.00605 -0.00002 -0.00051 0.00030 -0.00021 -0.00626 D21 -3.12119 -0.00005 0.00117 -0.00314 -0.00196 -3.12315 D22 0.00197 0.00004 0.00090 -0.00025 0.00065 0.00262 D23 -3.13364 0.00001 0.00012 -0.00007 0.00005 -3.13359 D24 0.00321 0.00006 0.00081 0.00078 0.00159 0.00480 D25 3.14041 0.00002 0.00048 -0.00018 0.00030 3.14071 D26 0.00994 -0.00006 -0.00063 -0.00067 -0.00130 0.00865 D27 3.14114 0.00003 -0.00005 0.00093 0.00088 -3.14117 D28 -0.00827 -0.00000 -0.00014 -0.00009 -0.00023 -0.00850 D29 3.13781 0.00004 0.00021 0.00089 0.00109 3.13890 D30 -0.90679 -0.00005 -0.01078 -0.00092 -0.01170 -0.91848 D31 1.25977 -0.00005 -0.00995 -0.00276 -0.01271 1.24706 D32 -2.97511 0.00004 -0.01004 -0.00147 -0.01151 -2.98662 D33 -2.97608 -0.00017 -0.01241 -0.00042 -0.01283 -2.98891 D34 -0.80953 -0.00018 -0.01158 -0.00226 -0.01384 -0.82337 D35 1.23879 -0.00009 -0.01167 -0.00098 -0.01265 1.22614 D36 1.19008 -0.00007 -0.01091 -0.00156 -0.01247 1.17760 D37 -2.92656 -0.00007 -0.01009 -0.00340 -0.01349 -2.94005 D38 -0.87825 0.00002 -0.01018 -0.00212 -0.01229 -0.89054 D39 1.17579 -0.00019 -0.00728 0.00032 -0.00696 1.16883 D40 -0.90808 -0.00014 -0.00700 0.00007 -0.00692 -0.91500 D41 -3.00919 -0.00011 -0.00705 0.00038 -0.00667 -3.01586 D42 -3.05757 -0.00002 -0.00542 -0.00041 -0.00583 -3.06340 D43 1.14174 0.00003 -0.00513 -0.00065 -0.00579 1.13596 D44 -0.95937 0.00006 -0.00518 -0.00035 -0.00553 -0.96490 D45 -0.95029 -0.00017 -0.00691 -0.00003 -0.00694 -0.95723 D46 -3.03416 -0.00012 -0.00662 -0.00028 -0.00690 -3.04106 D47 1.14791 -0.00010 -0.00667 0.00003 -0.00665 1.14127 D48 -3.09627 0.00011 0.00703 -0.00087 0.00617 -3.09010 D49 0.04975 0.00010 0.00557 0.00178 0.00734 0.05709 D50 1.12629 0.00018 0.00628 0.00055 0.00684 1.13313 D51 -2.01088 0.00017 0.00482 0.00320 0.00802 -2.00286 D52 -0.98630 0.00002 0.00731 -0.00097 0.00634 -0.97996 D53 2.15972 0.00001 0.00585 0.00168 0.00752 2.16724 D54 1.12350 0.00005 0.00209 -0.00080 0.00129 1.12480 D55 -0.97911 0.00009 0.00209 -0.00016 0.00192 -0.97719 D56 -3.06826 0.00005 0.00217 -0.00093 0.00124 -3.06702 D57 -1.07037 -0.00004 0.00089 0.00107 0.00196 -1.06841 D58 3.11020 0.00001 0.00089 0.00170 0.00259 3.11279 D59 1.02106 -0.00003 0.00097 0.00093 0.00191 1.02296 D60 -3.11964 -0.00002 0.00135 -0.00013 0.00122 -3.11842 D61 1.06093 0.00003 0.00135 0.00050 0.00185 1.06278 D62 -1.02822 -0.00001 0.00144 -0.00027 0.00117 -1.02705 D63 1.92903 0.00016 0.00226 -0.00091 0.00136 1.93039 D64 -1.24079 0.00018 0.00045 0.00276 0.00321 -1.23758 D65 -2.17518 -0.00011 0.00296 -0.00347 -0.00052 -2.17569 D66 0.93819 -0.00008 0.00115 0.00019 0.00134 0.93953 D67 -0.10838 -0.00004 0.00241 -0.00231 0.00010 -0.10828 D68 3.00498 -0.00002 0.00060 0.00135 0.00195 3.00694 D69 -0.00075 0.00006 0.00080 -0.00001 0.00078 0.00004 D70 -3.14157 -0.00000 -0.00050 0.00111 0.00061 -3.14096 D71 3.13660 0.00007 0.00220 -0.00255 -0.00035 3.13626 D72 -0.00422 0.00001 0.00091 -0.00143 -0.00052 -0.00474 D73 3.14115 -0.00001 0.00020 -0.00098 -0.00078 3.14037 D74 0.00799 0.00001 0.00014 -0.00078 -0.00065 0.00734 D75 0.00369 -0.00002 -0.00117 0.00149 0.00032 0.00401 D76 -3.12947 0.00000 -0.00123 0.00169 0.00045 -3.12902 D77 -3.13912 -0.00006 -0.00134 0.00147 0.00013 -3.13899 D78 0.00274 -0.00005 -0.00101 0.00109 0.00008 0.00281 D79 0.00172 0.00001 -0.00007 0.00037 0.00030 0.00202 D80 -3.13961 0.00002 0.00026 -0.00001 0.00025 -3.13936 D81 -0.00077 0.00002 0.00061 -0.00052 0.00008 -0.00069 D82 -3.14076 0.00000 0.00027 -0.00053 -0.00025 -3.14101 D83 3.13222 -0.00000 0.00067 -0.00073 -0.00006 3.13216 D84 -0.00776 -0.00002 0.00033 -0.00073 -0.00040 -0.00816 D85 0.00303 -0.00004 -0.00086 0.00008 -0.00078 0.00225 D86 -3.13245 -0.00003 -0.00084 0.00027 -0.00057 -3.13301 D87 3.13812 -0.00000 -0.00001 -0.00012 -0.00013 3.13799 D88 0.00265 0.00000 0.00001 0.00006 0.00008 0.00273 D89 -3.03130 -0.00001 0.00188 -0.00222 -0.00034 -3.03164 D90 0.11051 -0.00000 0.00202 -0.00223 -0.00020 0.11031 D91 0.11704 -0.00004 0.00100 -0.00201 -0.00101 0.11603 D92 -3.02434 -0.00004 0.00114 -0.00202 -0.00087 -3.02521 D93 3.14129 0.00001 0.00028 -0.00016 0.00011 3.14141 D94 0.00151 -0.00001 -0.00056 0.00070 0.00014 0.00166 D95 -0.00057 -0.00000 -0.00005 0.00022 0.00017 -0.00040 D96 -3.14034 -0.00002 -0.00089 0.00109 0.00020 -3.14015 D97 3.14146 -0.00002 -0.00054 0.00025 -0.00030 3.14116 D98 -0.00197 -0.00000 0.00030 -0.00063 -0.00033 -0.00229 D99 -0.00172 -0.00001 -0.00022 0.00025 0.00003 -0.00168 D100 3.13804 0.00001 0.00063 -0.00063 0.00000 3.13805 D101 -3.13609 0.00000 0.00015 0.00004 0.00019 -3.13590 D102 0.01367 0.00001 0.00015 0.00027 0.00042 0.01409 D103 0.00528 0.00000 0.00001 0.00005 0.00005 0.00533 D104 -3.12814 0.00000 0.00000 0.00028 0.00029 -3.12785 D105 3.13727 -0.00001 -0.00010 -0.00018 -0.00028 3.13698 D106 -0.00232 -0.00001 -0.00012 -0.00019 -0.00031 -0.00263 D107 -0.00412 -0.00000 0.00004 -0.00019 -0.00015 -0.00426 D108 3.13948 -0.00000 0.00003 -0.00020 -0.00017 3.13931 D109 -0.00288 0.00000 -0.00004 0.00012 0.00008 -0.00280 D110 -3.14034 0.00000 -0.00006 0.00015 0.00009 -3.14025 D111 3.13067 -0.00000 -0.00003 -0.00012 -0.00015 3.13052 D112 -0.00679 -0.00000 -0.00005 -0.00009 -0.00014 -0.00694 D113 0.00057 0.00000 -0.00006 0.00017 0.00010 0.00067 D114 -3.13965 0.00000 0.00005 -0.00003 0.00002 -3.13963 D115 3.14013 0.00000 -0.00005 0.00017 0.00013 3.14025 D116 -0.00009 0.00000 0.00007 -0.00003 0.00004 -0.00005 D117 -0.00075 -0.00000 0.00001 -0.00014 -0.00013 -0.00088 D118 -3.14061 -0.00000 -0.00012 0.00002 -0.00010 -3.14071 D119 3.13672 -0.00000 0.00004 -0.00017 -0.00013 3.13659 D120 -0.00313 -0.00000 -0.00010 -0.00001 -0.00010 -0.00323 D121 0.00190 0.00000 0.00004 0.00000 0.00004 0.00194 D122 -3.14143 0.00000 0.00017 -0.00016 0.00001 -3.14142 D123 -3.14106 0.00000 -0.00008 0.00020 0.00012 -3.14094 D124 -0.00121 0.00000 0.00005 0.00004 0.00009 -0.00111 Item Value Threshold Converged? Maximum Force 0.000423 0.000002 NO RMS Force 0.000126 0.000001 NO Maximum Displacement 0.068714 0.000006 NO RMS Displacement 0.016324 0.000004 NO Predicted change in Energy=-1.401495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749945 -1.710010 2.575300 2 9 0 -3.568586 -1.097342 1.744315 3 9 0 -6.998135 -1.091665 -1.433480 4 8 0 -0.858997 0.269650 -1.255731 5 7 0 -2.117935 2.034952 0.718523 6 7 0 1.545704 -1.026713 0.239632 7 7 0 -1.806248 2.733936 -0.392657 8 7 0 -3.502191 3.730139 0.708074 9 7 0 8.633191 0.963781 -1.675354 10 6 0 -1.550477 -0.216139 -0.135079 11 6 0 -0.887553 -1.568692 0.269839 12 6 0 -1.421730 0.802207 1.020682 13 6 0 -3.027058 -0.455616 -0.471882 14 6 0 -0.806322 -2.523183 -0.922463 15 6 0 0.476322 -1.390013 0.878955 16 6 0 -3.963399 -0.881144 0.470443 17 6 0 -3.501832 -0.257997 -1.769936 18 6 0 2.647209 -0.973110 1.062710 19 6 0 -5.299000 -1.101792 0.179614 20 6 0 -4.833631 -0.466386 -2.113195 21 6 0 -3.130851 2.639126 1.357426 22 6 0 2.401354 -1.311211 2.370372 23 6 0 -5.711574 -0.885222 -1.126283 24 6 0 3.940466 -0.567446 0.494891 25 6 0 -2.666583 3.738233 -0.355229 26 6 0 5.124649 -0.616625 1.244738 27 6 0 3.999608 -0.117611 -0.831615 28 6 0 6.331824 -0.223363 0.692413 29 6 0 5.202021 0.277258 -1.395294 30 6 0 6.377369 0.227596 -0.634364 31 6 0 7.621016 0.633380 -1.208799 32 1 0 -1.532486 -2.010188 1.036139 33 1 0 -0.362669 1.029348 1.167841 34 1 0 -1.836681 0.407860 1.948273 35 1 0 -0.148369 -2.112550 -1.689735 36 1 0 -1.797049 -2.683558 -1.355466 37 1 0 -0.409488 -3.489918 -0.601917 38 1 0 -1.045000 1.226153 -1.317276 39 1 0 -2.791520 0.061321 -2.524227 40 1 0 -5.989316 -1.430542 0.947160 41 1 0 -5.190158 -0.309996 -3.124951 42 1 0 -3.552611 2.259902 2.277893 43 1 0 3.085047 -1.341588 3.206685 44 1 0 -2.681626 4.500480 -1.122094 45 1 0 5.110340 -0.972597 2.269571 46 1 0 3.084283 -0.081740 -1.411732 47 1 0 7.242566 -0.266213 1.280059 48 1 0 5.237757 0.625658 -2.422017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440226 0.000000 3 F 8.745593 4.675491 0.000000 4 O 4.602667 4.267413 6.290770 0.000000 5 N 5.069230 3.601097 6.182491 2.932388 0.000000 6 N 2.560365 5.331511 8.706360 3.114362 4.798476 7 N 5.923812 4.727703 6.532550 2.777569 1.349240 8 N 7.152791 4.937892 6.329113 4.776819 2.188592 9 N 9.346806 12.838447 15.767743 9.526780 11.066380 10 C 3.856131 2.895065 5.668277 1.403566 2.473470 11 C 2.831346 3.095834 6.361451 2.389075 3.834241 12 C 3.666639 2.956505 6.380122 2.404650 1.447640 13 C 5.012442 2.369936 4.135055 2.416800 2.906286 14 C 3.913766 4.095709 6.375651 2.813141 5.018940 15 C 1.747814 4.146780 7.829679 3.015699 4.299569 16 C 5.228102 1.351063 3.588713 3.733807 3.459899 17 C 6.250362 3.613713 3.610033 2.743610 3.655847 18 C 2.535855 6.254288 9.963818 4.383275 5.645661 19 C 6.534445 2.332947 2.342911 4.863609 4.499863 20 C 7.396276 4.108386 2.353309 4.132155 4.652991 21 C 5.954727 3.781863 6.055067 4.195751 1.341351 22 C 1.711195 6.006485 10.142380 5.126171 5.860834 23 C 7.492210 3.588555 1.338741 4.989789 4.984473 24 C 3.976554 7.630708 11.119641 5.176896 6.597477 25 C 7.067108 5.348316 6.576693 4.013645 2.086894 26 C 4.701481 8.720837 12.424186 6.545369 7.730639 27 C 4.970223 8.054368 11.057186 4.892431 6.667892 28 C 6.075587 9.994421 13.526314 7.466340 8.746376 29 C 6.287752 9.416486 12.276775 6.062629 7.819172 30 C 6.761964 10.311915 13.464142 7.263116 8.790166 31 C 8.186727 11.701430 14.722290 8.487940 10.026272 32 H 2.769226 2.341047 6.067621 3.302108 4.099608 33 H 3.274589 3.890120 7.436059 2.587892 2.072217 34 H 3.401348 2.303633 6.350231 3.352702 2.058839 35 H 4.377160 4.951892 6.930164 2.523535 5.184657 36 H 4.783920 3.906797 5.439807 3.100214 5.164178 37 H 3.821919 4.605337 7.060693 3.842379 5.931824 38 H 5.195674 4.597875 6.389491 0.976362 2.439226 39 H 6.456373 4.490744 4.496078 2.321018 3.855433 40 H 6.938773 2.570294 2.607680 5.836399 5.200915 41 H 8.350912 5.192222 2.596317 4.752782 5.450654 42 H 5.861796 3.399419 6.072801 4.868589 2.130852 43 H 2.446852 6.816818 11.102439 6.169662 6.683038 44 H 8.001036 6.351268 7.071159 4.608661 3.128010 45 H 4.432865 8.695700 12.662619 7.043004 7.981169 46 H 4.898655 7.433219 10.132896 3.961978 6.006783 47 H 6.776159 10.852986 14.520407 8.506039 9.655551 48 H 7.111187 9.893368 12.395299 6.217505 8.121287 6 7 8 9 10 6 N 0.000000 7 N 5.077189 0.000000 8 N 6.951858 2.253942 0.000000 9 N 7.606689 10.665864 12.672844 0.000000 10 C 3.222386 2.972323 4.482545 10.366858 0.000000 11 C 2.493069 4.449214 5.925031 10.042000 1.559752 12 C 3.572204 2.424244 3.605390 10.411347 1.545764 13 C 4.662892 3.416122 4.374768 11.807813 1.533322 14 C 3.020251 5.377532 7.002172 10.091094 2.548764 15 C 1.297805 4.882016 6.486426 8.865627 2.552285 16 C 5.515857 4.297330 4.640379 12.910549 2.575089 17 C 5.486976 3.704533 4.695293 12.196740 2.546036 18 C 1.376097 5.974409 7.749931 6.861525 4.430380 19 C 6.845378 5.219159 5.182215 14.206106 3.864561 20 C 6.822439 4.729414 5.229065 13.549626 3.841180 21 C 6.046321 2.196896 1.322823 12.263654 3.588550 22 C 2.313682 6.457666 7.939162 7.770410 4.805563 23 C 7.386056 5.374763 5.435789 14.473858 4.329536 24 C 2.451728 6.686673 8.596967 5.392243 5.538117 25 C 6.387639 1.322947 1.352376 11.710047 4.114756 26 C 3.739955 7.870493 9.674955 4.830578 6.828001 27 C 2.827664 6.483207 8.570462 4.832328 5.594490 28 C 4.874149 8.726467 10.598976 3.508834 7.925621 29 C 4.212123 7.493756 9.597388 3.510367 6.886785 30 C 5.067756 8.562228 10.567671 2.591209 7.955937 31 C 6.462452 9.692870 11.704275 1.162470 9.273125 32 H 3.328197 4.962168 6.077723 10.933329 2.142589 33 H 2.954800 2.724829 4.166804 9.434700 2.158640 34 H 4.051910 3.300229 3.917851 11.093148 2.193546 35 H 2.787720 5.283881 7.150849 9.304827 2.824755 36 H 4.057520 5.502393 6.949908 11.054199 2.763747 37 H 3.255512 6.382091 7.963047 10.136949 3.498203 38 H 3.769763 1.925572 4.050899 9.688366 1.932175 39 H 5.256828 3.557698 4.940957 11.491694 2.706510 40 H 7.578931 6.052771 5.733723 15.047527 4.727505 41 H 7.563461 5.308653 5.819279 13.957393 4.711202 42 H 6.399153 3.225884 2.151388 12.876408 3.995216 43 H 3.357399 7.313681 8.680852 7.741508 5.824269 44 H 7.090449 2.102151 2.148550 11.867578 4.949766 45 H 4.102464 8.286437 9.936282 5.632271 7.121871 46 H 2.446877 5.734444 7.899725 5.652697 4.809253 47 H 5.840812 9.678838 11.478145 3.490156 8.906331 48 H 4.842103 7.627657 9.788870 3.492965 7.212408 11 12 13 14 15 11 C 0.000000 12 C 2.543672 0.000000 13 C 2.523207 2.527241 0.000000 14 C 1.529457 3.900354 3.067495 0.000000 15 C 1.504362 2.903190 3.869307 2.484826 0.000000 16 C 3.158132 3.097825 1.394914 3.821468 4.487422 17 C 3.565538 3.638462 1.396212 3.621471 4.911598 18 C 3.671226 4.439569 5.900854 4.274403 2.218180 19 C 4.437003 4.400663 2.450247 4.839326 5.824645 20 C 4.739774 4.803289 2.440846 4.676266 6.164548 21 C 4.890906 2.531554 3.596466 6.103341 5.429051 22 C 3.910939 4.572107 6.186930 4.754033 2.436448 23 C 5.068281 5.085237 2.796324 5.175515 6.524251 24 C 4.935880 5.559276 7.035166 5.325956 3.581119 25 C 5.631972 3.473189 4.210929 6.556498 6.140030 26 C 6.164693 6.702116 8.332049 6.596071 4.726401 27 C 5.215667 5.802410 7.043983 5.375128 4.118082 28 C 7.355806 7.827973 9.433886 7.671384 5.973506 29 C 6.577469 7.070118 8.313094 6.645768 5.503110 30 C 7.538125 7.993453 9.430611 7.697741 6.303106 31 C 8.912420 9.315060 10.728954 9.003661 7.713591 32 H 1.094565 2.814617 2.631458 2.150954 2.108230 33 H 2.798522 1.093096 3.463060 4.145683 2.576950 34 H 2.761293 1.090009 2.831915 4.230104 3.118617 35 H 2.163818 4.178949 3.537718 1.090976 2.740524 36 H 2.170651 4.235268 2.693950 1.093046 3.440075 37 H 2.163242 4.698914 4.009436 1.093070 2.717948 38 H 3.217900 2.405764 2.733421 3.777614 3.739274 39 H 3.753510 3.871900 2.129512 3.631297 4.936275 40 H 5.148381 5.084625 3.426241 5.617186 6.466125 41 H 5.623285 5.711770 3.426220 5.382115 7.021873 42 H 5.078676 2.871605 3.900193 6.376699 5.613485 43 H 4.945523 5.448441 7.188508 5.795584 3.496587 44 H 6.480048 4.456012 5.010487 7.272445 6.976728 45 H 6.350510 6.883138 8.602330 6.899296 4.856147 46 H 4.562257 5.196360 6.194481 4.619182 3.709486 47 H 8.295531 8.733774 10.419710 8.644630 6.870652 48 H 7.041355 7.498807 8.560336 6.978163 6.134379 16 17 18 19 20 16 C 0.000000 17 C 2.370792 0.000000 18 C 6.637724 6.807788 0.000000 19 C 1.384592 2.782543 7.996164 0.000000 20 C 2.757628 1.391021 8.142856 2.424311 0.000000 21 C 3.724537 4.279176 6.820636 4.481360 4.958718 22 C 6.656183 7.286907 1.372857 8.008665 8.553426 23 C 2.367629 2.385510 8.641103 1.386538 1.385715 24 C 7.910126 7.785436 1.469523 9.260273 9.154076 25 C 4.868482 4.320752 7.241801 5.535479 5.046323 26 C 9.124809 9.145111 2.509567 10.489153 10.510263 27 C 8.104802 7.561201 2.479784 9.405068 8.932536 28 C 10.318604 10.137316 3.778311 11.675216 11.515115 29 C 9.424850 8.728339 3.759291 10.707639 10.088740 30 C 10.458556 9.956101 4.270345 11.779958 11.329389 31 C 11.803064 11.172609 5.699063 13.109741 12.535775 32 H 2.739360 3.850007 4.306516 3.968053 4.816554 33 H 4.135409 4.488000 3.616663 5.466783 5.743860 34 H 2.892826 4.128096 4.774575 4.170714 5.122650 35 H 4.553810 3.832951 4.085282 5.571813 4.984060 36 H 3.357933 2.993562 5.340846 4.137887 3.835470 37 H 4.537174 4.623005 4.295195 5.497387 5.567652 38 H 4.019166 2.905792 4.912585 5.075089 4.225151 39 H 3.351058 1.084187 6.596660 3.866658 2.148869 40 H 2.152541 3.865882 8.649401 1.083392 3.410422 41 H 3.841615 2.165459 8.910698 3.399844 1.084075 42 H 3.647162 4.767317 7.096957 4.330547 5.324971 43 H 7.574934 8.326339 2.219034 8.917001 9.579800 44 H 5.756821 4.871914 7.945440 6.319062 5.503014 45 H 9.250836 9.539275 2.742905 10.617860 10.878761 46 H 7.338356 6.598204 2.666166 8.593738 7.958226 47 H 11.251990 11.168914 4.654488 12.617450 12.545468 48 H 9.762072 8.808318 4.627129 10.989805 10.135126 21 22 23 24 25 21 C 0.000000 22 C 6.872882 0.000000 23 C 5.024935 8.844640 0.000000 24 C 7.812144 2.537613 9.792399 0.000000 25 C 2.087287 7.655701 5.589529 7.931877 0.000000 26 C 8.875015 3.027513 11.095838 1.402490 9.067965 27 C 7.952040 3.772508 9.745928 1.401951 7.715735 28 C 9.908497 4.409938 12.197916 2.424047 9.887524 29 C 9.088049 4.954513 10.978628 2.424426 8.658811 30 C 10.009443 5.215846 12.150016 2.801036 9.705439 31 C 11.234374 6.620934 13.419051 4.229774 10.779767 32 H 4.926877 4.212344 4.838016 5.685742 6.022161 33 H 3.207828 3.816296 6.126938 4.638921 3.868568 34 H 2.646228 4.592854 5.112705 6.036470 4.133551 35 H 6.384263 4.860833 5.724777 4.886564 6.507993 36 H 6.121256 5.778563 4.313936 6.389118 6.557131 37 H 6.986417 4.634878 5.930558 5.354057 7.576378 38 H 3.674411 5.649275 5.125554 5.599626 3.140958 39 H 4.671986 7.266834 3.372968 7.404732 4.270813 40 H 4.990124 8.511352 2.161869 9.977477 6.281163 41 H 5.747154 9.425076 2.144163 9.825367 5.516154 42 H 1.081180 6.943422 5.112860 8.204828 3.147036 43 H 7.609417 1.080639 9.816488 2.947010 8.460087 44 H 3.132804 8.474063 6.179514 8.494151 1.081355 45 H 9.043991 2.731927 11.342543 2.163848 9.463721 46 H 7.327977 4.035133 8.837091 2.145733 6.984329 47 H 10.772871 5.071305 13.190277 3.407506 10.812076 48 H 9.400630 5.896069 11.128771 3.408051 8.742902 26 27 28 29 30 26 C 0.000000 27 C 2.413706 0.000000 28 C 1.384554 2.788024 0.000000 29 C 2.788329 1.385443 2.426025 0.000000 30 C 2.411025 2.410772 1.402060 1.401044 0.000000 31 C 3.716746 3.717641 2.451658 2.452171 1.428739 32 H 6.804629 6.137949 8.072067 7.516505 8.388329 33 H 5.729381 4.933842 6.827266 6.172607 7.022739 34 H 7.071397 6.485843 8.288553 7.793575 8.612382 35 H 6.217205 4.682079 7.157972 5.867243 7.012513 36 H 7.677446 6.360797 8.736415 7.599671 8.707234 37 H 6.503277 5.555658 7.602036 6.805151 7.738371 38 H 6.929958 5.243056 7.781869 6.319158 7.520309 39 H 8.793773 7.001169 9.677976 8.075754 9.363106 40 H 11.147701 10.230661 12.382757 11.560695 12.577183 41 H 11.206403 9.473553 12.138198 10.551491 11.844818 42 H 9.199819 8.506328 10.314186 9.698802 10.545900 43 H 2.921436 4.317686 4.256003 5.317937 5.296733 44 H 9.629360 8.127116 10.336799 8.947744 10.028001 45 H 1.084990 3.403246 2.130916 3.873212 3.388017 46 H 3.392054 1.084270 3.872209 2.148013 3.397705 47 H 2.147000 3.872729 1.084719 3.408328 2.158108 48 H 3.873132 2.148218 3.408444 1.084813 2.157052 31 32 33 34 35 31 C 0.000000 32 H 9.788503 0.000000 33 H 8.339331 3.259539 0.000000 34 H 9.973264 2.602206 1.779897 0.000000 35 H 8.254379 3.058864 4.252434 4.736873 0.000000 36 H 9.986168 2.498639 4.712770 4.524724 1.776495 37 H 9.047590 2.476682 4.853659 4.871655 1.774450 38 H 8.686943 4.031142 2.584592 3.458348 3.477011 39 H 10.510875 4.307264 4.524131 4.586400 3.522547 40 H 13.933738 4.495246 6.144828 4.650411 6.444766 41 H 12.987986 5.795161 6.597467 6.123621 5.543346 42 H 11.817468 4.884314 3.594748 2.546199 6.815371 43 H 6.631140 5.145863 4.654565 5.372856 5.918133 44 H 11.004835 6.954659 4.761315 5.185617 7.104348 45 H 4.580580 6.835575 5.930887 7.090133 6.680540 46 H 4.597230 5.570058 4.446369 5.978732 3.827730 47 H 2.673370 8.949999 7.715612 9.128724 8.176464 48 H 2.674300 8.046286 6.664444 8.318326 6.086408 36 37 38 39 40 36 H 0.000000 37 H 1.772957 0.000000 38 H 3.981567 4.812165 0.000000 39 H 3.144732 4.688352 2.421548 0.000000 40 H 4.944414 6.146149 6.052434 4.949957 0.000000 41 H 4.503117 6.271556 4.775959 2.500443 4.298414 42 H 6.381308 7.157720 4.503553 5.336044 4.618198 43 H 6.815348 5.597548 6.642048 8.327397 9.351868 44 H 7.242053 8.323440 3.665768 4.656628 7.099270 45 H 7.986257 6.711992 7.455748 9.299939 11.187530 46 H 5.531730 4.947516 4.332492 5.981904 9.471739 47 H 9.721327 8.513991 8.812324 10.736049 13.287181 48 H 7.847097 7.220948 6.407346 8.049733 11.900692 41 42 43 44 45 41 H 0.000000 42 H 6.202956 0.000000 43 H 10.470570 7.608673 0.000000 44 H 5.783152 4.163978 9.280226 0.000000 45 H 11.646466 9.246397 2.261891 10.108050 0.000000 46 H 8.453023 7.946382 4.787170 7.370640 4.295407 47 H 13.190097 11.131612 4.706728 11.268597 2.454486 48 H 10.493378 10.101014 6.339283 8.911827 4.957988 46 47 48 46 H 0.000000 47 H 4.956923 0.000000 48 H 2.481639 4.303494 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757230 0.0626518 0.0597148 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.9832735741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.001205 0.000288 -0.001892 Rot= 1.000000 -0.000070 0.000006 -0.000054 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1624 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2286 2059. Error on total polarization charges = 0.00853 SCF Done: E(RPBE1PBE) = -1793.74680964 A.U. after 9 cycles NFock= 9 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 -0.000045545 0.000002392 -0.000017259 2 9 0.000049540 -0.000006289 0.000059972 3 9 0.000129662 0.000032955 0.000042367 4 8 0.000009306 0.000028803 0.000045144 5 7 -0.000001372 -0.000170014 0.000098712 6 7 -0.000096409 -0.000093209 0.000135783 7 7 -0.000237348 0.000102913 0.000023063 8 7 0.000315610 -0.000268891 -0.000078969 9 7 -0.000070834 -0.000022457 0.000026563 10 6 0.000055171 0.000084397 -0.000076615 11 6 0.000011129 -0.000079007 -0.000007333 12 6 0.000020937 0.000062014 0.000070484 13 6 -0.000044225 0.000000511 0.000016798 14 6 -0.000012885 -0.000093810 -0.000081564 15 6 0.000004838 0.000090990 -0.000048633 16 6 -0.000052530 -0.000002761 -0.000047834 17 6 -0.000056319 0.000024883 -0.000049077 18 6 -0.000022897 0.000027474 0.000053091 19 6 0.000095280 0.000021536 0.000050754 20 6 0.000042669 -0.000013809 0.000044678 21 6 -0.000098581 -0.000055640 0.000205958 22 6 0.000086033 0.000003677 -0.000011217 23 6 -0.000189800 -0.000037202 -0.000111881 24 6 0.000083647 -0.000034864 0.000056189 25 6 0.000018640 0.000338844 -0.000256414 26 6 0.000038917 0.000040892 -0.000044474 27 6 0.000025238 0.000048308 -0.000162426 28 6 -0.000115901 -0.000045688 0.000060895 29 6 -0.000042877 -0.000041314 0.000103489 30 6 0.000019242 0.000028112 -0.000085497 31 6 0.000078624 0.000030003 -0.000020928 32 1 -0.000004752 -0.000009119 0.000027769 33 1 0.000013802 -0.000007630 0.000004639 34 1 -0.000034254 -0.000024678 -0.000009521 35 1 -0.000000634 0.000023083 0.000032298 36 1 0.000020416 -0.000011460 -0.000001299 37 1 -0.000003672 0.000000540 -0.000014072 38 1 -0.000022084 0.000033832 -0.000073521 39 1 0.000032425 0.000016300 0.000033342 40 1 -0.000013001 -0.000004366 -0.000004643 41 1 -0.000020561 0.000000228 -0.000005273 42 1 -0.000020292 -0.000030643 0.000026294 43 1 0.000036999 -0.000012456 -0.000009319 44 1 0.000003359 0.000019917 -0.000031218 45 1 -0.000007711 -0.000007575 0.000031297 46 1 -0.000007547 -0.000005372 0.000025741 47 1 0.000022814 0.000002288 0.000002012 48 1 0.000007733 0.000013362 -0.000028348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338844 RMS 0.000077399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340365 RMS 0.000050660 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= -1.35D-05 DEPred=-1.40D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-02 DXNew= 4.2426D-01 1.4186D-01 Trust test= 9.61D-01 RLast= 4.73D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00361 0.00415 0.00681 0.00703 0.00842 Eigenvalues --- 0.00986 0.01156 0.01275 0.01492 0.01691 Eigenvalues --- 0.01697 0.01698 0.01717 0.01794 0.01815 Eigenvalues --- 0.01984 0.02072 0.02076 0.02138 0.02145 Eigenvalues --- 0.02170 0.02181 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 --- 0.02561 0.02577 0.02868 0.03861 0.04783 Eigenvalues --- 0.04892 0.05203 0.05532 0.05616 0.05687 Eigenvalues --- 0.05845 0.06662 0.07486 0.09239 0.12782 Eigenvalues --- 0.14024 0.15931 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16031 0.16187 0.16861 Eigenvalues --- 0.17361 0.18950 0.19199 0.21806 0.22217 Eigenvalues --- 0.22495 0.22888 0.23304 0.23618 0.23734 Eigenvalues --- 0.24208 0.24519 0.24566 0.24835 0.24976 Eigenvalues --- 0.24999 0.25000 0.25000 0.25105 0.25551 Eigenvalues --- 0.26212 0.27504 0.28972 0.29330 0.29417 Eigenvalues --- 0.30162 0.31481 0.32591 0.33241 0.34344 Eigenvalues --- 0.34441 0.34456 0.34512 0.34750 0.34962 Eigenvalues --- 0.35308 0.35396 0.35408 0.35461 0.35485 Eigenvalues --- 0.35516 0.35606 0.35812 0.35823 0.35909 Eigenvalues --- 0.36039 0.39626 0.41049 0.41676 0.42379 Eigenvalues --- 0.42898 0.43014 0.44611 0.45387 0.46052 Eigenvalues --- 0.46697 0.46723 0.47330 0.47522 0.47635 Eigenvalues --- 0.47878 0.48130 0.48374 0.49301 0.51978 Eigenvalues --- 0.52860 0.53437 0.55388 0.56834 0.60311 Eigenvalues --- 0.62310 0.64779 1.26266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.89802600D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96558 0.15719 -0.01326 -0.09961 -0.02096 RFO-DIIS coefs: 0.01106 Iteration 1 RMS(Cart)= 0.00524258 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30289 0.00002 -0.00015 0.00023 0.00007 3.30296 R2 3.23369 0.00009 -0.00007 0.00045 0.00038 3.23407 R3 2.55314 0.00007 -0.00007 0.00029 0.00022 2.55335 R4 2.52985 -0.00014 0.00011 -0.00045 -0.00034 2.52952 R5 2.65235 0.00004 -0.00004 -0.00002 -0.00005 2.65230 R6 1.84506 0.00004 -0.00001 0.00006 0.00005 1.84511 R7 2.54969 0.00023 -0.00020 0.00049 0.00029 2.54999 R8 2.73564 -0.00003 0.00005 -0.00015 -0.00010 2.73554 R9 2.53479 -0.00005 0.00003 -0.00002 0.00001 2.53480 R10 2.45250 -0.00013 0.00006 -0.00036 -0.00030 2.45219 R11 2.60045 0.00002 -0.00012 0.00000 -0.00011 2.60033 R12 2.50001 -0.00005 0.00005 -0.00007 -0.00002 2.49999 R13 2.49977 0.00004 -0.00009 -0.00004 -0.00013 2.49965 R14 2.55562 -0.00001 -0.00006 -0.00011 -0.00017 2.55545 R15 2.19675 -0.00008 -0.00000 -0.00011 -0.00011 2.19664 R16 2.94750 0.00014 -0.00047 0.00086 0.00040 2.94790 R17 2.92107 -0.00000 -0.00016 0.00011 -0.00005 2.92102 R18 2.89756 0.00001 -0.00003 -0.00010 -0.00013 2.89743 R19 2.89025 0.00010 -0.00007 0.00022 0.00016 2.89041 R20 2.84283 0.00003 -0.00010 0.00015 0.00005 2.84288 R21 2.06843 0.00003 0.00006 0.00012 0.00018 2.06860 R22 2.06565 0.00001 0.00003 0.00002 0.00004 2.06570 R23 2.05982 0.00001 0.00000 0.00010 0.00010 2.05992 R24 2.63601 -0.00003 0.00006 -0.00019 -0.00013 2.63588 R25 2.63846 0.00001 -0.00009 -0.00002 -0.00011 2.63835 R26 2.06165 -0.00002 0.00003 -0.00011 -0.00008 2.06157 R27 2.06556 -0.00002 -0.00000 0.00001 0.00001 2.06557 R28 2.06560 -0.00000 0.00002 -0.00001 0.00001 2.06562 R29 2.61650 -0.00004 0.00005 -0.00014 -0.00009 2.61641 R30 2.62865 -0.00000 0.00004 -0.00004 0.00000 2.62865 R31 2.04882 0.00000 0.00000 0.00002 0.00003 2.04884 R32 2.59432 -0.00005 0.00007 -0.00013 -0.00006 2.59426 R33 2.77700 0.00004 -0.00005 0.00012 0.00007 2.77706 R34 2.62018 0.00006 -0.00007 0.00018 0.00011 2.62028 R35 2.04731 0.00001 -0.00002 0.00001 -0.00001 2.04730 R36 2.61862 0.00000 -0.00006 0.00005 -0.00001 2.61861 R37 2.04861 0.00001 -0.00003 0.00003 0.00000 2.04861 R38 2.04313 0.00004 -0.00003 0.00014 0.00012 2.04325 R39 2.04211 0.00002 -0.00004 0.00004 0.00000 2.04211 R40 2.65032 -0.00003 -0.00001 -0.00017 -0.00017 2.65015 R41 2.64930 0.00008 -0.00017 0.00016 -0.00001 2.64930 R42 2.04346 0.00004 -0.00005 0.00013 0.00008 2.04355 R43 2.61643 -0.00007 0.00006 -0.00017 -0.00011 2.61632 R44 2.05033 0.00003 -0.00001 0.00014 0.00013 2.05047 R45 2.61811 -0.00005 0.00008 -0.00012 -0.00003 2.61808 R46 2.04897 -0.00001 0.00004 -0.00000 0.00004 2.04901 R47 2.64951 0.00006 -0.00010 0.00008 -0.00002 2.64949 R48 2.04982 0.00002 -0.00002 0.00007 0.00006 2.04988 R49 2.64759 -0.00001 -0.00004 -0.00007 -0.00011 2.64748 R50 2.05000 0.00003 -0.00004 0.00011 0.00007 2.05007 R51 2.69993 0.00001 0.00006 0.00008 0.00014 2.70007 A1 1.56298 0.00003 -0.00007 0.00012 0.00005 1.56303 A2 1.87082 0.00009 -0.00037 0.00087 0.00049 1.87131 A3 2.09665 0.00008 -0.00009 0.00034 0.00025 2.09690 A4 1.91068 -0.00005 0.00009 -0.00034 -0.00025 1.91043 A5 2.27485 -0.00003 -0.00002 0.00004 0.00003 2.27487 A6 1.95608 0.00010 -0.00015 0.00052 0.00037 1.95646 A7 1.79235 0.00020 -0.00047 0.00120 0.00073 1.79308 A8 1.78999 0.00034 -0.00063 0.00171 0.00108 1.79107 A9 1.87341 0.00005 -0.00032 0.00087 0.00055 1.87396 A10 1.90491 0.00001 -0.00031 0.00051 0.00020 1.90511 A11 1.93168 0.00000 0.00010 0.00015 0.00025 1.93193 A12 1.91960 -0.00004 -0.00007 -0.00004 -0.00011 1.91949 A13 1.90803 -0.00000 0.00034 -0.00082 -0.00048 1.90755 A14 1.92553 -0.00001 0.00024 -0.00062 -0.00038 1.92515 A15 1.94053 0.00005 0.00009 -0.00008 0.00001 1.94054 A16 1.96866 -0.00003 -0.00034 0.00028 -0.00006 1.96859 A17 1.85573 -0.00001 0.00010 -0.00015 -0.00005 1.85568 A18 1.91943 0.00001 -0.00006 0.00022 0.00016 1.91959 A19 1.90217 0.00000 0.00016 0.00008 0.00024 1.90241 A20 1.87405 -0.00001 0.00007 -0.00038 -0.00031 1.87374 A21 1.94430 0.00003 -0.00020 0.00035 0.00015 1.94445 A22 1.89347 0.00001 0.00006 0.00020 0.00026 1.89373 A23 1.87824 -0.00002 0.00008 -0.00016 -0.00009 1.87815 A24 1.89468 -0.00002 -0.00003 -0.00028 -0.00030 1.89438 A25 1.94576 -0.00002 0.00013 -0.00036 -0.00023 1.94553 A26 1.90651 0.00002 -0.00004 0.00027 0.00023 1.90674 A27 2.14799 -0.00009 0.00006 -0.00039 -0.00033 2.14766 A28 2.10548 0.00006 -0.00006 0.00025 0.00018 2.10566 A29 2.02971 0.00003 -0.00000 0.00015 0.00014 2.02985 A30 1.92345 -0.00006 0.00008 -0.00076 -0.00068 1.92277 A31 1.93076 0.00003 0.00000 0.00014 0.00015 1.93091 A32 1.92050 0.00002 -0.00000 0.00020 0.00020 1.92069 A33 1.89996 0.00001 -0.00003 0.00017 0.00014 1.90010 A34 1.89672 0.00001 -0.00007 0.00018 0.00011 1.89683 A35 1.89174 -0.00002 0.00001 0.00008 0.00009 1.89183 A36 1.98271 -0.00007 0.00016 -0.00037 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0.00061 1.13656 D44 -0.96490 0.00003 -0.00036 0.00102 0.00066 -0.96424 D45 -0.95723 0.00000 0.00012 -0.00021 -0.00009 -0.95731 D46 -3.04106 -0.00002 0.00019 -0.00050 -0.00031 -3.04137 D47 1.14127 -0.00001 0.00017 -0.00043 -0.00025 1.14101 D48 -3.09010 0.00001 -0.00109 0.00037 -0.00072 -3.09082 D49 0.05709 0.00000 -0.00079 0.00009 -0.00071 0.05639 D50 1.13313 -0.00005 -0.00097 -0.00027 -0.00125 1.13188 D51 -2.00286 -0.00005 -0.00068 -0.00056 -0.00123 -2.00410 D52 -0.97996 0.00002 -0.00126 0.00070 -0.00056 -0.98051 D53 2.16724 0.00001 -0.00096 0.00042 -0.00054 2.16670 D54 1.12480 -0.00000 -0.00076 0.00093 0.00017 1.12497 D55 -0.97719 0.00000 -0.00078 0.00113 0.00034 -0.97685 D56 -3.06702 -0.00001 -0.00080 0.00081 0.00001 -3.06701 D57 -1.06841 -0.00000 -0.00035 0.00047 0.00013 -1.06828 D58 3.11279 0.00000 -0.00037 0.00067 0.00030 3.11309 D59 1.02296 -0.00001 -0.00038 0.00035 -0.00003 1.02293 D60 -3.11842 0.00001 -0.00049 0.00076 0.00026 -3.11816 D61 1.06278 0.00001 -0.00052 0.00095 0.00043 1.06322 D62 -1.02705 -0.00000 -0.00053 0.00063 0.00010 -1.02695 D63 1.93039 -0.00004 -0.00076 -0.00068 -0.00144 1.92896 D64 -1.23758 -0.00005 -0.00025 -0.00147 -0.00172 -1.23930 D65 -2.17569 0.00001 -0.00093 -0.00042 -0.00135 -2.17704 D66 0.93953 -0.00001 -0.00043 -0.00121 -0.00164 0.93789 D67 -0.10828 0.00001 -0.00073 -0.00041 -0.00115 -0.10943 D68 3.00694 -0.00001 -0.00023 -0.00120 -0.00143 3.00550 D69 0.00004 -0.00000 -0.00015 0.00017 0.00003 0.00007 D70 -3.14096 -0.00000 0.00010 -0.00009 0.00001 -3.14095 D71 3.13626 0.00000 -0.00043 0.00045 0.00001 3.13627 D72 -0.00474 0.00000 -0.00018 0.00018 -0.00000 -0.00474 D73 3.14037 -0.00000 -0.00002 -0.00022 -0.00024 3.14013 D74 0.00734 -0.00000 0.00005 -0.00029 -0.00024 0.00710 D75 0.00401 -0.00001 0.00026 -0.00049 -0.00023 0.00378 D76 -3.12902 -0.00001 0.00033 -0.00055 -0.00023 -3.12924 D77 -3.13899 0.00000 0.00024 -0.00008 0.00015 -3.13884 D78 0.00281 0.00000 0.00018 -0.00010 0.00007 0.00288 D79 0.00202 0.00000 -0.00001 0.00018 0.00017 0.00219 D80 -3.13936 0.00000 -0.00007 0.00016 0.00009 -3.13928 D81 -0.00069 0.00001 -0.00015 0.00043 0.00028 -0.00041 D82 -3.14101 0.00000 -0.00004 -0.00001 -0.00005 -3.14106 D83 3.13216 0.00001 -0.00022 0.00049 0.00027 3.13243 D84 -0.00816 0.00000 -0.00011 0.00005 -0.00006 -0.00822 D85 0.00225 -0.00001 0.00032 -0.00083 -0.00052 0.00173 D86 -3.13301 -0.00002 0.00029 -0.00103 -0.00074 -3.13376 D87 3.13799 0.00000 0.00001 0.00015 0.00016 3.13815 D88 0.00273 -0.00000 -0.00002 -0.00004 -0.00006 0.00266 D89 -3.03164 -0.00002 -0.00052 -0.00088 -0.00140 -3.03304 D90 0.11031 -0.00001 -0.00057 -0.00060 -0.00116 0.10914 D91 0.11603 -0.00003 -0.00020 -0.00191 -0.00211 0.11392 D92 -3.02521 -0.00002 -0.00024 -0.00162 -0.00187 -3.02708 D93 3.14141 0.00001 -0.00009 0.00032 0.00023 -3.14155 D94 0.00166 -0.00000 0.00013 -0.00025 -0.00012 0.00154 D95 -0.00040 0.00001 -0.00002 0.00034 0.00031 -0.00008 D96 -3.14015 -0.00000 0.00019 -0.00023 -0.00003 -3.14018 D97 3.14116 -0.00001 0.00016 -0.00061 -0.00045 3.14071 D98 -0.00229 -0.00000 -0.00006 -0.00004 -0.00010 -0.00239 D99 -0.00168 -0.00000 0.00006 -0.00018 -0.00013 -0.00181 D100 3.13805 0.00001 -0.00017 0.00039 0.00022 3.13827 D101 -3.13590 0.00000 -0.00005 0.00014 0.00009 -3.13581 D102 0.01409 -0.00000 -0.00005 0.00012 0.00007 0.01417 D103 0.00533 -0.00000 -0.00000 -0.00014 -0.00014 0.00519 D104 -3.12785 -0.00001 -0.00000 -0.00016 -0.00016 -3.12802 D105 3.13698 -0.00000 0.00003 -0.00017 -0.00013 3.13685 D106 -0.00263 -0.00000 0.00004 -0.00015 -0.00012 -0.00274 D107 -0.00426 0.00000 -0.00001 0.00011 0.00010 -0.00416 D108 3.13931 0.00000 -0.00001 0.00012 0.00012 3.13943 D109 -0.00280 0.00000 0.00001 0.00010 0.00011 -0.00269 D110 -3.14025 -0.00000 0.00002 -0.00000 0.00002 -3.14024 D111 3.13052 0.00000 0.00001 0.00011 0.00012 3.13064 D112 -0.00694 0.00000 0.00002 0.00002 0.00003 -0.00690 D113 0.00067 -0.00000 0.00002 -0.00003 -0.00001 0.00066 D114 -3.13963 0.00000 -0.00002 0.00001 -0.00000 -3.13963 D115 3.14025 -0.00000 0.00001 -0.00005 -0.00003 3.14022 D116 -0.00005 -0.00000 -0.00002 -0.00000 -0.00002 -0.00007 D117 -0.00088 0.00000 -0.00000 -0.00002 -0.00002 -0.00090 D118 -3.14071 -0.00000 0.00004 -0.00015 -0.00011 -3.14082 D119 3.13659 0.00000 -0.00001 0.00008 0.00007 3.13666 D120 -0.00323 -0.00000 0.00003 -0.00005 -0.00002 -0.00326 D121 0.00194 -0.00000 -0.00001 -0.00002 -0.00003 0.00191 D122 -3.14142 0.00000 -0.00005 0.00012 0.00007 -3.14136 D123 -3.14094 -0.00000 0.00002 -0.00006 -0.00004 -3.14098 D124 -0.00111 0.00000 -0.00002 0.00007 0.00006 -0.00106 Item Value Threshold Converged? Maximum Force 0.000340 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.023626 0.000006 NO RMS Displacement 0.005242 0.000004 NO Predicted change in Energy=-1.948762D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746461 -1.710765 2.572489 2 9 0 -3.561728 -1.098272 1.745408 3 9 0 -7.002000 -1.091872 -1.420977 4 8 0 -0.861981 0.269031 -1.262585 5 7 0 -2.115891 2.034768 0.714993 6 7 0 1.545857 -1.027345 0.238388 7 7 0 -1.808457 2.733292 -0.397848 8 7 0 -3.498050 3.731161 0.709353 9 7 0 8.634739 0.964343 -1.668919 10 6 0 -1.550501 -0.216384 -0.139986 11 6 0 -0.887289 -1.569306 0.264037 12 6 0 -1.418843 0.802106 1.015284 13 6 0 -3.028026 -0.455778 -0.472375 14 6 0 -0.803642 -2.522072 -0.929586 15 6 0 0.475458 -1.390576 0.875720 16 6 0 -3.961097 -0.881739 0.472893 17 6 0 -3.506977 -0.257721 -1.768765 18 6 0 2.646083 -0.973386 1.063049 19 6 0 -5.297578 -1.102428 0.186391 20 6 0 -4.839832 -0.466413 -2.107717 21 6 0 -3.125733 2.640000 1.357763 22 6 0 2.398394 -1.311914 2.370221 23 6 0 -5.714559 -0.885648 -1.118130 24 6 0 3.940037 -0.567678 0.496759 25 6 0 -2.667064 3.738938 -0.357458 26 6 0 5.123049 -0.614767 1.248413 27 6 0 4.000748 -0.119621 -0.830275 28 6 0 6.330676 -0.221362 0.697327 29 6 0 5.203755 0.275391 -1.392540 30 6 0 6.378067 0.227798 -0.629985 31 6 0 7.622341 0.633866 -1.203046 32 1 0 -1.533070 -2.012171 1.028964 33 1 0 -0.359309 1.029012 1.159544 34 1 0 -1.831551 0.407663 1.943900 35 1 0 -0.144528 -2.109430 -1.694723 36 1 0 -1.793495 -2.682247 -1.364668 37 1 0 -0.406734 -3.489111 -0.610030 38 1 0 -1.049121 1.225269 -1.325241 39 1 0 -2.798855 0.062165 -2.524893 40 1 0 -5.985397 -1.431459 0.956046 41 1 0 -5.199873 -0.309695 -3.118177 42 1 0 -3.544457 2.261539 2.279999 43 1 0 3.081067 -1.342715 3.207353 44 1 0 -2.684538 4.501056 -1.124460 45 1 0 5.107382 -0.969236 2.273821 46 1 0 3.086063 -0.085377 -1.411532 47 1 0 7.240684 -0.262541 1.286281 48 1 0 5.240914 0.622447 -2.419707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429414 0.000000 3 F 8.738962 4.675629 0.000000 4 O 4.605916 4.266870 6.291024 0.000000 5 N 5.066791 3.601130 6.181610 2.932735 0.000000 6 N 2.560102 5.325745 8.707670 3.119485 4.797091 7 N 5.924538 4.727408 6.530816 2.777800 1.349395 8 N 7.148546 4.939725 6.330689 4.777420 2.188183 9 N 9.347228 12.832218 15.773304 9.530805 11.063674 10 C 3.855740 2.894386 5.668003 1.403537 2.473528 11 C 2.831625 3.093373 6.360574 2.389706 3.834341 12 C 3.664417 2.955753 6.379198 2.404777 1.447586 13 C 5.009286 2.369852 4.134843 2.416926 2.905968 14 C 3.914788 4.097541 6.380171 2.811502 5.019106 15 C 1.747852 4.140129 7.827926 3.019169 4.298128 16 C 5.220794 1.351177 3.588592 3.733721 3.459683 17 C 6.248964 3.613715 3.609979 2.744028 3.655089 18 C 2.535883 6.246450 9.963430 4.388472 5.643273 19 C 6.526403 2.333179 2.342819 4.863636 4.499394 20 C 7.393200 4.108451 2.353249 4.132606 4.652252 21 C 5.949673 3.783522 6.055883 4.196701 1.341358 22 C 1.711397 5.996590 10.138492 5.130956 5.858228 23 C 7.486405 3.588836 1.338562 4.990157 4.983932 24 C 3.976711 7.623459 11.121181 5.182156 6.595044 25 C 7.066542 5.349867 6.577193 4.014703 2.087616 26 C 4.702012 8.712413 12.424577 6.550328 7.727019 27 C 4.970002 8.048785 11.061404 4.897353 6.666522 28 C 6.076019 9.986346 13.527943 7.471014 8.742707 29 C 6.287586 9.411024 12.282128 6.067131 7.817565 30 C 6.762311 10.305362 13.468236 7.267749 8.787572 31 C 8.187166 11.695174 14.727424 8.492371 10.023700 32 H 2.769400 2.337511 6.062868 3.302338 4.100728 33 H 3.274983 3.888967 7.435226 2.587848 2.072379 34 H 3.395440 2.302336 6.348586 3.352735 2.058769 35 H 4.377430 4.953201 6.937959 2.521618 5.183375 36 H 4.785014 3.912569 5.446190 3.096479 5.165187 37 H 3.823715 4.606321 7.064130 3.841446 5.932128 38 H 5.199683 4.597926 6.388668 0.976391 2.440459 39 H 6.457232 4.490441 4.496316 2.321142 3.854148 40 H 6.928839 2.570657 2.607497 5.836384 5.200568 41 H 8.348986 5.192286 2.596141 4.753468 5.449829 42 H 5.854633 3.402120 6.074307 4.869874 2.131073 43 H 2.447222 6.806156 11.097414 6.174601 6.680391 44 H 8.001619 6.352801 7.071722 4.609863 3.128822 45 H 4.433588 8.686158 12.661111 7.047891 7.976821 46 H 4.897759 7.428685 10.138153 3.966716 6.006450 47 H 6.776918 10.844416 14.521401 8.510726 9.651399 48 H 7.110977 9.889164 12.402633 6.221669 8.120565 6 7 8 9 10 6 N 0.000000 7 N 5.079233 0.000000 8 N 6.950264 2.253078 0.000000 9 N 7.606372 10.667950 12.669492 0.000000 10 C 3.223082 2.972141 4.483016 10.366816 0.000000 11 C 2.492906 4.449605 5.925312 10.041151 1.559962 12 C 3.569300 2.424504 3.605004 10.407006 1.545738 13 C 4.663934 3.415123 4.375826 11.809681 1.533255 14 C 3.019688 5.376918 7.003490 10.088842 2.549012 15 C 1.297645 4.883086 6.484491 8.865365 2.552429 16 C 5.513867 4.296567 4.642108 12.909317 2.574741 17 C 5.491094 3.702774 4.695990 12.203470 2.546061 18 C 1.376037 5.976338 7.746498 6.861665 4.430764 19 C 6.844044 5.218050 5.184146 14.206448 3.864217 20 C 6.826117 4.727684 5.230285 13.557421 3.841117 21 C 6.043689 2.196836 1.322757 12.258766 3.589365 22 C 2.313550 6.459373 7.934679 7.770971 4.805736 23 C 7.387412 5.373376 5.437603 14.478542 4.329441 24 C 2.451560 6.688939 8.593622 5.392354 5.538489 25 C 6.389146 1.322937 1.352288 11.711066 4.115651 26 C 3.739877 7.871814 9.669593 4.830774 6.828077 27 C 2.827100 6.486368 8.569185 4.832409 5.594839 28 C 4.873882 8.727822 10.593697 3.509091 7.925533 29 C 4.211564 7.496787 9.595922 3.510369 6.886996 30 C 5.067515 8.564494 10.564329 2.591226 7.956104 31 C 6.462277 9.695148 11.701009 1.162412 9.273298 32 H 3.327864 4.962967 6.078581 10.932637 2.142801 33 H 2.950726 2.725816 4.166051 9.428535 2.158409 34 H 4.046592 3.300434 3.917519 11.086279 2.193400 35 H 2.786616 5.282282 7.151097 9.301843 2.824463 36 H 4.057063 5.501184 6.952616 11.051618 2.763941 37 H 3.254645 6.381861 7.964253 10.134235 3.498555 38 H 3.775329 1.926339 4.051705 9.693469 1.932505 39 H 5.263010 3.555296 4.940723 11.501030 2.706244 40 H 7.576155 6.051860 5.735886 15.045886 4.727155 41 H 7.568779 5.306756 5.820198 13.968536 4.711289 42 H 6.395016 3.226005 2.151481 12.868935 3.996535 43 H 3.357244 7.315651 8.675771 7.742340 5.824493 44 H 7.093434 2.102492 2.148816 11.871428 4.950704 45 H 4.102540 8.287060 9.929489 5.632599 7.121844 46 H 2.445767 5.738360 7.900294 5.652961 4.809545 47 H 5.840725 9.679786 11.471831 3.490250 8.906251 48 H 4.841563 7.631331 9.789005 3.492652 7.212773 11 12 13 14 15 11 C 0.000000 12 C 2.543721 0.000000 13 C 2.522895 2.526830 0.000000 14 C 1.529541 3.900148 3.070261 0.000000 15 C 1.504387 2.900984 3.868541 2.485057 0.000000 16 C 3.156685 3.097189 1.394846 3.824548 4.483771 17 C 3.565852 3.637920 1.396154 3.624849 4.912886 18 C 3.671276 4.436021 5.900929 4.274298 2.218278 19 C 4.435611 4.399874 2.450100 4.843166 5.821180 20 C 4.739639 4.802649 2.440716 4.680231 6.165004 21 C 4.891332 2.531526 3.597609 6.105003 5.426462 22 C 3.911263 4.569052 6.185415 4.754602 2.436679 23 C 5.067574 5.084599 2.796292 5.179821 6.522783 24 C 4.935635 5.555427 7.036025 5.325092 3.581072 25 C 5.633055 3.473825 4.211786 6.557433 6.140691 26 C 6.164764 6.697629 8.332252 6.595996 4.726615 27 C 5.214596 5.798933 7.045904 5.372503 4.117452 28 C 7.355523 7.823274 9.434429 7.670632 5.973480 29 C 6.576320 7.066389 8.315259 6.642962 5.502476 30 C 7.537523 7.989276 9.432216 7.696004 6.302942 31 C 8.911796 9.310870 10.730868 9.001773 7.713467 32 H 1.094658 2.816627 2.628930 2.151275 2.108091 33 H 2.798562 1.093119 3.462631 4.143922 2.575227 34 H 2.760793 1.090065 2.831160 4.230469 3.113995 35 H 2.163369 4.176728 3.541647 1.090934 2.740130 36 H 2.170835 4.236184 2.697669 1.093052 3.440335 37 H 2.163464 4.698995 4.011388 1.093077 2.718375 38 H 3.218950 2.407035 2.733014 3.776157 3.743155 39 H 3.754185 3.871020 2.129228 3.633753 4.939205 40 H 5.146706 5.083870 3.426132 5.621000 6.461483 41 H 5.623554 5.711198 3.426153 5.386222 7.023453 42 H 5.079372 2.871879 3.902061 6.379377 5.609783 43 H 4.945938 5.445605 7.186659 5.796215 3.496856 44 H 6.481305 4.456761 5.011327 7.273244 6.978368 45 H 6.351016 6.878458 8.601750 6.900241 4.856639 46 H 4.560384 5.193384 6.196878 4.615144 3.708143 47 H 8.295575 8.728936 10.420011 8.644462 6.870903 48 H 7.039967 7.495586 8.563297 6.974605 6.133651 16 17 18 19 20 16 C 0.000000 17 C 2.370791 0.000000 18 C 6.634118 6.811131 0.000000 19 C 1.384546 2.782519 7.992930 0.000000 20 C 2.757574 1.391022 8.145533 2.424247 0.000000 21 C 3.726053 4.279872 6.815958 4.482721 4.959585 22 C 6.650416 7.288068 1.372825 8.002561 8.553287 23 C 2.367699 2.385589 8.640925 1.386594 1.385708 24 C 7.907409 7.790166 1.469557 9.258283 9.158583 25 C 4.869770 4.320940 7.242471 5.536623 5.046712 26 C 9.121098 9.149219 2.509647 10.485951 10.514021 27 C 8.103705 7.567415 2.479658 9.405231 8.939126 28 C 10.315380 10.142107 3.778295 11.672772 11.519920 29 C 9.424081 8.735137 3.759129 10.708380 10.096306 30 C 10.456850 9.962261 4.270469 11.779501 11.336087 31 C 11.801774 11.179298 5.699262 13.109903 12.543317 32 H 2.735399 3.847297 4.306455 3.963468 4.812776 33 H 4.134651 4.487593 3.612657 5.465946 5.743377 34 H 2.891606 4.127186 4.767852 4.169239 5.121461 35 H 4.557629 3.839319 4.084534 5.577325 4.991588 36 H 3.364069 2.996271 5.340775 4.144901 3.839559 37 H 4.539230 4.625587 4.295085 5.500082 5.570649 38 H 4.019001 2.904656 4.918592 5.074701 4.224163 39 H 3.350892 1.084201 6.602503 3.866645 2.149190 40 H 2.152538 3.865853 8.644289 1.083386 3.410319 41 H 3.841560 2.165528 8.915277 3.399726 1.084075 42 H 3.649578 4.768707 7.090028 4.332771 5.326516 43 H 7.568477 8.327141 2.218931 8.909861 9.579066 44 H 5.758092 4.872114 7.947971 6.320233 5.503439 45 H 9.245989 9.542324 2.742987 10.613119 10.881075 46 H 7.338100 6.604960 2.665651 8.594951 7.965530 47 H 11.248329 11.173430 4.654620 12.614403 12.549887 48 H 9.762516 8.816123 4.627031 10.992122 10.144181 21 22 23 24 25 21 C 0.000000 22 C 6.867218 0.000000 23 C 5.026158 8.841397 0.000000 24 C 7.807409 2.537796 9.793885 0.000000 25 C 2.088067 7.655731 5.590407 7.932869 0.000000 26 C 8.868364 3.027905 11.096290 1.402398 9.067494 27 C 7.949198 3.772568 9.749710 1.401948 7.718274 28 C 9.901881 4.410297 12.199379 2.423905 9.887157 29 C 9.084929 4.954589 10.983301 2.424294 8.661256 30 C 10.004603 5.216295 12.153586 2.801129 9.706532 31 C 11.229578 6.621474 13.423451 4.229942 10.780926 32 H 4.928223 4.212569 4.833624 5.685481 6.023567 33 H 3.207441 3.814524 6.126372 4.633904 3.869203 34 H 2.646090 4.585972 5.111402 6.029655 4.134214 35 H 6.384539 4.860685 5.731958 4.885004 6.508063 36 H 6.124770 5.779199 4.320103 6.388247 6.558141 37 H 6.987930 4.635820 5.933733 5.352959 7.577439 38 H 3.675907 5.655006 5.124957 5.605893 3.142114 39 H 4.671948 7.270601 3.373227 7.412135 4.270106 40 H 4.991576 8.503067 2.161821 9.973530 6.282486 41 H 5.747764 9.426591 2.144017 9.832205 5.516169 42 H 1.081241 6.935070 5.114823 8.197686 3.147810 43 H 7.603116 1.080639 9.812326 2.947174 8.460029 44 H 3.133626 8.475825 6.180425 8.497376 1.081398 45 H 9.036036 2.732277 11.341373 2.163769 9.462164 46 H 7.326874 4.034716 8.841802 2.145567 6.988199 47 H 10.765336 5.071871 13.191201 3.407452 10.810975 48 H 9.398967 5.896191 11.135118 3.407998 8.746514 26 27 28 29 30 26 C 0.000000 27 C 2.413643 0.000000 28 C 1.384495 2.787917 0.000000 29 C 2.788105 1.385426 2.425749 0.000000 30 C 2.411092 2.410905 1.402050 1.400987 0.000000 31 C 3.716880 3.717881 2.451781 2.452340 1.428814 32 H 6.804764 6.136909 8.071894 7.515413 8.387828 33 H 5.724173 4.928370 6.821508 6.166746 7.016878 34 H 7.063677 6.479953 8.280795 7.787482 8.605525 35 H 6.216385 4.678667 7.156464 5.863687 7.010032 36 H 7.677321 6.358135 8.735556 7.596704 8.705317 37 H 6.503397 5.552284 7.601319 6.801572 7.736235 38 H 6.935785 5.249275 7.787485 6.324971 7.526051 39 H 8.800719 7.009949 9.685630 8.085139 9.371980 40 H 11.142264 10.229122 12.378082 11.559685 12.574731 41 H 11.212622 9.482723 12.145757 10.561990 11.854480 42 H 9.190374 8.501402 10.304751 9.693480 10.538529 43 H 2.921823 4.317894 4.256481 5.318185 5.297347 44 H 9.631230 8.132050 10.338966 8.952836 10.031751 45 H 1.085060 3.403219 2.130985 3.873060 3.388159 46 H 3.391884 1.084288 3.872117 2.148287 3.397968 47 H 2.147061 3.872650 1.084748 3.408010 2.157919 48 H 3.872944 2.148249 3.408150 1.084850 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.787999 0.000000 33 H 8.333349 3.262446 0.000000 34 H 9.966470 2.604188 1.780108 0.000000 35 H 8.251769 3.058754 4.247680 4.735122 0.000000 36 H 9.984023 2.499260 4.711898 4.527208 1.776555 37 H 9.045256 2.477153 4.852532 4.872116 1.774494 38 H 8.692465 4.032059 2.586216 3.459473 3.474913 39 H 10.520241 4.305227 4.523412 4.585319 3.528521 40 H 13.931898 4.490630 6.143956 4.648942 6.449959 41 H 12.998739 5.791601 6.597128 6.122484 5.551736 42 H 11.810093 4.886242 3.594400 2.546343 6.816400 43 H 6.631868 5.146242 4.653471 5.366000 5.917995 44 H 11.008773 6.955950 4.762191 5.186356 7.104602 45 H 4.580782 6.836153 5.926155 7.081914 6.680715 46 H 4.597673 5.568208 4.441045 5.973687 3.822788 47 H 2.673193 8.950205 7.709997 9.120696 8.175497 48 H 2.674245 8.044961 6.658741 8.313060 6.082084 36 37 38 39 40 36 H 0.000000 37 H 1.773025 0.000000 38 H 3.977980 4.811399 0.000000 39 H 3.144625 4.690470 2.419410 0.000000 40 H 4.951992 6.148822 6.052214 4.949939 0.000000 41 H 4.506351 6.274844 4.774880 2.501030 4.298220 42 H 6.386743 7.160137 4.505365 5.336680 4.620528 43 H 6.816090 5.598587 6.648112 8.331015 9.342217 44 H 7.242341 8.324410 3.666836 4.655968 7.100628 45 H 7.987185 6.713557 7.461342 9.305914 11.180337 46 H 5.527750 4.942412 4.338777 5.991127 9.471470 47 H 9.721055 8.514091 8.817851 10.743502 13.281741 48 H 7.843279 7.216354 6.412940 8.059955 11.901441 41 42 43 44 45 41 H 0.000000 42 H 6.204189 0.000000 43 H 10.471553 7.599224 0.000000 44 H 5.783178 4.164762 9.282051 0.000000 45 H 11.651101 9.235381 2.262062 10.108730 0.000000 46 H 8.462841 7.943501 4.786964 7.376829 4.295203 47 H 13.197308 11.121049 4.707410 11.270029 2.454716 48 H 10.505560 10.097357 6.339606 8.918187 4.957871 46 47 48 46 H 0.000000 47 H 4.956860 0.000000 48 H 2.482099 4.303095 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759404 0.0626593 0.0597088 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.0853015658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000310 -0.000268 0.000854 Rot= 1.000000 0.000044 -0.000021 0.000019 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 972. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1327 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 972. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2427 765. Error on total polarization charges = 0.00853 SCF Done: E(RPBE1PBE) = -1793.74681115 A.U. after 8 cycles NFock= 8 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 0.000027958 -0.000006749 0.000015160 2 9 -0.000043989 -0.000004240 0.000005238 3 9 0.000011922 -0.000000334 -0.000000213 4 8 0.000061900 -0.000033594 0.000034329 5 7 -0.000058902 0.000008169 -0.000144775 6 7 -0.000033601 0.000036597 -0.000035421 7 7 0.000074790 -0.000019340 -0.000041075 8 7 -0.000050361 0.000039050 0.000066524 9 7 0.000050490 0.000020383 -0.000008054 10 6 -0.000036241 0.000063214 -0.000015011 11 6 0.000010375 -0.000068824 0.000036554 12 6 0.000060791 0.000035098 0.000041334 13 6 0.000002793 -0.000014006 -0.000026476 14 6 0.000001153 -0.000011019 -0.000024096 15 6 -0.000023796 -0.000026587 0.000009216 16 6 -0.000055647 -0.000014106 0.000010794 17 6 -0.000031938 0.000006011 -0.000030545 18 6 0.000018014 -0.000040471 0.000032431 19 6 0.000049323 -0.000003816 0.000056464 20 6 0.000016706 0.000014779 -0.000010027 21 6 0.000002994 0.000048236 0.000066222 22 6 -0.000004171 0.000012151 -0.000020932 23 6 -0.000019895 0.000009182 -0.000018303 24 6 0.000002690 -0.000011181 0.000037620 25 6 0.000006889 -0.000100167 0.000053167 26 6 0.000035723 -0.000007088 0.000057816 27 6 0.000034776 0.000033811 -0.000116661 28 6 0.000024066 -0.000024155 0.000071934 29 6 -0.000045318 0.000011210 -0.000057425 30 6 0.000016198 0.000016497 -0.000018382 31 6 -0.000113920 -0.000037245 0.000016867 32 1 0.000050217 0.000032811 -0.000039340 33 1 -0.000011454 0.000019474 0.000025715 34 1 -0.000004328 0.000008123 -0.000033730 35 1 0.000001580 -0.000009942 -0.000016624 36 1 0.000012277 0.000007976 0.000005820 37 1 -0.000013350 0.000013121 -0.000000110 38 1 -0.000035025 0.000009365 0.000033834 39 1 -0.000012507 -0.000000301 -0.000005378 40 1 -0.000012680 -0.000005913 0.000007076 41 1 -0.000005896 0.000002981 -0.000015946 42 1 0.000001710 -0.000002120 -0.000014175 43 1 0.000011242 -0.000008709 0.000008507 44 1 0.000006984 -0.000017768 0.000005529 45 1 0.000008039 0.000013760 -0.000009672 46 1 0.000033812 0.000009122 0.000000234 47 1 -0.000006600 -0.000008079 0.000018689 48 1 -0.000015791 0.000004632 -0.000014705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144775 RMS 0.000035192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117693 RMS 0.000027342 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= -1.52D-06 DEPred=-1.95D-06 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 4.2426D-01 4.8894D-02 Trust test= 7.78D-01 RLast= 1.63D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 0 -1 0 Eigenvalues --- 0.00365 0.00451 0.00532 0.00684 0.00783 Eigenvalues --- 0.00983 0.01150 0.01275 0.01498 0.01673 Eigenvalues --- 0.01697 0.01700 0.01715 0.01793 0.01842 Eigenvalues --- 0.01983 0.02074 0.02076 0.02138 0.02145 Eigenvalues --- 0.02170 0.02181 0.02182 0.02184 0.02192 Eigenvalues --- 0.02212 0.02218 0.02234 0.02243 0.02269 Eigenvalues --- 0.02272 0.02282 0.02388 0.02491 0.02513 Eigenvalues --- 0.02560 0.02578 0.02877 0.03865 0.04845 Eigenvalues --- 0.04890 0.05361 0.05582 0.05633 0.05709 Eigenvalues --- 0.05836 0.06660 0.07468 0.09284 0.12779 Eigenvalues --- 0.14005 0.15918 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16016 0.16080 0.16273 0.16835 Eigenvalues --- 0.17369 0.18831 0.19212 0.21810 0.22194 Eigenvalues --- 0.22452 0.22939 0.23277 0.23630 0.23992 Eigenvalues --- 0.24166 0.24473 0.24699 0.24939 0.24991 Eigenvalues --- 0.25000 0.25000 0.25095 0.25241 0.26013 Eigenvalues --- 0.27156 0.27618 0.28888 0.29415 0.30044 Eigenvalues --- 0.30235 0.31982 0.33164 0.33550 0.34434 Eigenvalues --- 0.34442 0.34487 0.34633 0.34790 0.35104 Eigenvalues --- 0.35307 0.35396 0.35407 0.35477 0.35484 Eigenvalues --- 0.35551 0.35631 0.35807 0.35859 0.35988 Eigenvalues --- 0.36174 0.39790 0.41252 0.41709 0.42360 Eigenvalues --- 0.42949 0.43058 0.44954 0.45727 0.46385 Eigenvalues --- 0.46701 0.46767 0.47412 0.47619 0.47737 Eigenvalues --- 0.47888 0.48177 0.48766 0.50278 0.52445 Eigenvalues --- 0.52889 0.53417 0.55609 0.56753 0.60302 Eigenvalues --- 0.62694 0.65384 1.26585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.26179670D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52429 -0.03504 -0.21625 -0.12111 -0.03485 RFO-DIIS coefs: -0.05052 -0.06652 Iteration 1 RMS(Cart)= 0.00328664 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30296 0.00002 -0.00040 0.00030 -0.00011 3.30285 R2 3.23407 -0.00001 0.00012 -0.00005 0.00007 3.23414 R3 2.55335 -0.00001 -0.00008 0.00006 -0.00002 2.55333 R4 2.52952 -0.00001 0.00009 -0.00012 -0.00003 2.52949 R5 2.65230 -0.00005 0.00017 -0.00020 -0.00003 2.65227 R6 1.84511 0.00001 0.00009 -0.00002 0.00006 1.84517 R7 2.54999 -0.00005 0.00006 -0.00007 -0.00001 2.54997 R8 2.73554 -0.00002 0.00025 -0.00024 0.00001 2.73555 R9 2.53480 0.00005 -0.00013 0.00015 0.00002 2.53482 R10 2.45219 0.00004 -0.00000 0.00001 0.00001 2.45220 R11 2.60033 0.00005 -0.00023 0.00023 0.00000 2.60033 R12 2.49999 -0.00001 0.00003 -0.00005 -0.00002 2.49997 R13 2.49965 -0.00004 0.00003 -0.00010 -0.00007 2.49958 R14 2.55545 0.00005 -0.00022 0.00020 -0.00002 2.55544 R15 2.19664 0.00005 -0.00008 0.00007 -0.00001 2.19663 R16 2.94790 0.00007 -0.00028 0.00047 0.00018 2.94808 R17 2.92102 0.00002 -0.00009 0.00007 -0.00003 2.92099 R18 2.89743 0.00011 -0.00037 0.00058 0.00021 2.89764 R19 2.89041 0.00002 -0.00015 0.00024 0.00009 2.89050 R20 2.84288 0.00002 0.00002 0.00005 0.00007 2.84295 R21 2.06860 -0.00007 0.00018 -0.00027 -0.00009 2.06852 R22 2.06570 -0.00000 0.00002 -0.00001 0.00002 2.06571 R23 2.05992 -0.00003 0.00014 -0.00016 -0.00002 2.05990 R24 2.63588 0.00009 -0.00002 0.00019 0.00017 2.63604 R25 2.63835 0.00006 -0.00028 0.00028 -0.00000 2.63835 R26 2.06157 0.00001 -0.00007 0.00006 -0.00002 2.06155 R27 2.06557 -0.00002 0.00009 -0.00011 -0.00002 2.06555 R28 2.06562 -0.00002 0.00005 -0.00007 -0.00002 2.06559 R29 2.61641 -0.00003 0.00004 -0.00010 -0.00007 2.61635 R30 2.62865 -0.00001 0.00012 -0.00009 0.00003 2.62868 R31 2.04884 -0.00000 0.00002 -0.00002 0.00000 2.04884 R32 2.59426 -0.00001 0.00008 -0.00008 -0.00001 2.59425 R33 2.77706 0.00003 -0.00003 0.00012 0.00009 2.77715 R34 2.62028 0.00003 -0.00005 0.00012 0.00007 2.62035 R35 2.04730 0.00001 -0.00004 0.00007 0.00002 2.04733 R36 2.61861 0.00001 -0.00013 0.00008 -0.00005 2.61856 R37 2.04861 0.00002 -0.00007 0.00009 0.00002 2.04863 R38 2.04325 -0.00002 0.00005 -0.00005 0.00000 2.04325 R39 2.04211 0.00001 -0.00006 0.00008 0.00002 2.04213 R40 2.65015 0.00004 -0.00011 0.00014 0.00003 2.65018 R41 2.64930 0.00012 -0.00030 0.00045 0.00015 2.64944 R42 2.04355 -0.00001 0.00003 -0.00004 -0.00001 2.04354 R43 2.61632 -0.00004 0.00002 -0.00011 -0.00010 2.61622 R44 2.05047 -0.00001 0.00008 -0.00006 0.00002 2.05049 R45 2.61808 -0.00005 0.00015 -0.00021 -0.00006 2.61801 R46 2.04901 -0.00003 0.00008 -0.00013 -0.00005 2.04896 R47 2.64949 0.00008 -0.00018 0.00029 0.00011 2.64960 R48 2.04988 0.00001 -0.00000 0.00003 0.00003 2.04990 R49 2.64748 0.00004 -0.00015 0.00016 0.00001 2.64749 R50 2.05007 0.00001 -0.00002 0.00007 0.00005 2.05011 R51 2.70007 -0.00006 0.00020 -0.00026 -0.00005 2.70001 A1 1.56303 0.00001 0.00003 0.00003 0.00006 1.56309 A2 1.87131 -0.00008 -0.00009 -0.00044 -0.00053 1.87078 A3 2.09690 -0.00002 0.00034 -0.00028 0.00006 2.09696 A4 1.91043 0.00006 -0.00023 0.00040 0.00016 1.91059 A5 2.27487 -0.00004 -0.00006 -0.00011 -0.00016 2.27471 A6 1.95646 -0.00001 0.00004 0.00002 0.00006 1.95652 A7 1.79308 -0.00009 0.00026 -0.00042 -0.00016 1.79292 A8 1.79107 -0.00006 0.00015 -0.00011 0.00004 1.79110 A9 1.87396 -0.00002 -0.00009 -0.00012 -0.00021 1.87375 A10 1.90511 -0.00003 0.00004 -0.00056 -0.00052 1.90459 A11 1.93193 0.00001 0.00016 -0.00006 0.00010 1.93203 A12 1.91949 0.00003 0.00045 -0.00010 0.00035 1.91983 A13 1.90755 0.00001 -0.00031 0.00052 0.00021 1.90776 A14 1.92515 0.00000 -0.00023 0.00031 0.00008 1.92522 A15 1.94054 -0.00001 -0.00036 0.00030 -0.00006 1.94047 A16 1.96859 0.00002 0.00014 -0.00007 0.00007 1.96866 A17 1.85568 -0.00000 0.00031 -0.00027 0.00003 1.85571 A18 1.91959 -0.00001 0.00012 -0.00005 0.00007 1.91967 A19 1.90241 0.00001 -0.00015 0.00017 0.00002 1.90243 A20 1.87374 -0.00000 -0.00005 -0.00009 -0.00014 1.87360 A21 1.94445 -0.00005 0.00022 -0.00045 -0.00023 1.94422 A22 1.89373 0.00000 0.00025 -0.00018 0.00007 1.89380 A23 1.87815 0.00001 -0.00026 0.00015 -0.00011 1.87804 A24 1.89438 0.00002 -0.00012 0.00021 0.00009 1.89446 A25 1.94553 0.00002 -0.00014 0.00022 0.00007 1.94560 A26 1.90674 -0.00001 0.00006 0.00005 0.00012 1.90686 A27 2.14766 0.00006 -0.00041 0.00041 -0.00000 2.14765 A28 2.10566 -0.00003 0.00022 -0.00020 0.00002 2.10569 A29 2.02985 -0.00003 0.00019 -0.00020 -0.00002 2.02984 A30 1.92277 0.00003 -0.00025 0.00026 0.00001 1.92279 A31 1.93091 -0.00001 -0.00005 -0.00000 -0.00005 1.93086 A32 1.92069 -0.00001 0.00011 -0.00012 -0.00000 1.92069 A33 1.90010 -0.00001 0.00002 -0.00002 0.00000 1.90011 A34 1.89683 -0.00000 0.00007 -0.00003 0.00004 1.89688 A35 1.89183 0.00000 0.00010 -0.00010 -0.00000 1.89183 A36 1.98250 -0.00001 0.00005 -0.00011 -0.00005 1.98245 A37 2.10994 0.00002 0.00006 0.00008 0.00013 2.11008 A38 2.19047 -0.00001 -0.00010 0.00002 -0.00008 2.19039 A39 2.08226 0.00005 -0.00015 0.00027 0.00012 2.08238 A40 2.04277 -0.00006 0.00030 -0.00037 -0.00008 2.04270 A41 2.15815 0.00001 -0.00015 0.00010 -0.00004 2.15811 A42 2.13374 0.00002 -0.00009 0.00012 0.00003 2.13378 A43 2.05485 0.00000 0.00006 -0.00005 0.00000 2.05485 A44 2.09456 -0.00002 0.00004 -0.00007 -0.00004 2.09453 A45 2.00062 -0.00000 -0.00002 0.00001 -0.00001 2.00061 A46 2.07591 0.00006 -0.00022 0.00032 0.00011 2.07601 A47 2.20664 -0.00006 0.00024 -0.00033 -0.00010 2.20655 A48 2.04884 0.00000 0.00001 0.00001 0.00003 2.04887 A49 2.11092 0.00000 -0.00001 0.00005 0.00004 2.11096 A50 2.12342 -0.00001 -0.00001 -0.00006 -0.00006 2.12336 A51 2.06716 -0.00001 -0.00000 -0.00002 -0.00002 2.06713 A52 2.12194 0.00000 -0.00005 0.00006 0.00001 2.12196 A53 2.09408 0.00000 0.00005 -0.00004 0.00001 2.09409 A54 1.92753 -0.00001 0.00007 -0.00020 -0.00013 1.92740 A55 2.14402 0.00000 0.00021 -0.00004 0.00018 2.14419 A56 2.21161 0.00000 -0.00028 0.00024 -0.00005 2.21156 A57 1.92214 0.00001 -0.00010 0.00005 -0.00006 1.92208 A58 2.10782 -0.00001 0.00003 0.00003 0.00005 2.10787 A59 2.25321 -0.00001 0.00008 -0.00007 0.00001 2.25322 A60 2.06918 -0.00000 -0.00009 0.00005 -0.00004 2.06914 A61 2.08539 -0.00001 0.00005 -0.00003 0.00002 2.08541 A62 2.12861 0.00001 0.00003 -0.00001 0.00002 2.12864 A63 2.12581 -0.00007 0.00033 -0.00045 -0.00012 2.12569 A64 2.08417 0.00005 -0.00019 0.00027 0.00008 2.08425 A65 2.07321 0.00002 -0.00015 0.00018 0.00004 2.07324 A66 2.00263 0.00009 -0.00024 0.00033 0.00008 2.00271 A67 2.12299 -0.00006 0.00018 -0.00030 -0.00011 2.12288 A68 2.15755 -0.00003 0.00006 -0.00003 0.00003 2.15758 A69 2.10938 -0.00002 0.00008 -0.00011 -0.00003 2.10934 A70 2.10053 0.00002 -0.00005 0.00011 0.00006 2.10059 A71 2.07325 -0.00000 -0.00003 0.00000 -0.00003 2.07322 A72 2.10934 0.00000 -0.00001 -0.00001 -0.00002 2.10932 A73 2.07258 0.00002 -0.00011 0.00015 0.00003 2.07261 A74 2.10127 -0.00002 0.00012 -0.00014 -0.00002 2.10125 A75 2.09132 -0.00002 0.00017 -0.00017 -0.00000 2.09132 A76 2.09999 -0.00001 0.00008 -0.00012 -0.00004 2.09996 A77 2.09186 0.00003 -0.00026 0.00030 0.00004 2.09190 A78 2.09122 -0.00004 0.00024 -0.00027 -0.00003 2.09119 A79 2.10043 0.00000 -0.00003 0.00000 -0.00003 2.10040 A80 2.09153 0.00004 -0.00021 0.00027 0.00006 2.09159 A81 2.09190 0.00006 -0.00034 0.00039 0.00005 2.09194 A82 2.09460 -0.00002 0.00017 -0.00017 -0.00000 2.09460 A83 2.09669 -0.00004 0.00017 -0.00022 -0.00004 2.09665 A84 3.14131 -0.00003 0.00014 -0.00163 -0.00149 3.13983 A85 3.14138 -0.00001 0.00011 -0.00068 -0.00057 3.14081 D1 0.00648 0.00000 -0.00003 0.00014 0.00012 0.00659 D2 3.12439 -0.00000 0.00046 -0.00032 0.00014 3.12453 D3 -0.00437 -0.00001 0.00022 -0.00044 -0.00023 -0.00459 D4 3.13171 0.00000 0.00023 0.00010 0.00033 3.13204 D5 -2.80052 -0.00001 -0.00316 0.00109 -0.00208 -2.80260 D6 -0.72035 0.00000 -0.00266 0.00059 -0.00207 -0.72242 D7 1.40180 -0.00001 -0.00282 0.00056 -0.00226 1.39955 D8 3.10038 -0.00000 0.00060 0.00033 0.00093 3.10131 D9 0.00164 -0.00001 -0.00043 0.00008 -0.00035 0.00130 D10 -0.99381 0.00001 0.00246 0.00055 0.00300 -0.99081 D11 1.09063 0.00001 0.00260 0.00042 0.00301 1.09364 D12 -3.13140 0.00001 0.00267 0.00047 0.00313 -3.12827 D13 2.09476 0.00003 0.00373 0.00086 0.00459 2.09935 D14 -2.10398 0.00003 0.00387 0.00073 0.00460 -2.09938 D15 -0.04282 0.00003 0.00394 0.00078 0.00472 -0.03811 D16 -0.00692 0.00001 0.00052 -0.00035 0.00017 -0.00675 D17 -3.14056 0.00000 0.00017 -0.00002 0.00015 -3.14041 D18 -3.09989 -0.00001 -0.00066 -0.00062 -0.00128 -3.10118 D19 0.04965 -0.00001 -0.00101 -0.00030 -0.00130 0.04835 D20 -0.00663 0.00000 -0.00017 0.00020 0.00003 -0.00660 D21 -3.12326 0.00001 -0.00069 0.00069 0.00000 -3.12325 D22 0.00320 -0.00001 0.00035 -0.00056 -0.00021 0.00298 D23 -3.13364 -0.00001 -0.00011 -0.00015 -0.00026 -3.13390 D24 0.00416 0.00002 0.00022 0.00020 0.00043 0.00459 D25 3.14063 0.00001 0.00010 0.00013 0.00023 3.14086 D26 0.00877 0.00000 -0.00035 0.00043 0.00008 0.00885 D27 -3.14116 0.00001 0.00002 0.00009 0.00011 -3.14105 D28 -0.00816 -0.00001 0.00007 -0.00040 -0.00033 -0.00849 D29 3.13867 -0.00000 0.00020 -0.00032 -0.00013 3.13854 D30 -0.91386 -0.00002 -0.00122 -0.00034 -0.00156 -0.91543 D31 1.25185 -0.00003 -0.00123 -0.00023 -0.00146 1.25038 D32 -2.98227 -0.00002 -0.00103 -0.00055 -0.00157 -2.98384 D33 -2.98479 0.00001 -0.00146 0.00046 -0.00100 -2.98579 D34 -0.81908 0.00001 -0.00148 0.00057 -0.00091 -0.81998 D35 1.22999 0.00001 -0.00127 0.00026 -0.00102 1.22898 D36 1.18257 -0.00002 -0.00126 -0.00019 -0.00145 1.18112 D37 -2.93491 -0.00002 -0.00127 -0.00008 -0.00135 -2.93626 D38 -0.88584 -0.00001 -0.00107 -0.00039 -0.00146 -0.88730 D39 1.16894 0.00001 0.00058 -0.00001 0.00057 1.16952 D40 -0.91511 0.00002 0.00022 0.00035 0.00057 -0.91454 D41 -3.01592 0.00000 0.00031 0.00001 0.00032 -3.01559 D42 -3.06257 -0.00002 0.00076 -0.00055 0.00021 -3.06236 D43 1.13656 -0.00001 0.00040 -0.00019 0.00021 1.13677 D44 -0.96424 -0.00003 0.00049 -0.00052 -0.00004 -0.96428 D45 -0.95731 0.00002 0.00051 0.00023 0.00074 -0.95657 D46 -3.04137 0.00002 0.00015 0.00059 0.00074 -3.04063 D47 1.14101 0.00001 0.00024 0.00025 0.00049 1.14150 D48 -3.09082 0.00001 -0.00035 0.00062 0.00028 -3.09055 D49 0.05639 0.00001 0.00012 -0.00017 -0.00005 0.05634 D50 1.13188 0.00003 -0.00014 0.00048 0.00035 1.13223 D51 -2.00410 0.00002 0.00033 -0.00031 0.00002 -2.00408 D52 -0.98051 -0.00002 -0.00034 0.00008 -0.00026 -0.98078 D53 2.16670 -0.00003 0.00012 -0.00071 -0.00059 2.16610 D54 1.12497 0.00001 0.00021 0.00041 0.00062 1.12559 D55 -0.97685 0.00000 0.00038 0.00026 0.00064 -0.97620 D56 -3.06701 0.00001 0.00022 0.00046 0.00068 -3.06633 D57 -1.06828 -0.00000 0.00021 0.00032 0.00052 -1.06776 D58 3.11309 -0.00001 0.00037 0.00017 0.00055 3.11364 D59 1.02293 0.00000 0.00021 0.00038 0.00059 1.02352 D60 -3.11816 0.00000 0.00029 0.00035 0.00064 -3.11752 D61 1.06322 -0.00000 0.00046 0.00020 0.00066 1.06387 D62 -1.02695 0.00001 0.00029 0.00041 0.00070 -1.02625 D63 1.92896 0.00000 -0.00123 0.00001 -0.00122 1.92773 D64 -1.23930 0.00000 -0.00068 -0.00052 -0.00119 -1.24049 D65 -2.17704 -0.00000 -0.00151 0.00031 -0.00120 -2.17824 D66 0.93789 -0.00000 -0.00095 -0.00022 -0.00117 0.93672 D67 -0.10943 -0.00000 -0.00165 0.00044 -0.00121 -0.11064 D68 3.00550 -0.00000 -0.00110 -0.00009 -0.00119 3.00432 D69 0.00007 -0.00000 -0.00022 -0.00007 -0.00029 -0.00023 D70 -3.14095 -0.00001 0.00004 -0.00035 -0.00032 -3.14126 D71 3.13627 0.00001 -0.00066 0.00068 0.00002 3.13629 D72 -0.00474 0.00000 -0.00041 0.00041 -0.00000 -0.00474 D73 3.14013 0.00001 -0.00011 0.00036 0.00026 3.14038 D74 0.00710 0.00001 -0.00002 0.00030 0.00028 0.00738 D75 0.00378 -0.00000 0.00033 -0.00038 -0.00005 0.00374 D76 -3.12924 -0.00000 0.00042 -0.00045 -0.00003 -3.12927 D77 -3.13884 -0.00001 0.00043 -0.00044 -0.00000 -3.13884 D78 0.00288 -0.00000 0.00028 -0.00032 -0.00003 0.00285 D79 0.00219 -0.00000 0.00018 -0.00016 0.00002 0.00221 D80 -3.13928 0.00000 0.00004 -0.00005 -0.00001 -3.13929 D81 -0.00041 0.00000 -0.00003 0.00011 0.00008 -0.00033 D82 -3.14106 0.00000 -0.00013 0.00017 0.00003 -3.14102 D83 3.13243 0.00000 -0.00013 0.00018 0.00006 3.13249 D84 -0.00822 0.00000 -0.00022 0.00024 0.00001 -0.00821 D85 0.00173 0.00001 -0.00037 0.00066 0.00030 0.00202 D86 -3.13376 -0.00000 -0.00038 0.00006 -0.00032 -3.13408 D87 3.13815 0.00001 0.00014 0.00021 0.00035 3.13850 D88 0.00266 -0.00001 0.00012 -0.00039 -0.00027 0.00240 D89 -3.03304 -0.00002 -0.00207 -0.00093 -0.00300 -3.03605 D90 0.10914 -0.00002 -0.00202 -0.00089 -0.00291 0.10623 D91 0.11392 -0.00002 -0.00260 -0.00046 -0.00306 0.11086 D92 -3.02708 -0.00002 -0.00255 -0.00042 -0.00297 -3.03005 D93 -3.14155 -0.00000 0.00010 -0.00009 0.00001 -3.14154 D94 0.00154 -0.00000 0.00014 -0.00013 0.00001 0.00155 D95 -0.00008 -0.00000 0.00025 -0.00020 0.00004 -0.00004 D96 -3.14018 -0.00000 0.00029 -0.00025 0.00004 -3.14014 D97 3.14071 0.00000 -0.00017 0.00011 -0.00006 3.14065 D98 -0.00239 0.00000 -0.00021 0.00015 -0.00006 -0.00245 D99 -0.00181 0.00000 -0.00007 0.00006 -0.00001 -0.00182 D100 3.13827 -0.00000 -0.00011 0.00010 -0.00001 3.13826 D101 -3.13581 -0.00000 -0.00006 -0.00006 -0.00012 -3.13593 D102 0.01417 -0.00001 -0.00012 -0.00021 -0.00033 0.01384 D103 0.00519 -0.00000 -0.00011 -0.00010 -0.00021 0.00498 D104 -3.12802 -0.00001 -0.00017 -0.00025 -0.00042 -3.12843 D105 3.13685 0.00000 0.00000 0.00009 0.00009 3.13694 D106 -0.00274 0.00000 0.00002 0.00005 0.00007 -0.00267 D107 -0.00416 0.00000 0.00005 0.00012 0.00018 -0.00399 D108 3.13943 0.00000 0.00007 0.00009 0.00016 3.13959 D109 -0.00269 0.00000 0.00009 0.00002 0.00010 -0.00259 D110 -3.14024 -0.00000 0.00001 -0.00003 -0.00002 -3.14026 D111 3.13064 0.00000 0.00015 0.00016 0.00031 3.13095 D112 -0.00690 0.00000 0.00008 0.00011 0.00018 -0.00672 D113 0.00066 -0.00000 0.00002 -0.00006 -0.00004 0.00062 D114 -3.13963 -0.00000 -0.00003 -0.00002 -0.00005 -3.13968 D115 3.14022 -0.00000 0.00000 -0.00003 -0.00002 3.14020 D116 -0.00007 0.00000 -0.00004 0.00001 -0.00003 -0.00010 D117 -0.00090 0.00000 -0.00001 0.00005 0.00003 -0.00087 D118 -3.14082 -0.00000 -0.00004 -0.00001 -0.00005 -3.14087 D119 3.13666 0.00000 0.00006 0.00010 0.00016 3.13682 D120 -0.00326 0.00000 0.00004 0.00004 0.00007 -0.00318 D121 0.00191 -0.00000 -0.00004 -0.00002 -0.00006 0.00185 D122 -3.14136 0.00000 -0.00001 0.00003 0.00002 -3.14134 D123 -3.14098 -0.00000 0.00000 -0.00006 -0.00006 -3.14103 D124 -0.00106 0.00000 0.00003 -0.00001 0.00002 -0.00104 Item Value Threshold Converged? Maximum Force 0.000118 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.017481 0.000006 NO RMS Displacement 0.003286 0.000004 NO Predicted change in Energy=-5.972423D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747390 -1.708746 2.573075 2 9 0 -3.563641 -1.100223 1.744132 3 9 0 -7.000784 -1.091734 -1.425493 4 8 0 -0.861185 0.271185 -1.259947 5 7 0 -2.118615 2.034391 0.716959 6 7 0 1.546423 -1.027048 0.238445 7 7 0 -1.813679 2.731829 -0.397242 8 7 0 -3.499854 3.731385 0.713725 9 7 0 8.636769 0.960232 -1.669695 10 6 0 -1.550659 -0.215676 -0.138580 11 6 0 -0.886795 -1.568596 0.264746 12 6 0 -1.420514 0.802325 1.017271 13 6 0 -3.027844 -0.455527 -0.472668 14 6 0 -0.803238 -2.520849 -0.929353 15 6 0 0.476074 -1.389701 0.876201 16 6 0 -3.961737 -0.882608 0.471412 17 6 0 -3.505671 -0.256407 -1.769307 18 6 0 2.646848 -0.972696 1.062817 19 6 0 -5.297856 -1.103340 0.183434 20 6 0 -4.838163 -0.465167 -2.109713 21 6 0 -3.126364 2.640635 1.362076 22 6 0 2.399344 -1.310065 2.370318 23 6 0 -5.713678 -0.885480 -1.121316 24 6 0 3.940904 -0.567872 0.496011 25 6 0 -2.671895 3.737735 -0.355435 26 6 0 5.123347 -0.611397 1.248804 27 6 0 4.002285 -0.124267 -0.832568 28 6 0 6.331072 -0.219083 0.697282 29 6 0 5.205415 0.269648 -1.395259 30 6 0 6.379158 0.225489 -0.631610 31 6 0 7.623548 0.630479 -1.205112 32 1 0 -1.532111 -2.011980 1.029698 33 1 0 -0.361273 1.030169 1.162266 34 1 0 -1.833546 0.407199 1.945438 35 1 0 -0.144045 -2.107964 -1.694276 36 1 0 -1.793108 -2.680627 -1.364515 37 1 0 -0.406545 -3.488101 -0.610218 38 1 0 -1.050706 1.226986 -1.322638 39 1 0 -2.796954 0.064371 -2.524500 40 1 0 -5.986370 -1.433258 0.952104 41 1 0 -5.197310 -0.307639 -3.120378 42 1 0 -3.542809 2.263260 2.285790 43 1 0 3.082241 -1.340613 3.207290 44 1 0 -2.691164 4.499094 -1.123140 45 1 0 5.107134 -0.962017 2.275537 46 1 0 3.088047 -0.092640 -1.414630 47 1 0 7.240631 -0.257468 1.287144 48 1 0 5.243085 0.613196 -2.423610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431979 0.000000 3 F 8.740908 4.675527 0.000000 4 O 4.604314 4.267144 6.291235 0.000000 5 N 5.066580 3.601247 6.180480 2.932266 0.000000 6 N 2.560013 5.327776 8.707906 3.118840 4.799363 7 N 5.924573 4.725724 6.525565 2.776017 1.349389 8 N 7.147817 4.940672 6.332080 4.778173 2.188063 9 N 9.347023 12.835485 15.773499 9.531726 11.069246 10 C 3.855304 2.894671 5.668111 1.403522 2.473322 11 C 2.831711 3.094101 6.361224 2.389590 3.834500 12 C 3.664125 2.956519 6.379183 2.404305 1.447590 13 C 5.009940 2.370002 4.134839 2.417091 2.905443 14 C 3.915477 4.097013 6.379506 2.812136 5.019040 15 C 1.747795 4.142028 7.828792 3.018266 4.299089 16 C 5.222582 1.351167 3.588565 3.733935 3.459230 17 C 6.249329 3.613812 3.609958 2.744287 3.654203 18 C 2.535860 6.249049 9.964069 4.387342 5.645513 19 C 6.528545 2.333086 2.342807 4.863817 4.498620 20 C 7.394146 4.108506 2.353227 4.132877 4.651215 21 C 5.948916 3.785656 6.059064 4.197658 1.341367 22 C 1.711434 5.999444 10.139934 5.129350 5.859261 23 C 7.488104 3.588811 1.338547 4.990369 4.982909 24 C 3.976722 7.626230 11.121473 5.181454 6.598361 25 C 7.066247 5.348759 6.573285 4.014197 2.087469 26 C 4.701794 8.714818 12.424860 6.548848 7.728458 27 C 4.970244 8.052025 11.061424 4.898202 6.672800 28 C 6.075788 9.988875 13.527974 7.469917 8.745041 29 C 6.287742 9.414279 12.281921 6.068109 7.824142 30 C 6.762254 10.308293 13.468043 7.267699 8.792207 31 C 8.187076 11.698143 14.727039 8.492514 10.028712 32 H 2.769493 2.338553 6.064751 3.302342 4.100599 33 H 3.274320 3.890025 7.435192 2.587100 2.072441 34 H 3.395936 2.303491 6.349042 3.352384 2.058684 35 H 4.377708 4.952961 6.936847 2.522554 5.183829 36 H 4.785739 3.911029 5.445015 3.097194 5.164288 37 H 3.825053 4.605668 7.063373 3.842015 5.932158 38 H 5.198871 4.597371 6.386743 0.976424 2.439731 39 H 6.456903 4.490579 4.496285 2.321437 3.853333 40 H 6.931592 2.570572 2.607421 5.836594 5.199943 41 H 8.349729 5.192352 2.596143 4.753759 5.448726 42 H 5.853646 3.406882 6.081711 4.871522 2.131184 43 H 2.447300 6.809285 11.099190 6.172902 6.681415 44 H 8.001434 6.350969 7.065522 4.608986 3.128664 45 H 4.433227 8.688143 12.661601 7.045656 7.976157 46 H 4.898190 7.432223 10.138186 3.968970 6.014753 47 H 6.776578 10.846721 14.521444 8.509205 9.652628 48 H 7.111227 9.892638 12.402232 6.223599 8.128812 6 7 8 9 10 6 N 0.000000 7 N 5.081686 0.000000 8 N 6.952229 2.253120 0.000000 9 N 7.606792 10.675652 12.675078 0.000000 10 C 3.223723 2.970500 4.483868 10.368740 0.000000 11 C 2.492893 4.448708 5.926168 10.041678 1.560058 12 C 3.571539 2.424543 3.604884 10.411227 1.545722 13 C 4.664358 3.411616 4.377277 11.811030 1.533368 14 C 3.019288 5.375384 7.004418 10.088596 2.549074 15 C 1.297650 4.883813 6.485362 8.865704 2.552599 16 C 5.514976 4.293352 4.643380 12.911341 2.574914 17 C 5.490775 3.697967 4.697656 12.203646 2.546174 18 C 1.376037 5.979262 7.748044 6.861632 4.431196 19 C 6.844925 5.213943 5.185421 14.207962 3.864340 20 C 6.825869 4.722377 5.232009 13.557255 3.841261 21 C 6.045608 2.196966 1.322721 12.263224 3.590728 22 C 2.313538 6.461103 7.934800 7.770549 4.805703 23 C 7.387696 5.368352 5.439102 14.479044 4.329565 24 C 2.451678 6.693366 8.596272 5.392266 5.539316 25 C 6.391405 1.322925 1.352279 11.718689 4.115052 26 C 3.740051 7.874577 9.669833 4.830299 6.828162 27 C 2.827250 6.494015 8.575498 4.832738 5.596889 28 C 4.874034 8.731714 10.594979 3.508504 7.925930 29 C 4.211726 7.505068 9.602768 3.510899 6.889073 30 C 5.067659 8.570836 10.568638 2.591192 7.957368 31 C 6.462407 9.702040 11.705880 1.162407 9.274673 32 H 3.327694 4.961770 6.079317 10.932835 2.142878 33 H 2.953793 2.727122 4.165147 9.433432 2.158465 34 H 4.049084 3.300371 3.917130 11.090650 2.193429 35 H 2.785942 5.281436 7.152476 9.301458 2.824802 36 H 4.056633 5.498247 6.953126 11.051304 2.763635 37 H 3.254396 6.380667 7.965071 10.133690 3.498600 38 H 3.776603 1.924327 4.051804 9.697359 1.932155 39 H 5.262127 3.550689 4.942384 11.500577 2.706342 40 H 7.577420 6.048144 5.736996 15.047884 4.727328 41 H 7.568168 5.301207 5.821977 13.967595 4.711436 42 H 6.396721 3.226161 2.151424 12.871902 3.998920 43 H 3.357246 7.317613 8.675656 7.741554 5.824440 44 H 7.095725 2.102412 2.148821 11.880418 4.949664 45 H 4.102760 8.287695 9.927111 5.631893 7.121180 46 H 2.445891 5.748009 7.909077 5.653487 4.812591 47 H 5.840894 9.682643 11.471608 3.489254 8.906247 48 H 4.841719 7.641510 9.798212 3.493696 7.215494 11 12 13 14 15 11 C 0.000000 12 C 2.544095 0.000000 13 C 2.523250 2.526978 0.000000 14 C 1.529588 3.900494 3.069688 0.000000 15 C 1.504424 2.902055 3.869052 2.485188 0.000000 16 C 3.157302 3.097543 1.394934 3.823884 4.484993 17 C 3.566192 3.637831 1.396153 3.624412 4.912979 18 C 3.671327 4.438040 5.901466 4.274180 2.218328 19 C 4.436275 4.400071 2.450120 4.842439 5.822387 20 C 4.740139 4.802591 2.440750 4.679710 6.165351 21 C 4.892589 2.531442 3.600307 6.106429 5.427452 22 C 3.911391 4.569928 6.186046 4.755035 2.436739 23 C 5.068197 5.084634 2.796303 5.179160 6.523599 24 C 4.935748 5.558233 7.036647 5.324722 3.581200 25 C 5.632793 3.473745 4.209975 6.556762 6.141435 26 C 6.164934 6.698831 8.332447 6.596574 4.726705 27 C 5.214719 5.804070 7.047125 5.370850 4.117691 28 C 7.355670 7.825136 9.434723 7.670883 5.973555 29 C 6.576456 7.071561 8.316466 6.641374 5.502693 30 C 7.537656 7.992898 9.432959 7.695312 6.303073 31 C 8.911922 9.314697 10.731637 9.000980 7.713584 32 H 1.094612 2.816545 2.629994 2.151298 2.107985 33 H 2.799160 1.093128 3.462788 4.144868 2.576578 34 H 2.761310 1.090052 2.831586 4.230771 3.115519 35 H 2.163415 4.177516 3.541069 1.090926 2.740037 36 H 2.170831 4.235880 2.696485 1.093040 3.440419 37 H 2.163492 4.699426 4.010814 1.093064 2.718775 38 H 3.218996 2.406713 2.731735 3.776531 3.743394 39 H 3.754355 3.870827 2.129229 3.633560 4.938805 40 H 5.147470 5.084203 3.426195 5.620284 6.463037 41 H 5.624021 5.711072 3.426197 5.385792 7.023588 42 H 5.081551 2.871865 3.907184 6.382013 5.610926 43 H 4.946088 5.446390 7.187392 5.796699 3.496927 44 H 6.480652 4.456682 5.008467 7.271961 6.979016 45 H 6.351252 6.877959 8.601571 6.901723 4.856725 46 H 4.560495 5.200214 6.198636 4.612352 3.708460 47 H 8.295747 8.729916 10.420065 8.645207 6.870958 48 H 7.040092 7.501932 8.564847 6.972307 6.133901 16 17 18 19 20 16 C 0.000000 17 C 2.370854 0.000000 18 C 6.635606 6.810836 0.000000 19 C 1.384511 2.782520 7.994292 0.000000 20 C 2.757641 1.391039 8.145423 2.424274 0.000000 21 C 3.728856 4.282790 6.817307 4.485747 4.962820 22 C 6.652211 7.288066 1.372820 8.004504 8.553714 23 C 2.367718 2.385565 8.641553 1.386629 1.385684 24 C 7.908944 7.789747 1.469603 9.259542 9.158185 25 C 4.867744 4.318262 7.244903 5.533720 5.043272 26 C 9.122316 9.148496 2.509617 10.487063 10.513453 27 C 8.105621 7.567322 2.479824 9.406565 8.938727 28 C 10.316646 10.141350 3.778235 11.673813 11.519183 29 C 9.425965 8.734968 3.759232 10.709625 10.095734 30 C 10.458424 9.961748 4.270465 11.780608 11.335346 31 C 11.803347 11.178748 5.699230 13.110945 12.542447 32 H 2.736831 3.848559 4.306380 3.965177 4.814406 33 H 4.135134 4.487387 3.615266 5.466244 5.743206 34 H 2.892326 4.127434 4.770436 4.169872 5.121815 35 H 4.557025 3.838544 4.084052 5.576453 4.990602 36 H 3.362507 2.995592 5.340616 4.143336 3.838742 37 H 4.538492 4.625140 4.295290 5.499263 5.570085 38 H 4.017849 2.902900 4.919441 5.073161 4.222286 39 H 3.350966 1.084202 6.601464 3.866647 2.149184 40 H 2.152538 3.865867 8.646203 1.083398 3.410323 41 H 3.841639 2.165562 8.914720 3.399768 1.084088 42 H 3.655674 4.774298 7.090763 4.339826 5.333170 43 H 7.570496 8.327221 2.218940 8.912128 9.579651 44 H 5.754969 4.867828 7.950677 6.315794 5.497892 45 H 9.246923 9.541439 2.742957 10.614174 10.880542 46 H 7.340344 6.605281 2.665877 8.596435 7.965344 47 H 11.249412 11.172507 4.654538 12.615362 12.549065 48 H 9.764595 8.816181 4.627167 10.993389 10.143616 21 22 23 24 25 21 C 0.000000 22 C 6.867170 0.000000 23 C 5.029405 8.842675 0.000000 24 C 7.809665 2.537772 9.794263 0.000000 25 C 2.088065 7.656858 5.586872 7.936771 0.000000 26 C 8.868274 3.027561 11.096563 1.402413 9.069418 27 C 7.954796 3.772800 9.750014 1.402026 7.725762 28 C 9.902678 4.409963 12.199483 2.423854 9.890300 29 C 9.090820 4.954705 10.983440 2.424321 8.669537 30 C 10.008129 5.216169 12.153631 2.801077 9.712554 31 C 11.233512 6.621308 13.423366 4.229862 10.787639 32 H 4.929396 4.212634 4.835428 5.685435 6.023033 33 H 3.206127 3.815376 6.126394 4.637495 3.869535 34 H 2.645737 4.587687 5.111890 6.032900 4.133922 35 H 6.386290 4.860699 5.730930 4.884266 6.508050 36 H 6.125985 5.779625 4.318862 6.387815 6.556361 37 H 6.989189 4.636858 5.933003 5.352737 7.576901 38 H 3.676200 5.654856 5.123120 5.607599 3.141273 39 H 4.674518 7.269789 3.373192 7.410935 4.267796 40 H 4.994428 8.505687 2.161826 9.975354 6.279695 41 H 5.750959 9.426651 2.144012 9.831223 5.512502 42 H 1.081243 6.934333 5.122071 8.199060 3.147799 43 H 7.602757 1.080650 9.813876 2.947111 8.461247 44 H 3.133619 8.477255 6.174888 8.501772 1.081393 45 H 9.033493 2.731712 11.341713 2.163828 9.461658 46 H 7.334834 4.035130 8.842228 2.145638 6.997899 47 H 10.764720 5.071419 13.191255 3.407410 10.812858 48 H 9.406891 5.896401 11.135199 3.408047 8.757111 26 27 28 29 30 26 C 0.000000 27 C 2.413749 0.000000 28 C 1.384444 2.787952 0.000000 29 C 2.788197 1.385392 2.425838 0.000000 30 C 2.411099 2.410858 1.402110 1.400993 0.000000 31 C 3.716849 3.717792 2.451806 2.452290 1.428786 32 H 6.804761 6.136859 8.071842 7.515351 8.387752 33 H 5.725669 4.934848 6.823805 6.173114 7.021318 34 H 7.065494 6.485114 8.283182 7.792698 8.609454 35 H 6.216659 4.676500 7.156435 5.861669 7.009025 36 H 7.677793 6.356456 8.735703 7.595024 8.704515 37 H 6.504698 5.550009 7.602073 6.799342 7.735436 38 H 6.936202 5.253453 7.788571 6.329361 7.528837 39 H 8.799185 7.009128 9.684063 8.084258 9.370700 40 H 11.144026 10.230921 12.379763 11.561404 12.576401 41 H 11.211511 9.481574 12.144380 10.560586 11.852966 42 H 9.189193 8.506051 10.304315 9.698249 10.540833 43 H 2.921222 4.318152 4.255922 5.318296 5.297121 44 H 9.633786 8.140158 10.342914 8.962044 10.038727 45 H 1.085070 3.403356 2.130930 3.873164 3.388173 46 H 3.391967 1.084264 3.872128 2.148226 3.397902 47 H 2.147005 3.872701 1.084762 3.408115 2.158009 48 H 3.873060 2.148220 3.408280 1.084874 2.156906 31 32 33 34 35 31 C 0.000000 32 H 9.787904 0.000000 33 H 8.337961 3.262378 0.000000 34 H 9.970579 2.604203 1.780179 0.000000 35 H 8.250688 3.058754 4.249106 4.735819 0.000000 36 H 9.983098 2.499493 4.712195 4.526819 1.776540 37 H 9.044280 2.476925 4.853711 4.872481 1.774505 38 H 8.695534 4.031891 2.586272 3.459076 3.475923 39 H 10.518942 4.306203 4.523002 4.585415 3.527922 40 H 13.933502 4.492367 6.144458 4.649725 6.449133 41 H 12.997027 5.793237 6.596819 6.122776 5.550714 42 H 11.812701 4.888594 3.592352 2.546052 6.819100 43 H 6.631589 5.146347 4.654086 5.367688 5.918032 44 H 11.016633 6.955013 4.762868 5.186066 7.104029 45 H 4.580753 6.836235 5.925509 7.082144 6.681878 46 H 4.597562 5.568166 4.449595 5.980131 3.819182 47 H 2.673278 8.950174 7.711197 9.122271 8.175980 48 H 2.674256 8.044885 6.666423 8.319238 6.079293 36 37 38 39 40 36 H 0.000000 37 H 1.773002 0.000000 38 H 3.977733 4.811916 0.000000 39 H 3.144564 4.690265 2.417753 0.000000 40 H 4.950364 6.147982 6.050796 4.949953 0.000000 41 H 4.505854 6.274366 4.772973 2.501034 4.298226 42 H 6.389695 7.162484 4.506129 5.341377 4.627522 43 H 6.816602 5.599705 6.647861 8.330206 9.345274 44 H 7.239693 8.323332 3.665732 4.652072 7.096325 45 H 7.988550 6.716348 7.460401 9.304216 11.182101 46 H 5.525021 4.938462 4.345014 5.990801 9.473317 47 H 9.721700 8.515649 8.818211 10.741757 13.283385 48 H 7.840852 7.212998 6.418775 8.059380 11.903112 41 42 43 44 45 41 H 0.000000 42 H 6.210761 0.000000 43 H 10.471742 7.597918 0.000000 44 H 5.777059 4.164740 9.283696 0.000000 45 H 11.650136 9.231687 2.260905 10.108818 0.000000 46 H 8.461852 7.950574 4.787444 7.387034 4.295331 47 H 13.195877 11.119081 4.706631 11.272751 2.454612 48 H 10.504059 10.104113 6.339847 8.929935 4.958000 46 47 48 46 H 0.000000 47 H 4.956886 0.000000 48 H 2.482022 4.303249 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759243 0.0626294 0.0597033 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.9463275115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000022 -0.000158 -0.000182 Rot= 1.000000 -0.000048 0.000010 0.000014 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3059 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3501 3072. Error on total polarization charges = 0.00853 SCF Done: E(RPBE1PBE) = -1793.74681190 A.U. after 8 cycles NFock= 8 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 0.000034295 0.000002802 0.000056070 2 9 -0.000008333 0.000007818 -0.000011151 3 9 -0.000003417 -0.000003095 -0.000006979 4 8 0.000028660 -0.000081358 -0.000015643 5 7 -0.000024162 -0.000032565 -0.000067490 6 7 -0.000008119 0.000023507 -0.000056089 7 7 -0.000017828 0.000003916 0.000044164 8 7 -0.000094781 0.000059743 0.000005021 9 7 0.000040010 0.000016892 -0.000072615 10 6 0.000016866 0.000033134 -0.000041437 11 6 -0.000013022 -0.000034145 0.000037438 12 6 0.000025401 -0.000020785 0.000055708 13 6 0.000004987 -0.000022664 0.000056847 14 6 0.000003186 0.000014687 0.000005580 15 6 -0.000019658 0.000003666 -0.000036851 16 6 -0.000001469 0.000004350 -0.000014682 17 6 -0.000022502 -0.000003340 -0.000026482 18 6 0.000024848 -0.000007150 0.000019919 19 6 0.000014325 -0.000008008 0.000022445 20 6 0.000028320 0.000020148 -0.000016362 21 6 0.000052041 0.000045951 0.000021827 22 6 -0.000029290 -0.000017104 -0.000022902 23 6 -0.000011635 0.000001728 0.000016148 24 6 -0.000030363 0.000004192 0.000006084 25 6 0.000032597 -0.000015174 0.000033774 26 6 0.000001946 -0.000013776 0.000048407 27 6 0.000014229 0.000002004 -0.000034680 28 6 0.000072567 -0.000000711 0.000024367 29 6 -0.000026736 0.000011687 -0.000053020 30 6 -0.000018442 0.000003679 -0.000053178 31 6 -0.000057720 -0.000025109 0.000141099 32 1 0.000006188 0.000018247 -0.000025243 33 1 -0.000005024 -0.000004640 0.000025292 34 1 -0.000001179 0.000003451 -0.000011720 35 1 0.000004270 -0.000007921 -0.000020478 36 1 0.000010080 0.000004070 0.000004764 37 1 -0.000003381 0.000008566 0.000000429 38 1 -0.000014798 0.000023880 -0.000008014 39 1 -0.000012913 -0.000001257 -0.000006917 40 1 -0.000004645 -0.000002313 0.000003547 41 1 -0.000001374 0.000002839 -0.000007786 42 1 0.000013601 -0.000016756 -0.000018482 43 1 -0.000004973 -0.000011049 0.000005719 44 1 0.000001234 -0.000008012 0.000008052 45 1 0.000009764 0.000014788 -0.000020820 46 1 0.000015988 0.000006780 -0.000000330 47 1 -0.000010003 -0.000004944 0.000004736 48 1 -0.000009636 -0.000000649 0.000001915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141099 RMS 0.000029150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102282 RMS 0.000020982 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.50D-07 DEPred=-5.97D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.35D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00196 0.00369 0.00457 0.00679 0.00764 Eigenvalues --- 0.00985 0.01151 0.01275 0.01496 0.01639 Eigenvalues --- 0.01697 0.01706 0.01793 0.01828 0.01979 Eigenvalues --- 0.02073 0.02076 0.02138 0.02145 0.02167 Eigenvalues --- 0.02178 0.02180 0.02182 0.02191 0.02212 Eigenvalues --- 0.02217 0.02231 0.02242 0.02266 0.02270 Eigenvalues --- 0.02282 0.02331 0.02388 0.02489 0.02533 Eigenvalues --- 0.02572 0.02842 0.02919 0.03872 0.04872 Eigenvalues --- 0.04913 0.05374 0.05624 0.05701 0.05829 Eigenvalues --- 0.05905 0.06693 0.07803 0.09340 0.12811 Eigenvalues --- 0.14503 0.15969 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16013 0.16057 0.16119 0.16193 0.16970 Eigenvalues --- 0.17772 0.18820 0.20062 0.21913 0.22291 Eigenvalues --- 0.22571 0.23092 0.23284 0.23635 0.24162 Eigenvalues --- 0.24253 0.24641 0.24785 0.24940 0.24992 Eigenvalues --- 0.25000 0.25090 0.25183 0.25436 0.26102 Eigenvalues --- 0.26973 0.27684 0.29010 0.29587 0.29791 Eigenvalues --- 0.31694 0.32554 0.33503 0.34066 0.34432 Eigenvalues --- 0.34449 0.34482 0.34579 0.34818 0.35098 Eigenvalues --- 0.35389 0.35405 0.35460 0.35482 0.35484 Eigenvalues --- 0.35546 0.35618 0.35824 0.35856 0.35968 Eigenvalues --- 0.36405 0.40959 0.41320 0.41703 0.42372 Eigenvalues --- 0.42952 0.43144 0.45024 0.45844 0.46114 Eigenvalues --- 0.46740 0.47014 0.47386 0.47617 0.47702 Eigenvalues --- 0.48038 0.48176 0.48641 0.49519 0.52783 Eigenvalues --- 0.53009 0.53474 0.55491 0.56764 0.60642 Eigenvalues --- 0.62844 0.65373 1.26993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.36892867D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14738 0.56742 -0.32962 -0.19635 -0.07414 RFO-DIIS coefs: -0.01973 -0.03790 -0.05705 Iteration 1 RMS(Cart)= 0.00303634 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30285 0.00004 -0.00031 0.00024 -0.00007 3.30278 R2 3.23414 -0.00004 0.00021 -0.00018 0.00003 3.23417 R3 2.55333 -0.00001 -0.00001 -0.00002 -0.00003 2.55330 R4 2.52949 0.00001 -0.00003 0.00001 -0.00002 2.52947 R5 2.65227 0.00001 0.00014 -0.00012 0.00002 2.65230 R6 1.84517 0.00003 0.00009 -0.00001 0.00008 1.84526 R7 2.54997 -0.00005 0.00016 -0.00020 -0.00003 2.54994 R8 2.73555 0.00005 0.00016 -0.00005 0.00011 2.73566 R9 2.53482 0.00002 -0.00012 0.00012 0.00001 2.53482 R10 2.45220 0.00004 -0.00008 0.00010 0.00002 2.45222 R11 2.60033 0.00004 -0.00018 0.00018 -0.00001 2.60033 R12 2.49997 0.00001 0.00000 -0.00001 -0.00000 2.49996 R13 2.49958 0.00003 0.00001 -0.00002 -0.00001 2.49957 R14 2.55544 0.00002 -0.00020 0.00016 -0.00004 2.55540 R15 2.19663 0.00007 -0.00009 0.00009 0.00000 2.19663 R16 2.94808 -0.00001 -0.00002 0.00007 0.00005 2.94813 R17 2.92099 0.00007 -0.00008 0.00015 0.00008 2.92107 R18 2.89764 0.00002 -0.00028 0.00038 0.00009 2.89774 R19 2.89050 -0.00001 -0.00004 0.00008 0.00003 2.89054 R20 2.84295 -0.00001 0.00006 -0.00003 0.00003 2.84298 R21 2.06852 -0.00003 0.00016 -0.00021 -0.00005 2.06847 R22 2.06571 -0.00000 0.00003 -0.00001 0.00002 2.06573 R23 2.05990 -0.00001 0.00013 -0.00014 -0.00001 2.05989 R24 2.63604 -0.00001 -0.00003 0.00012 0.00009 2.63613 R25 2.63835 0.00004 -0.00024 0.00022 -0.00001 2.63833 R26 2.06155 0.00001 -0.00008 0.00008 -0.00001 2.06154 R27 2.06555 -0.00001 0.00007 -0.00009 -0.00002 2.06552 R28 2.06559 -0.00001 0.00003 -0.00005 -0.00002 2.06557 R29 2.61635 -0.00001 -0.00001 -0.00004 -0.00005 2.61629 R30 2.62868 -0.00002 0.00010 -0.00008 0.00003 2.62871 R31 2.04884 -0.00000 0.00002 -0.00002 0.00000 2.04885 R32 2.59425 0.00000 0.00003 -0.00003 0.00001 2.59426 R33 2.77715 0.00000 0.00002 0.00004 0.00006 2.77721 R34 2.62035 0.00001 0.00001 0.00005 0.00006 2.62041 R35 2.04733 0.00001 -0.00003 0.00005 0.00002 2.04734 R36 2.61856 0.00002 -0.00010 0.00008 -0.00003 2.61854 R37 2.04863 0.00001 -0.00004 0.00006 0.00002 2.04864 R38 2.04325 -0.00002 0.00008 -0.00009 -0.00001 2.04324 R39 2.04213 0.00000 -0.00004 0.00004 0.00001 2.04214 R40 2.65018 0.00004 -0.00012 0.00016 0.00004 2.65022 R41 2.64944 0.00004 -0.00018 0.00027 0.00009 2.64954 R42 2.04354 -0.00001 0.00005 -0.00006 -0.00001 2.04353 R43 2.61622 0.00001 -0.00004 -0.00002 -0.00006 2.61616 R44 2.05049 -0.00002 0.00010 -0.00010 -0.00000 2.05048 R45 2.61801 -0.00002 0.00008 -0.00012 -0.00004 2.61797 R46 2.04896 -0.00001 0.00006 -0.00009 -0.00003 2.04893 R47 2.64960 0.00002 -0.00011 0.00017 0.00007 2.64967 R48 2.04990 -0.00001 0.00002 -0.00001 0.00001 2.04992 R49 2.64749 0.00003 -0.00014 0.00015 0.00001 2.64751 R50 2.05011 -0.00000 0.00001 0.00001 0.00003 2.05014 R51 2.70001 -0.00005 0.00018 -0.00023 -0.00005 2.69996 A1 1.56309 -0.00001 0.00007 -0.00005 0.00002 1.56311 A2 1.87078 0.00000 0.00003 -0.00039 -0.00036 1.87042 A3 2.09696 0.00006 0.00035 -0.00011 0.00024 2.09720 A4 1.91059 -0.00003 -0.00023 0.00022 -0.00001 1.91059 A5 2.27471 -0.00003 -0.00007 -0.00009 -0.00016 2.27454 A6 1.95652 -0.00003 0.00016 -0.00015 0.00001 1.95653 A7 1.79292 0.00001 0.00046 -0.00047 -0.00001 1.79292 A8 1.79110 -0.00007 0.00054 -0.00055 -0.00001 1.79109 A9 1.87375 -0.00003 0.00011 -0.00032 -0.00021 1.87355 A10 1.90459 0.00006 0.00005 -0.00006 -0.00001 1.90458 A11 1.93203 -0.00001 0.00020 -0.00005 0.00015 1.93218 A12 1.91983 -0.00004 0.00036 -0.00031 0.00005 1.91989 A13 1.90776 0.00002 -0.00037 0.00036 -0.00000 1.90776 A14 1.92522 -0.00001 -0.00033 0.00035 0.00001 1.92524 A15 1.94047 0.00002 -0.00027 0.00024 -0.00003 1.94044 A16 1.96866 -0.00001 0.00015 -0.00017 -0.00002 1.96864 A17 1.85571 -0.00001 0.00021 -0.00021 0.00000 1.85571 A18 1.91967 -0.00001 0.00016 -0.00010 0.00007 1.91973 A19 1.90243 -0.00000 -0.00008 0.00013 0.00005 1.90248 A20 1.87360 0.00001 -0.00018 0.00012 -0.00006 1.87354 A21 1.94422 0.00010 0.00019 -0.00004 0.00015 1.94436 A22 1.89380 -0.00002 0.00026 -0.00011 0.00014 1.89395 A23 1.87804 -0.00004 -0.00024 -0.00001 -0.00025 1.87779 A24 1.89446 -0.00001 -0.00015 0.00022 0.00007 1.89454 A25 1.94560 -0.00003 -0.00017 0.00006 -0.00011 1.94549 A26 1.90686 0.00001 0.00013 -0.00013 0.00001 1.90687 A27 2.14765 0.00000 -0.00045 0.00036 -0.00009 2.14756 A28 2.10569 0.00001 0.00026 -0.00018 0.00008 2.10576 A29 2.02984 -0.00001 0.00019 -0.00018 0.00001 2.02985 A30 1.92279 0.00003 -0.00037 0.00040 0.00004 1.92282 A31 1.93086 -0.00001 -0.00000 -0.00005 -0.00005 1.93081 A32 1.92069 -0.00001 0.00014 -0.00016 -0.00002 1.92067 A33 1.90011 -0.00001 0.00005 -0.00005 0.00000 1.90011 A34 1.89688 -0.00001 0.00010 -0.00006 0.00003 1.89691 A35 1.89183 0.00000 0.00009 -0.00009 0.00000 1.89183 A36 1.98245 0.00001 -0.00005 0.00005 -0.00001 1.98244 A37 2.11008 -0.00002 0.00016 -0.00009 0.00007 2.11014 A38 2.19039 0.00001 -0.00010 0.00004 -0.00006 2.19033 A39 2.08238 -0.00000 -0.00016 0.00019 0.00003 2.08241 A40 2.04270 -0.00001 0.00030 -0.00030 0.00000 2.04270 A41 2.15811 0.00001 -0.00014 0.00010 -0.00003 2.15808 A42 2.13378 0.00000 -0.00010 0.00011 0.00001 2.13378 A43 2.05485 0.00001 -0.00006 0.00009 0.00003 2.05488 A44 2.09453 -0.00002 0.00016 -0.00020 -0.00004 2.09449 A45 2.00061 0.00000 -0.00004 0.00003 -0.00001 2.00060 A46 2.07601 0.00002 -0.00018 0.00025 0.00007 2.07608 A47 2.20655 -0.00003 0.00022 -0.00028 -0.00006 2.20649 A48 2.04887 -0.00000 0.00003 -0.00002 0.00001 2.04888 A49 2.11096 0.00000 0.00002 0.00002 0.00004 2.11100 A50 2.12336 0.00000 -0.00005 0.00000 -0.00005 2.12331 A51 2.06713 -0.00000 0.00002 -0.00004 -0.00002 2.06711 A52 2.12196 0.00000 -0.00000 0.00001 0.00001 2.12196 A53 2.09409 0.00000 -0.00002 0.00004 0.00001 2.09411 A54 1.92740 0.00005 -0.00016 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0.00466 D25 3.14086 0.00001 0.00012 0.00018 0.00029 3.14116 D26 0.00885 -0.00002 -0.00025 -0.00018 -0.00043 0.00842 D27 -3.14105 -0.00000 0.00001 -0.00004 -0.00004 -3.14109 D28 -0.00849 0.00002 0.00011 0.00011 0.00022 -0.00827 D29 3.13854 0.00000 0.00006 -0.00007 -0.00001 3.13854 D30 -0.91543 0.00002 -0.00028 -0.00004 -0.00032 -0.91575 D31 1.25038 0.00001 -0.00016 -0.00011 -0.00027 1.25011 D32 -2.98384 0.00002 -0.00016 -0.00020 -0.00036 -2.98420 D33 -2.98579 -0.00002 -0.00060 0.00038 -0.00022 -2.98601 D34 -0.81998 -0.00002 -0.00049 0.00031 -0.00017 -0.82016 D35 1.22898 -0.00002 -0.00049 0.00023 -0.00026 1.22872 D36 1.18112 0.00000 -0.00018 -0.00008 -0.00027 1.18086 D37 -2.93626 -0.00000 -0.00006 -0.00015 -0.00022 -2.93648 D38 -0.88730 0.00000 -0.00007 -0.00024 -0.00030 -0.88760 D39 1.16952 0.00003 0.00017 0.00026 0.00043 1.16994 D40 -0.91454 0.00000 -0.00017 0.00028 0.00011 -0.91443 D41 -3.01559 0.00002 -0.00012 0.00025 0.00013 -3.01547 D42 -3.06236 0.00001 0.00054 -0.00034 0.00020 -3.06216 D43 1.13677 -0.00002 0.00021 -0.00032 -0.00011 1.13666 D44 -0.96428 0.00000 0.00025 -0.00034 -0.00010 -0.96438 D45 -0.95657 0.00000 0.00010 0.00014 0.00024 -0.95633 D46 -3.04063 -0.00002 -0.00024 0.00016 -0.00008 -3.04070 D47 1.14150 -0.00000 -0.00019 0.00013 -0.00006 1.14144 D48 -3.09055 -0.00002 -0.00003 0.00014 0.00010 -3.09044 D49 0.05634 -0.00002 0.00018 -0.00017 0.00001 0.05634 D50 1.13223 0.00000 -0.00006 0.00033 0.00027 1.13250 D51 -2.00408 0.00000 0.00015 0.00002 0.00017 -2.00390 D52 -0.98078 0.00004 -0.00006 0.00026 0.00020 -0.98058 D53 2.16610 0.00004 0.00016 -0.00005 0.00010 2.16621 D54 1.12559 -0.00000 0.00040 0.00002 0.00043 1.12602 D55 -0.97620 -0.00001 0.00058 -0.00014 0.00044 -0.97577 D56 -3.06633 0.00000 0.00038 0.00010 0.00048 -3.06585 D57 -1.06776 0.00001 0.00029 0.00014 0.00043 -1.06733 D58 3.11364 0.00000 0.00046 -0.00003 0.00044 3.11407 D59 1.02352 0.00001 0.00026 0.00022 0.00048 1.02399 D60 -3.11752 -0.00000 0.00046 -0.00002 0.00044 -3.11708 D61 1.06387 -0.00001 0.00063 -0.00019 0.00044 1.06432 D62 -1.02625 -0.00000 0.00043 0.00006 0.00049 -1.02576 D63 1.92773 -0.00001 -0.00150 0.00003 -0.00148 1.92626 D64 -1.24049 -0.00001 -0.00127 -0.00007 -0.00134 -1.24183 D65 -2.17824 -0.00000 -0.00163 0.00014 -0.00148 -2.17972 D66 0.93672 0.00000 -0.00139 0.00005 -0.00134 0.93538 D67 -0.11064 0.00000 -0.00174 0.00031 -0.00143 -0.11207 D68 3.00432 0.00000 -0.00150 0.00021 -0.00129 3.00303 D69 -0.00023 0.00000 -0.00018 -0.00003 -0.00021 -0.00043 D70 -3.14126 0.00000 -0.00006 -0.00009 -0.00015 -3.14141 D71 3.13629 0.00001 -0.00038 0.00026 -0.00012 3.13618 D72 -0.00474 0.00000 -0.00027 0.00020 -0.00006 -0.00481 D73 3.14038 0.00000 -0.00009 0.00022 0.00014 3.14052 D74 0.00738 0.00000 -0.00001 0.00015 0.00014 0.00752 D75 0.00374 -0.00000 0.00012 -0.00007 0.00005 0.00378 D76 -3.12927 0.00000 0.00019 -0.00014 0.00006 -3.12922 D77 -3.13884 -0.00001 0.00030 -0.00023 0.00007 -3.13877 D78 0.00285 -0.00000 0.00018 -0.00014 0.00003 0.00288 D79 0.00221 -0.00000 0.00019 -0.00017 0.00002 0.00223 D80 -3.13929 -0.00000 0.00006 -0.00008 -0.00002 -3.13931 D81 -0.00033 -0.00000 0.00010 -0.00009 0.00001 -0.00032 D82 -3.14102 0.00000 -0.00009 0.00010 0.00001 -3.14102 D83 3.13249 -0.00000 0.00002 -0.00002 -0.00000 3.13249 D84 -0.00821 0.00000 -0.00017 0.00018 0.00000 -0.00821 D85 0.00202 -0.00000 -0.00043 0.00041 -0.00003 0.00200 D86 -3.13408 -0.00000 -0.00061 0.00018 -0.00043 -3.13450 D87 3.13850 -0.00000 0.00021 -0.00003 0.00018 3.13868 D88 0.00240 -0.00000 0.00004 -0.00026 -0.00021 0.00218 D89 -3.03605 -0.00001 -0.00244 -0.00072 -0.00316 -3.03921 D90 0.10623 -0.00001 -0.00231 -0.00084 -0.00315 0.10308 D91 0.11086 -0.00001 -0.00312 -0.00027 -0.00339 0.10748 D92 -3.03005 -0.00001 -0.00299 -0.00039 -0.00337 -3.03342 D93 -3.14154 -0.00000 0.00016 -0.00017 -0.00001 -3.14155 D94 0.00155 0.00000 0.00004 -0.00000 0.00004 0.00159 D95 -0.00004 -0.00000 0.00029 -0.00026 0.00003 -0.00001 D96 -3.14014 -0.00000 0.00017 -0.00009 0.00008 -3.14006 D97 3.14065 0.00000 -0.00030 0.00030 -0.00000 3.14065 D98 -0.00245 0.00000 -0.00018 0.00013 -0.00005 -0.00250 D99 -0.00182 0.00000 -0.00011 0.00011 -0.00000 -0.00183 D100 3.13826 -0.00000 0.00001 -0.00006 -0.00005 3.13821 D101 -3.13593 -0.00000 -0.00003 -0.00014 -0.00018 -3.13611 D102 0.01384 -0.00001 -0.00013 -0.00027 -0.00040 0.01344 D103 0.00498 -0.00000 -0.00016 -0.00003 -0.00019 0.00479 D104 -3.12843 -0.00000 -0.00025 -0.00016 -0.00041 -3.12885 D105 3.13694 0.00000 -0.00002 0.00016 0.00014 3.13708 D106 -0.00267 0.00000 -0.00000 0.00014 0.00013 -0.00254 D107 -0.00399 0.00000 0.00010 0.00005 0.00015 -0.00384 D108 3.13959 0.00000 0.00012 0.00003 0.00015 3.13973 D109 -0.00259 0.00000 0.00011 0.00000 0.00011 -0.00247 D110 -3.14026 -0.00000 0.00001 -0.00004 -0.00003 -3.14029 D111 3.13095 0.00000 0.00021 0.00013 0.00034 3.13129 D112 -0.00672 0.00000 0.00010 0.00009 0.00019 -0.00653 D113 0.00062 -0.00000 -0.00000 -0.00004 -0.00004 0.00057 D114 -3.13968 -0.00000 -0.00003 -0.00001 -0.00004 -3.13972 D115 3.14020 -0.00000 -0.00002 -0.00002 -0.00004 3.14016 D116 -0.00010 -0.00000 -0.00004 0.00001 -0.00003 -0.00013 D117 -0.00087 -0.00000 -0.00001 0.00001 -0.00000 -0.00087 D118 -3.14087 -0.00000 -0.00007 -0.00001 -0.00009 -3.14096 D119 3.13682 0.00000 0.00010 0.00004 0.00014 3.13696 D120 -0.00318 0.00000 0.00003 0.00003 0.00006 -0.00312 D121 0.00185 0.00000 -0.00005 0.00001 -0.00004 0.00181 D122 -3.14134 0.00000 0.00002 0.00003 0.00005 -3.14129 D123 -3.14103 0.00000 -0.00002 -0.00001 -0.00004 -3.14107 D124 -0.00104 0.00000 0.00004 0.00000 0.00005 -0.00099 Item Value Threshold Converged? Maximum Force 0.000102 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.018178 0.000006 NO RMS Displacement 0.003036 0.000004 NO Predicted change in Energy=-5.746199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747108 -1.706568 2.572961 2 9 0 -3.564012 -1.101450 1.743057 3 9 0 -7.000351 -1.092575 -1.427382 4 8 0 -0.861025 0.272575 -1.259414 5 7 0 -2.120325 2.034227 0.718359 6 7 0 1.546794 -1.026765 0.238034 7 7 0 -1.817655 2.731522 -0.396528 8 7 0 -3.500057 3.732454 0.718903 9 7 0 8.637126 0.956489 -1.672647 10 6 0 -1.550856 -0.215134 -0.138618 11 6 0 -0.886478 -1.568024 0.264064 12 6 0 -1.421531 0.802294 1.017883 13 6 0 -3.027869 -0.455475 -0.473338 14 6 0 -0.802458 -2.519594 -0.930569 15 6 0 0.476252 -1.388871 0.875797 16 6 0 -3.961863 -0.883312 0.470368 17 6 0 -3.505434 -0.255986 -1.770009 18 6 0 2.647028 -0.971891 1.062621 19 6 0 -5.297811 -1.104337 0.181949 20 6 0 -4.837784 -0.465037 -2.110845 21 6 0 -3.125613 2.641500 1.366346 22 6 0 2.399177 -1.308247 2.370321 23 6 0 -5.713390 -0.886022 -1.122835 24 6 0 3.941378 -0.567863 0.495833 25 6 0 -2.674902 3.738153 -0.352400 26 6 0 5.122952 -0.607462 1.250245 27 6 0 4.003947 -0.129060 -0.834335 28 6 0 6.330977 -0.216201 0.698710 29 6 0 5.207393 0.263799 -1.397037 30 6 0 6.380253 0.223463 -0.631809 31 6 0 7.624976 0.627437 -1.205238 32 1 0 -1.531649 -2.012038 1.028739 33 1 0 -0.362444 1.030524 1.163459 34 1 0 -1.834766 0.406377 1.945618 35 1 0 -0.143035 -2.106263 -1.695048 36 1 0 -1.792182 -2.679133 -1.366122 37 1 0 -0.405869 -3.487007 -0.611828 38 1 0 -1.052980 1.227891 -1.322779 39 1 0 -2.796654 0.065321 -2.524918 40 1 0 -5.986448 -1.434856 0.950263 41 1 0 -5.196728 -0.307219 -3.121546 42 1 0 -3.539912 2.264538 2.291188 43 1 0 3.081924 -1.338579 3.207427 44 1 0 -2.695624 4.499439 -1.120133 45 1 0 5.105822 -0.953957 2.278361 46 1 0 3.090389 -0.100338 -1.417581 47 1 0 7.239842 -0.251501 1.289848 48 1 0 5.245966 0.603577 -2.426621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431780 0.000000 3 F 8.740873 4.675488 0.000000 4 O 4.603281 4.267190 6.291516 0.000000 5 N 5.065103 3.600932 6.180271 2.932718 0.000000 6 N 2.559983 5.328321 8.708136 3.119010 4.800848 7 N 5.923894 4.724326 6.522785 2.775993 1.349371 8 N 7.145552 4.941620 6.335575 4.780062 2.188067 9 N 9.347162 12.836274 15.773063 9.531704 11.072541 10 C 3.854566 2.894660 5.668140 1.403535 2.473525 11 C 2.831749 3.094237 6.361328 2.389443 3.834706 12 C 3.662739 2.956407 6.379113 2.404341 1.447648 13 C 5.009553 2.370050 4.134818 2.417267 2.905580 14 C 3.916234 4.097022 6.379427 2.812076 5.019265 15 C 1.747758 4.142281 7.828923 3.017920 4.299372 16 C 5.222362 1.351150 3.588545 3.734088 3.459017 17 C 6.248975 3.613844 3.609948 2.744627 3.654528 18 C 2.535857 6.249544 9.964267 4.387138 5.646496 19 C 6.528451 2.333050 2.342804 4.863998 4.498304 20 C 7.393947 4.108537 2.353216 4.133233 4.651376 21 C 5.946393 3.787318 6.063154 4.199379 1.341370 22 C 1.711448 5.999655 10.140030 5.128635 5.858926 23 C 7.488007 3.588812 1.338537 4.990636 4.982767 24 C 3.976741 7.627002 11.121849 5.181728 6.600351 25 C 7.064905 5.348197 6.572749 4.015352 2.087449 26 C 4.701661 8.714943 12.424955 6.548346 7.728291 27 C 4.970432 8.053726 11.062308 4.899996 6.678127 28 C 6.075656 9.989251 13.528216 7.469809 8.745817 29 C 6.287875 9.416031 12.282903 6.069985 7.829736 30 C 6.762240 10.309404 13.468685 7.268591 8.795547 31 C 8.187028 11.699357 14.727797 8.493591 10.032456 32 H 2.769598 2.338786 6.065035 3.302246 4.100626 33 H 3.272534 3.889895 7.435175 2.587158 2.072602 34 H 3.394727 2.303230 6.348800 3.352358 2.058544 35 H 4.378128 4.953110 6.937002 2.522727 5.184386 36 H 4.786465 3.910941 5.444809 3.096936 5.164155 37 H 3.826513 4.605457 7.062976 3.842003 5.932350 38 H 5.198862 4.596788 6.384883 0.976469 2.440419 39 H 6.456487 4.490635 4.496263 2.321877 3.853940 40 H 6.931649 2.570579 2.607365 5.836776 5.199541 41 H 8.349538 5.192391 2.596157 4.754158 5.448990 42 H 5.850438 3.410411 6.088728 4.873513 2.131212 43 H 2.447310 6.809485 11.099291 6.172142 6.680919 44 H 8.000368 6.349954 7.063689 4.609939 3.128625 45 H 4.433012 8.687596 12.661405 7.044395 7.973709 46 H 4.898506 7.434576 10.139412 3.972122 6.022470 47 H 6.776370 10.846709 14.521497 8.508669 9.652144 48 H 7.111421 9.894900 12.403536 6.226338 8.136332 6 7 8 9 10 6 N 0.000000 7 N 5.083985 0.000000 8 N 6.953568 2.253115 0.000000 9 N 7.606367 10.680902 12.678198 0.000000 10 C 3.224290 2.969929 4.485329 10.369230 0.000000 11 C 2.492880 4.448547 5.927288 10.041068 1.560084 12 C 3.572755 2.424746 3.604927 10.413420 1.545762 13 C 4.664757 3.409908 4.379858 11.811185 1.533417 14 C 3.018801 5.374946 7.006133 10.086605 2.549082 15 C 1.297660 4.884513 6.485648 8.865390 2.552619 16 C 5.515420 4.291406 4.645464 12.911697 2.574933 17 C 5.491024 3.695977 4.701315 12.203333 2.546268 18 C 1.376034 5.981453 7.748269 6.861604 4.431466 19 C 6.845274 5.211519 5.187946 14.208061 3.864339 20 C 6.826097 4.719963 5.236021 13.556768 3.841357 21 C 6.046540 2.196949 1.322714 12.265267 3.592372 22 C 2.313533 6.461955 7.933273 7.770883 4.805459 23 C 7.387966 5.365715 5.442533 14.478759 4.329603 24 C 2.451751 6.696918 8.597526 5.392217 5.539998 25 C 6.393416 1.322923 1.352258 11.723595 4.115538 26 C 3.740226 7.876084 9.668169 4.831011 6.828072 27 C 2.827270 6.501205 8.581022 4.831928 5.598864 28 C 4.874182 8.734347 10.594410 3.509538 7.926186 29 C 4.211769 7.512788 9.608770 3.509822 6.891076 30 C 5.067744 8.576212 10.571565 2.591167 7.958524 31 C 6.462486 9.707959 11.709390 1.162409 9.275964 32 H 3.327580 4.961305 6.080281 10.932229 2.142884 33 H 2.955340 2.728478 4.164454 9.436167 2.158563 34 H 4.050270 3.300339 3.916735 11.093015 2.193381 35 H 2.785254 5.281540 7.154535 9.299042 2.825031 36 H 4.056155 5.496903 6.955042 11.049080 2.763384 37 H 3.253913 6.380407 7.966522 10.131425 3.498582 38 H 3.778682 1.924468 4.053331 9.700218 1.931952 39 H 5.262328 3.549241 4.946212 11.500082 2.706492 40 H 7.577832 6.045774 5.739056 15.048160 4.727352 41 H 7.568330 5.298850 5.826380 13.966811 4.711552 42 H 6.397084 3.226153 2.151383 12.872577 4.001134 43 H 3.357253 7.318476 8.673558 7.742269 5.824157 44 H 7.098004 2.102371 2.148821 11.886505 4.949855 45 H 4.103037 8.286876 9.922475 5.632972 7.120324 46 H 2.445816 5.757680 7.917629 5.652277 4.815608 47 H 5.841074 9.684036 11.469234 3.491134 8.906078 48 H 4.841722 7.651417 9.806994 3.491846 7.218174 11 12 13 14 15 11 C 0.000000 12 C 2.544196 0.000000 13 C 2.523308 2.527063 0.000000 14 C 1.529605 3.900597 3.069543 0.000000 15 C 1.504442 2.902237 3.869141 2.485275 0.000000 16 C 3.157434 3.097471 1.394980 3.823857 4.485179 17 C 3.566207 3.637987 1.396145 3.624177 4.912997 18 C 3.671339 4.438796 5.901721 4.274008 2.218343 19 C 4.436396 4.399951 2.450114 4.842401 5.822559 20 C 4.740210 4.802692 2.440761 4.679541 6.165426 21 C 4.893756 2.531403 3.603505 6.108172 5.427520 22 C 3.911436 4.569605 6.185987 4.755386 2.436748 23 C 5.068304 5.084598 2.796291 5.179071 6.523731 24 C 4.935811 5.559736 7.037210 5.324271 3.581274 25 C 5.633294 3.473885 4.210193 6.557417 6.142037 26 C 6.165101 6.698631 8.332449 6.597172 4.726799 27 C 5.214725 5.808094 7.048638 5.368934 4.117804 28 C 7.355814 7.825637 9.434985 7.671119 5.973636 29 C 6.576480 7.075624 8.318059 6.639517 5.502798 30 C 7.537732 7.995272 9.433919 7.694476 6.303152 31 C 8.912000 9.317303 10.732729 9.000050 7.713654 32 H 1.094587 2.816506 2.630169 2.151329 2.107936 33 H 2.799281 1.093136 3.462916 4.145106 2.576749 34 H 2.761365 1.090048 2.831543 4.230770 3.115805 35 H 2.163453 4.177829 3.541177 1.090922 2.739965 36 H 2.170799 4.235705 2.696041 1.093029 3.440460 37 H 2.163485 4.699536 4.010517 1.093054 2.719070 38 H 3.219152 2.407419 2.730468 3.776272 3.744294 39 H 3.754333 3.871116 2.129242 3.633257 4.938771 40 H 5.147650 5.084081 3.426225 5.620315 6.463293 41 H 5.624077 5.711218 3.426214 5.385591 7.023634 42 H 5.083156 2.871759 3.911939 6.384456 5.610731 43 H 4.946134 5.445966 7.187313 5.797088 3.496935 44 H 6.480982 4.456827 5.007985 7.272334 6.979738 45 H 6.351545 6.876013 8.601003 6.903349 4.856877 46 H 4.560428 5.206117 6.200870 4.609148 3.708586 47 H 8.295935 8.729481 10.419996 8.645987 6.871041 48 H 7.040064 7.507305 8.566986 6.969634 6.134002 16 17 18 19 20 16 C 0.000000 17 C 2.370897 0.000000 18 C 6.635967 6.810955 0.000000 19 C 1.384483 2.782527 7.994598 0.000000 20 C 2.757689 1.391053 8.145563 2.424301 0.000000 21 C 3.731808 4.286771 6.817055 4.489157 4.967188 22 C 6.652310 7.287936 1.372823 8.004635 8.553681 23 C 2.367731 2.385551 8.641770 1.386661 1.385670 24 C 7.909575 7.790142 1.469636 9.260072 9.158549 25 C 4.867356 4.318858 7.246360 5.533072 5.043510 26 C 9.122399 9.148470 2.509623 10.487156 10.513489 27 C 8.107113 7.568514 2.479927 9.407800 8.939718 28 C 10.316964 10.141555 3.778224 11.674097 11.519407 29 C 9.427530 8.736283 3.759297 10.710943 10.096846 30 C 10.459403 9.962539 4.270473 11.781445 11.336046 31 C 11.804443 11.179689 5.699211 13.111894 12.543285 32 H 2.737104 3.848705 4.306321 3.965469 4.814636 33 H 4.135089 4.487619 3.616180 5.466154 5.743382 34 H 2.892094 4.127438 4.771350 4.169588 5.121755 35 H 4.557201 3.838603 4.083624 5.576620 4.990709 36 H 3.362318 2.994996 5.340417 4.143180 3.838297 37 H 4.538223 4.624736 4.295320 5.498936 5.569670 38 H 4.016734 2.901109 4.921305 5.071694 4.220401 39 H 3.351023 1.084203 6.601509 3.866654 2.149173 40 H 2.152544 3.865882 8.646611 1.083407 3.410331 41 H 3.841695 2.165584 8.914794 3.399808 1.084096 42 H 3.660927 4.779911 7.089575 4.346080 5.339751 43 H 7.570581 8.327074 2.218961 8.912258 9.579607 44 H 5.753874 4.867463 7.952598 6.314198 5.496943 45 H 9.246445 9.540974 2.742993 10.613818 10.880232 46 H 7.342456 6.607065 2.666004 8.598163 7.966777 47 H 11.249397 11.172453 4.654518 12.615368 12.549078 48 H 9.766653 8.817992 4.627244 10.995128 10.145130 21 22 23 24 25 21 C 0.000000 22 C 6.865259 0.000000 23 C 5.033490 8.842746 0.000000 24 C 7.810261 2.537766 9.794685 0.000000 25 C 2.088032 7.656738 5.586499 7.939548 0.000000 26 C 8.866119 3.027312 11.096640 1.402434 9.069694 27 C 7.959249 3.773008 9.751045 1.402074 7.732699 28 C 9.901480 4.409750 12.199733 2.423842 9.891795 29 C 9.095535 4.954835 10.984570 2.424338 8.677152 30 C 10.010047 5.216118 12.154352 2.801051 9.717353 31 C 11.235866 6.621213 13.424209 4.229809 10.793117 32 H 4.930529 4.212667 4.835715 5.685390 6.023226 33 H 3.204920 3.814829 6.126411 4.639337 3.869954 34 H 2.645301 4.587656 5.111695 6.034472 4.133696 35 H 6.388205 4.860750 5.731080 4.883550 6.509243 36 H 6.128095 5.779950 4.318601 6.387334 6.556552 37 H 6.990621 4.637725 5.932624 5.352278 7.577516 38 H 3.677703 5.655827 5.121331 5.610321 3.142241 39 H 4.678339 7.269575 3.373165 7.411271 4.268999 40 H 4.997417 8.505958 2.161831 9.975967 6.278796 41 H 5.755488 9.426582 2.144015 9.831498 5.512968 42 H 1.081238 6.931366 5.128897 8.198505 3.147752 43 H 7.600272 1.080653 9.813946 2.947101 8.460887 44 H 3.133594 8.477588 6.173339 8.505216 1.081389 45 H 9.028599 2.731282 11.341433 2.163886 9.459199 46 H 7.342112 4.035470 8.843682 2.145674 7.007653 47 H 10.761876 5.071111 13.191281 3.407405 10.812792 48 H 9.413983 5.896603 11.136708 3.408073 8.767446 26 27 28 29 30 26 C 0.000000 27 C 2.413817 0.000000 28 C 1.384414 2.787990 0.000000 29 C 2.788248 1.385371 2.425902 0.000000 30 C 2.411094 2.410834 1.402147 1.401000 0.000000 31 C 3.716786 3.717756 2.451770 2.452290 1.428758 32 H 6.804823 6.136732 8.071855 7.515219 8.387675 33 H 5.725390 4.939756 6.824383 6.177952 7.024123 34 H 7.065497 6.488868 8.283824 7.796517 8.611802 35 H 6.217054 4.674144 7.156483 5.859444 7.007952 36 H 7.678298 6.354587 8.735862 7.593145 8.703618 37 H 6.505917 5.547234 7.602683 6.796603 7.734304 38 H 6.937659 5.258556 7.790677 6.334608 7.532548 39 H 8.799128 7.010281 9.684250 8.085560 9.371473 40 H 11.144206 10.232199 12.380120 11.562756 12.577292 41 H 11.211534 9.482379 12.144572 10.561522 11.853561 42 H 9.185704 8.509290 10.301675 9.701614 10.541327 43 H 2.920768 4.318438 4.255554 5.318489 5.297045 44 H 9.634794 8.147942 10.345288 8.970786 10.044600 45 H 1.085069 3.403448 2.130865 3.873215 3.388153 46 H 3.392017 1.084246 3.872147 2.148191 3.397866 47 H 2.146975 3.872746 1.084770 3.408187 2.158066 48 H 3.873124 2.148195 3.408369 1.084887 2.156952 31 32 33 34 35 31 C 0.000000 32 H 9.787812 0.000000 33 H 8.340988 3.262265 0.000000 34 H 9.973138 2.604089 1.780186 0.000000 35 H 8.249547 3.058781 4.249545 4.736007 0.000000 36 H 9.982092 2.499650 4.712163 4.526567 1.776530 37 H 9.042968 2.476767 4.854031 4.872445 1.774515 38 H 8.699500 4.031860 2.587890 3.459552 3.476085 39 H 10.519882 4.306290 4.523398 4.585548 3.527911 40 H 13.934494 4.492720 6.144345 4.649445 6.449336 41 H 12.997766 5.793451 6.597055 6.122758 5.550790 42 H 11.813544 4.890398 3.590385 2.545526 6.821491 43 H 6.631452 5.146386 4.653399 5.367576 5.918104 44 H 11.023359 6.954985 4.763601 5.185853 7.105036 45 H 4.580656 6.836455 5.923099 7.080465 6.683284 46 H 4.597524 5.567972 4.456756 5.985401 3.815200 47 H 2.673259 8.950237 7.710663 9.122026 8.176590 48 H 2.674329 8.044689 6.672722 8.324189 6.076163 36 37 38 39 40 36 H 0.000000 37 H 1.772987 0.000000 38 H 3.976573 4.811909 0.000000 39 H 3.143851 4.689862 2.416010 0.000000 40 H 4.950327 6.147708 6.049467 4.949970 0.000000 41 H 4.505377 6.273919 4.771035 2.501021 4.298238 42 H 6.392992 7.164495 4.507796 5.346388 4.633479 43 H 6.816989 5.600639 6.648832 8.329970 9.345557 44 H 7.239379 8.323742 3.666384 4.652422 7.094499 45 H 7.990052 6.719247 7.460530 9.303738 11.181841 46 H 5.521986 4.933821 4.352090 5.992572 9.475051 47 H 9.722398 8.517146 8.819599 10.741698 13.283464 48 H 7.838135 7.208994 6.425337 8.061211 11.904860 41 42 43 44 45 41 H 0.000000 42 H 6.217448 0.000000 43 H 10.471661 7.594120 0.000000 44 H 5.776257 4.164699 9.283873 0.000000 45 H 11.649884 9.225377 2.259925 10.107020 0.000000 46 H 8.463014 7.956664 4.787903 7.397593 4.295419 47 H 13.195901 11.114686 4.706074 11.273551 2.454515 48 H 10.505348 10.109806 6.340153 8.941673 4.958065 46 47 48 46 H 0.000000 47 H 4.956913 0.000000 48 H 2.481969 4.303352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758773 0.0626073 0.0597036 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8190112217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000078 -0.000068 -0.000075 Rot= 1.000000 -0.000031 -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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3653 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3499 3070. Error on total polarization charges = 0.00853 SCF Done: E(RPBE1PBE) = -1793.74681214 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000045265 -0.000010577 0.000070928 2 9 -0.000002856 0.000008025 -0.000008627 3 9 -0.000011231 -0.000002908 -0.000010632 4 8 -0.000033888 -0.000026590 -0.000017298 5 7 0.000011644 -0.000024499 -0.000032417 6 7 -0.000004716 0.000010861 -0.000058089 7 7 -0.000022677 -0.000007586 0.000043366 8 7 -0.000078460 0.000080912 0.000023221 9 7 0.000086263 0.000014816 0.000027320 10 6 0.000021055 0.000024419 -0.000043121 11 6 -0.000009343 -0.000017600 0.000041379 12 6 0.000001383 -0.000028995 0.000038771 13 6 0.000011118 -0.000018624 0.000095515 14 6 0.000004760 0.000026980 0.000025042 15 6 -0.000013323 0.000017071 -0.000066764 16 6 0.000025658 0.000016374 -0.000040065 17 6 -0.000019315 -0.000004304 -0.000022953 18 6 0.000041892 0.000004219 0.000016958 19 6 -0.000012350 -0.000009581 -0.000001385 20 6 0.000036458 0.000022402 -0.000020638 21 6 0.000018886 0.000014135 -0.000005847 22 6 -0.000045387 -0.000016677 -0.000022795 23 6 -0.000004610 -0.000006318 0.000040682 24 6 -0.000041623 0.000007329 -0.000005787 25 6 0.000033657 -0.000021922 -0.000001777 26 6 -0.000021469 -0.000022333 0.000045802 27 6 0.000013210 -0.000017732 0.000023698 28 6 0.000063775 0.000014327 -0.000012721 29 6 -0.000002027 0.000026179 -0.000071625 30 6 0.000034973 -0.000014769 0.000090059 31 6 -0.000142155 -0.000012591 -0.000079875 32 1 -0.000009694 0.000008960 -0.000019040 33 1 -0.000006090 -0.000005302 0.000011733 34 1 0.000009874 -0.000001670 -0.000002007 35 1 0.000004143 -0.000007667 -0.000019374 36 1 0.000005809 0.000000896 0.000001871 37 1 0.000002180 0.000004183 0.000000583 38 1 0.000022378 -0.000000480 -0.000003449 39 1 -0.000014095 -0.000002186 -0.000009708 40 1 0.000001088 0.000000066 0.000001525 41 1 0.000000973 0.000002517 -0.000001718 42 1 0.000015396 -0.000025340 -0.000016595 43 1 -0.000013022 -0.000009465 0.000004000 44 1 -0.000000374 -0.000001485 0.000009208 45 1 0.000006722 0.000012248 -0.000023020 46 1 0.000006316 0.000005376 -0.000004282 47 1 -0.000012986 -0.000002940 -0.000001785 48 1 -0.000003184 -0.000002158 0.000011731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142155 RMS 0.000030563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135434 RMS 0.000018648 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= -2.36D-07 DEPred=-5.75D-07 R= 4.11D-01 Trust test= 4.11D-01 RLast= 1.30D-02 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00130 0.00369 0.00457 0.00684 0.00766 Eigenvalues --- 0.00987 0.01175 0.01275 0.01497 0.01645 Eigenvalues --- 0.01702 0.01718 0.01799 0.01836 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 0.02486 0.02528 0.02568 Eigenvalues --- 0.02591 0.02851 0.03869 0.04854 0.04928 Eigenvalues --- 0.05370 0.05576 0.05692 0.05704 0.05857 Eigenvalues --- 0.06216 0.06678 0.07992 0.09315 0.12812 Eigenvalues --- 0.14514 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16019 0.16056 0.16103 0.16324 0.17035 Eigenvalues --- 0.17696 0.18853 0.19953 0.21974 0.22297 Eigenvalues --- 0.22624 0.23034 0.23302 0.23663 0.24105 Eigenvalues --- 0.24225 0.24658 0.24857 0.24937 0.25000 Eigenvalues --- 0.25007 0.25093 0.25258 0.25577 0.26092 Eigenvalues --- 0.26943 0.27738 0.29009 0.29479 0.29854 Eigenvalues --- 0.31502 0.32472 0.33444 0.33830 0.34436 Eigenvalues --- 0.34446 0.34489 0.34577 0.34761 0.35064 Eigenvalues --- 0.35372 0.35405 0.35450 0.35478 0.35499 Eigenvalues --- 0.35525 0.35612 0.35833 0.35882 0.35975 Eigenvalues --- 0.36189 0.40771 0.41139 0.41685 0.42403 Eigenvalues --- 0.42941 0.43157 0.45093 0.45644 0.46145 Eigenvalues --- 0.46721 0.46957 0.47568 0.47622 0.47685 Eigenvalues --- 0.48102 0.48182 0.48993 0.49399 0.52549 Eigenvalues --- 0.52985 0.53561 0.55504 0.56810 0.60586 Eigenvalues --- 0.62935 0.65175 1.26809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.78149616D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62990 0.59131 0.00460 -0.15590 -0.05658 RFO-DIIS coefs: 0.00449 0.00352 -0.01164 -0.00970 Iteration 1 RMS(Cart)= 0.00074094 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30278 0.00006 -0.00003 0.00013 0.00010 3.30288 R2 3.23417 -0.00005 0.00008 -0.00018 -0.00010 3.23407 R3 2.55330 -0.00001 0.00003 -0.00005 -0.00002 2.55328 R4 2.52947 0.00001 -0.00004 0.00006 0.00002 2.52949 R5 2.65230 0.00000 0.00001 0.00000 0.00001 2.65231 R6 1.84526 -0.00001 0.00000 -0.00000 0.00000 1.84526 R7 2.54994 -0.00005 0.00008 -0.00014 -0.00006 2.54988 R8 2.73566 0.00003 -0.00002 0.00007 0.00004 2.73570 R9 2.53482 0.00001 -0.00002 0.00003 0.00001 2.53483 R10 2.45222 0.00003 -0.00005 0.00009 0.00004 2.45227 R11 2.60033 0.00004 -0.00003 0.00009 0.00006 2.60038 R12 2.49996 0.00001 -0.00001 0.00001 0.00000 2.49997 R13 2.49957 0.00005 -0.00001 0.00006 0.00005 2.49962 R14 2.55540 0.00003 -0.00003 0.00008 0.00005 2.55545 R15 2.19663 0.00007 -0.00003 0.00006 0.00004 2.19667 R16 2.94813 -0.00002 0.00009 -0.00012 -0.00004 2.94809 R17 2.92107 0.00002 -0.00004 0.00012 0.00007 2.92114 R18 2.89774 -0.00002 -0.00005 0.00006 0.00001 2.89775 R19 2.89054 -0.00003 0.00002 -0.00005 -0.00003 2.89051 R20 2.84298 -0.00002 0.00002 -0.00005 -0.00002 2.84296 R21 2.06847 -0.00001 0.00003 -0.00007 -0.00003 2.06844 R22 2.06573 -0.00001 0.00000 -0.00001 -0.00001 2.06572 R23 2.05989 -0.00001 0.00003 -0.00006 -0.00003 2.05987 R24 2.63613 -0.00004 -0.00002 -0.00001 -0.00003 2.63610 R25 2.63833 0.00004 -0.00004 0.00009 0.00006 2.63839 R26 2.06154 0.00001 -0.00002 0.00005 0.00002 2.06157 R27 2.06552 -0.00001 0.00001 -0.00003 -0.00002 2.06550 R28 2.06557 -0.00000 0.00001 -0.00002 -0.00001 2.06556 R29 2.61629 0.00001 -0.00001 0.00001 0.00001 2.61630 R30 2.62871 -0.00002 0.00001 -0.00004 -0.00003 2.62868 R31 2.04885 -0.00000 0.00000 -0.00001 -0.00001 2.04884 R32 2.59426 0.00001 -0.00001 0.00001 0.00000 2.59426 R33 2.77721 -0.00001 0.00001 -0.00002 -0.00001 2.77720 R34 2.62041 -0.00001 0.00001 -0.00001 0.00000 2.62041 R35 2.04734 0.00000 -0.00001 0.00001 0.00001 2.04735 R36 2.61854 0.00003 -0.00001 0.00005 0.00004 2.61857 R37 2.04864 0.00000 -0.00001 0.00002 0.00001 2.04865 R38 2.04324 -0.00001 0.00003 -0.00006 -0.00003 2.04322 R39 2.04214 -0.00000 -0.00000 0.00000 0.00000 2.04214 R40 2.65022 0.00003 -0.00004 0.00010 0.00005 2.65027 R41 2.64954 -0.00000 -0.00002 0.00005 0.00003 2.64957 R42 2.04353 -0.00000 0.00002 -0.00003 -0.00001 2.04352 R43 2.61616 0.00004 -0.00002 0.00005 0.00003 2.61620 R44 2.05048 -0.00002 0.00003 -0.00008 -0.00005 2.05044 R45 2.61797 0.00000 0.00001 -0.00002 -0.00001 2.61796 R46 2.04893 -0.00000 0.00001 -0.00003 -0.00002 2.04891 R47 2.64967 -0.00000 -0.00001 0.00003 0.00002 2.64969 R48 2.04992 -0.00001 0.00001 -0.00003 -0.00002 2.04990 R49 2.64751 0.00002 -0.00003 0.00007 0.00004 2.64754 R50 2.05014 -0.00001 0.00001 -0.00003 -0.00002 2.05012 R51 2.69996 -0.00003 0.00005 -0.00011 -0.00006 2.69990 A1 1.56311 -0.00001 0.00003 -0.00006 -0.00003 1.56308 A2 1.87042 0.00003 0.00011 -0.00008 0.00003 1.87045 A3 2.09720 0.00004 0.00002 0.00007 0.00008 2.09729 A4 1.91059 -0.00002 -0.00003 -0.00001 -0.00004 1.91054 A5 2.27454 -0.00001 0.00002 -0.00004 -0.00003 2.27452 A6 1.95653 -0.00003 0.00008 -0.00016 -0.00008 1.95646 A7 1.79292 0.00002 0.00016 -0.00016 -0.00001 1.79291 A8 1.79109 -0.00007 0.00026 -0.00042 -0.00016 1.79093 A9 1.87355 -0.00001 0.00012 -0.00016 -0.00005 1.87350 A10 1.90458 0.00005 -0.00004 0.00032 0.00028 1.90486 A11 1.93218 -0.00001 0.00004 -0.00003 0.00000 1.93218 A12 1.91989 -0.00004 0.00009 -0.00031 -0.00022 1.91967 A13 1.90776 0.00002 -0.00006 0.00004 -0.00003 1.90773 A14 1.92524 -0.00001 -0.00013 0.00014 0.00001 1.92525 A15 1.94044 0.00002 -0.00004 0.00012 0.00007 1.94051 A16 1.96864 -0.00001 0.00006 -0.00010 -0.00005 1.96860 A17 1.85571 -0.00001 0.00004 -0.00011 -0.00007 1.85564 A18 1.91973 -0.00002 0.00004 -0.00008 -0.00005 1.91968 A19 1.90248 -0.00000 -0.00001 0.00002 0.00000 1.90248 A20 1.87354 0.00002 -0.00008 0.00017 0.00009 1.87364 A21 1.94436 0.00005 -0.00004 0.00019 0.00015 1.94452 A22 1.89395 -0.00001 0.00003 -0.00002 0.00001 1.89396 A23 1.87779 -0.00001 0.00001 -0.00008 -0.00007 1.87772 A24 1.89454 -0.00000 -0.00005 0.00013 0.00007 1.89461 A25 1.94549 -0.00002 -0.00001 -0.00007 -0.00008 1.94541 A26 1.90687 -0.00000 0.00007 -0.00016 -0.00009 1.90677 A27 2.14756 0.00002 -0.00009 0.00014 0.00005 2.14761 A28 2.10576 -0.00000 0.00006 -0.00007 -0.00001 2.10575 A29 2.02985 -0.00001 0.00004 -0.00007 -0.00003 2.02982 A30 1.92282 0.00003 -0.00014 0.00028 0.00014 1.92297 A31 1.93081 -0.00000 0.00003 -0.00004 -0.00002 1.93079 A32 1.92067 -0.00001 0.00005 -0.00011 -0.00006 1.92061 A33 1.90011 -0.00001 0.00002 -0.00004 -0.00002 1.90009 A34 1.89691 -0.00001 0.00002 -0.00005 -0.00003 1.89688 A35 1.89183 0.00000 0.00002 -0.00004 -0.00002 1.89181 A36 1.98244 0.00001 -0.00005 0.00009 0.00004 1.98248 A37 2.11014 -0.00003 0.00006 -0.00013 -0.00007 2.11007 A38 2.19033 0.00001 -0.00001 0.00004 0.00003 2.19036 A39 2.08241 -0.00001 -0.00004 0.00004 -0.00001 2.08240 A40 2.04270 -0.00001 0.00006 -0.00010 -0.00003 2.04267 A41 2.15808 0.00002 -0.00002 0.00006 0.00004 2.15812 A42 2.13378 0.00000 -0.00003 0.00005 0.00002 2.13380 A43 2.05488 0.00002 -0.00006 0.00012 0.00007 2.05495 A44 2.09449 -0.00002 0.00008 -0.00017 -0.00008 2.09440 A45 2.00060 0.00000 -0.00001 0.00002 0.00001 2.00061 A46 2.07608 0.00000 -0.00004 0.00009 0.00004 2.07612 A47 2.20649 -0.00000 0.00006 -0.00011 -0.00005 2.20644 A48 2.04888 -0.00001 0.00001 -0.00003 -0.00002 2.04886 A49 2.11100 0.00000 0.00000 -0.00000 0.00000 2.11100 A50 2.12331 0.00000 -0.00002 0.00003 0.00001 2.12332 A51 2.06711 -0.00000 0.00002 -0.00003 -0.00001 2.06710 A52 2.12196 -0.00000 0.00001 -0.00002 -0.00001 2.12196 A53 2.09411 0.00000 -0.00003 0.00005 0.00002 2.09413 A54 1.92741 0.00005 -0.00013 0.00024 0.00011 1.92752 A55 2.14424 -0.00005 0.00009 -0.00025 -0.00015 2.14409 A56 2.21150 0.00001 0.00003 0.00001 0.00004 2.21154 A57 1.92206 0.00003 -0.00005 0.00011 0.00006 1.92213 A58 2.10787 -0.00003 0.00007 -0.00016 -0.00009 2.10778 A59 2.25325 -0.00000 -0.00002 0.00005 0.00003 2.25327 A60 2.06911 0.00001 -0.00001 0.00003 0.00002 2.06913 A61 2.08542 -0.00001 0.00002 -0.00005 -0.00003 2.08539 A62 2.12866 -0.00000 -0.00002 0.00002 0.00001 2.12866 A63 2.12563 0.00000 0.00005 -0.00008 -0.00004 2.12560 A64 2.08430 0.00000 -0.00004 0.00007 0.00003 2.08433 A65 2.07325 -0.00000 -0.00000 0.00001 0.00000 2.07326 A66 2.00273 0.00002 -0.00025 0.00035 0.00010 2.00283 A67 2.12282 -0.00001 0.00013 -0.00019 -0.00006 2.12277 A68 2.15762 -0.00001 0.00012 -0.00016 -0.00004 2.15758 A69 2.10934 -0.00000 -0.00000 -0.00000 -0.00001 2.10933 A70 2.10066 0.00001 -0.00003 0.00007 0.00004 2.10070 A71 2.07316 -0.00001 0.00003 -0.00006 -0.00003 2.07313 A72 2.10931 0.00002 -0.00003 0.00007 0.00004 2.10935 A73 2.07262 -0.00000 -0.00005 0.00008 0.00003 2.07266 A74 2.10125 -0.00002 0.00007 -0.00015 -0.00007 2.10118 A75 2.09131 -0.00001 0.00005 -0.00010 -0.00005 2.09125 A76 2.09994 -0.00000 0.00002 -0.00005 -0.00002 2.09992 A77 2.09193 0.00001 -0.00007 0.00015 0.00008 2.09201 A78 2.09117 -0.00002 0.00006 -0.00014 -0.00008 2.09109 A79 2.10037 0.00001 0.00000 0.00001 0.00001 2.10038 A80 2.09164 0.00001 -0.00006 0.00013 0.00007 2.09171 A81 2.09198 0.00002 -0.00008 0.00017 0.00010 2.09207 A82 2.09453 0.00001 0.00005 -0.00008 -0.00002 2.09451 A83 2.09667 -0.00004 0.00003 -0.00010 -0.00007 2.09660 A84 3.14252 -0.00014 -0.00124 -0.00049 -0.00174 3.14079 A85 3.14140 -0.00001 -0.00028 0.00034 0.00006 3.14145 D1 0.00651 0.00000 0.00007 -0.00010 -0.00003 0.00648 D2 3.12457 -0.00000 -0.00001 -0.00010 -0.00011 3.12447 D3 -0.00454 0.00000 0.00000 0.00005 0.00005 -0.00449 D4 3.13246 0.00000 0.00003 0.00002 0.00005 3.13250 D5 -2.80517 0.00002 -0.00021 0.00024 0.00003 -2.80514 D6 -0.72506 -0.00000 -0.00006 -0.00005 -0.00010 -0.72516 D7 1.39702 0.00001 -0.00023 0.00032 0.00009 1.39711 D8 3.10263 0.00001 -0.00000 0.00036 0.00035 3.10298 D9 0.00096 0.00000 0.00007 -0.00007 -0.00000 0.00095 D10 -0.98861 -0.00002 0.00028 -0.00074 -0.00047 -0.98908 D11 1.09611 0.00000 0.00021 -0.00048 -0.00028 1.09584 D12 -3.12585 -0.00001 0.00031 -0.00072 -0.00042 -3.12627 D13 2.10361 -0.00001 0.00018 -0.00021 -0.00003 2.10358 D14 -2.09485 0.00001 0.00011 0.00005 0.00016 -2.09469 D15 -0.03363 -0.00000 0.00022 -0.00019 0.00002 -0.03361 D16 -0.00624 -0.00000 -0.00014 0.00025 0.00011 -0.00613 D17 -3.14028 -0.00001 -0.00003 -0.00000 -0.00003 -3.14032 D18 -3.10256 -0.00001 -0.00005 -0.00024 -0.00029 -3.10286 D19 0.04659 -0.00001 0.00005 -0.00049 -0.00044 0.04615 D20 -0.00652 -0.00000 -0.00012 0.00013 0.00001 -0.00651 D21 -3.12331 0.00000 -0.00004 0.00012 0.00008 -3.12322 D22 0.00295 0.00000 0.00012 -0.00009 0.00004 0.00298 D23 -3.13413 0.00000 0.00001 0.00002 0.00002 -3.13411 D24 0.00466 -0.00000 0.00002 -0.00013 -0.00011 0.00455 D25 3.14116 -0.00000 -0.00004 0.00008 0.00004 3.14119 D26 0.00842 -0.00000 0.00014 -0.00030 -0.00017 0.00826 D27 -3.14109 0.00000 0.00003 -0.00004 -0.00001 -3.14110 D28 -0.00827 0.00000 -0.00010 0.00027 0.00017 -0.00809 D29 3.13854 0.00000 -0.00004 0.00006 0.00003 3.13856 D30 -0.91575 0.00002 0.00005 0.00013 0.00018 -0.91557 D31 1.25011 0.00001 0.00010 0.00003 0.00013 1.25024 D32 -2.98420 0.00002 0.00007 0.00011 0.00018 -2.98403 D33 -2.98601 -0.00001 -0.00002 0.00002 -0.00001 -2.98602 D34 -0.82016 -0.00003 0.00003 -0.00008 -0.00005 -0.82021 D35 1.22872 -0.00002 -0.00001 -0.00000 -0.00001 1.22871 D36 1.18086 0.00001 0.00013 0.00001 0.00014 1.18099 D37 -2.93648 -0.00000 0.00018 -0.00009 0.00009 -2.93638 D38 -0.88760 0.00001 0.00014 -0.00001 0.00013 -0.88747 D39 1.16994 0.00001 -0.00008 0.00020 0.00012 1.17007 D40 -0.91443 -0.00000 -0.00006 0.00002 -0.00003 -0.91446 D41 -3.01547 0.00001 -0.00010 0.00018 0.00009 -3.01538 D42 -3.06216 0.00001 0.00010 0.00001 0.00010 -3.06205 D43 1.13666 -0.00001 0.00011 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-0.00032 -0.00018 1.06414 D62 -1.02576 -0.00000 0.00007 -0.00017 -0.00010 -1.02586 D63 1.92626 -0.00000 -0.00005 0.00003 -0.00002 1.92624 D64 -1.24183 -0.00001 -0.00014 0.00004 -0.00010 -1.24193 D65 -2.17972 0.00001 -0.00004 0.00004 0.00001 -2.17972 D66 0.93538 0.00000 -0.00013 0.00005 -0.00008 0.93530 D67 -0.11207 0.00000 -0.00008 0.00011 0.00004 -0.11203 D68 3.00303 0.00000 -0.00017 0.00012 -0.00005 3.00299 D69 -0.00043 0.00001 0.00005 0.00003 0.00008 -0.00035 D70 -3.14141 0.00000 -0.00006 0.00014 0.00008 -3.14133 D71 3.13618 0.00000 0.00013 -0.00011 0.00002 3.13620 D72 -0.00481 0.00000 0.00003 -0.00000 0.00003 -0.00478 D73 3.14052 -0.00000 -0.00001 -0.00001 -0.00002 3.14050 D74 0.00752 0.00000 0.00003 -0.00006 -0.00002 0.00750 D75 0.00378 -0.00000 -0.00010 0.00013 0.00003 0.00382 D76 -3.12922 0.00000 -0.00005 0.00008 0.00003 -3.12919 D77 -3.13877 -0.00000 -0.00006 0.00002 -0.00005 -3.13881 D78 0.00288 -0.00000 -0.00006 0.00005 -0.00002 0.00287 D79 0.00223 -0.00000 0.00004 -0.00009 -0.00005 0.00218 D80 -3.13931 -0.00000 0.00004 -0.00006 -0.00002 -3.13933 D81 -0.00032 -0.00000 0.00009 -0.00016 -0.00007 -0.00039 D82 -3.14102 0.00000 0.00001 0.00001 0.00002 -3.14100 D83 3.13249 -0.00000 0.00004 -0.00011 -0.00007 3.13242 D84 -0.00821 -0.00000 -0.00004 0.00006 0.00002 -0.00818 D85 0.00200 -0.00000 -0.00007 0.00001 -0.00006 0.00194 D86 -3.13450 -0.00000 -0.00010 0.00005 -0.00006 -3.13456 D87 3.13868 -0.00000 0.00006 -0.00010 -0.00005 3.13864 D88 0.00218 -0.00000 0.00003 -0.00007 -0.00004 0.00214 D89 -3.03921 -0.00001 0.00005 -0.00054 -0.00049 -3.03970 D90 0.10308 -0.00001 0.00011 -0.00069 -0.00058 0.10250 D91 0.10748 -0.00001 -0.00008 -0.00042 -0.00050 0.10698 D92 -3.03342 -0.00001 -0.00002 -0.00057 -0.00059 -3.03401 D93 -3.14155 -0.00000 0.00007 -0.00012 -0.00005 3.14159 D94 0.00159 -0.00000 -0.00004 0.00005 0.00001 0.00160 D95 -0.00001 -0.00000 0.00006 -0.00015 -0.00008 -0.00010 D96 -3.14006 -0.00000 -0.00005 0.00003 -0.00002 -3.14008 D97 3.14065 0.00000 -0.00013 0.00024 0.00011 3.14076 D98 -0.00250 0.00000 -0.00002 0.00006 0.00005 -0.00245 D99 -0.00183 0.00000 -0.00005 0.00007 0.00002 -0.00180 D100 3.13821 -0.00000 0.00006 -0.00011 -0.00004 3.13817 D101 -3.13611 -0.00000 0.00005 -0.00014 -0.00009 -3.13620 D102 0.01344 -0.00000 0.00007 -0.00023 -0.00016 0.01328 D103 0.00479 0.00000 -0.00001 0.00001 -0.00000 0.00479 D104 -3.12885 -0.00000 0.00001 -0.00007 -0.00007 -3.12891 D105 3.13708 0.00000 -0.00005 0.00014 0.00009 3.13717 D106 -0.00254 0.00000 -0.00005 0.00014 0.00009 -0.00244 D107 -0.00384 -0.00000 0.00001 -0.00001 -0.00000 -0.00384 D108 3.13973 -0.00000 0.00001 -0.00001 0.00000 3.13974 D109 -0.00247 -0.00000 0.00001 -0.00001 -0.00000 -0.00247 D110 -3.14029 -0.00000 0.00001 -0.00002 -0.00001 -3.14030 D111 3.13129 0.00000 -0.00002 0.00008 0.00006 3.13135 D112 -0.00653 0.00000 -0.00001 0.00007 0.00005 -0.00648 D113 0.00057 0.00000 0.00000 0.00000 0.00001 0.00058 D114 -3.13972 -0.00000 0.00000 -0.00001 -0.00000 -3.13972 D115 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D116 -0.00013 -0.00000 -0.00000 -0.00001 -0.00001 -0.00015 D117 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D118 -3.14096 0.00000 -0.00000 0.00002 0.00002 -3.14094 D119 3.13696 0.00000 0.00000 0.00001 0.00002 3.13698 D120 -0.00312 0.00000 -0.00000 0.00003 0.00003 -0.00310 D121 0.00181 -0.00000 -0.00001 0.00000 -0.00001 0.00180 D122 -3.14129 -0.00000 -0.00000 -0.00002 -0.00002 -3.14131 D123 -3.14107 0.00000 -0.00001 0.00001 0.00000 -3.14107 D124 -0.00099 -0.00000 0.00000 -0.00001 -0.00001 -0.00099 Item Value Threshold Converged? Maximum Force 0.000135 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.003530 0.000006 NO RMS Displacement 0.000741 0.000004 NO Predicted change in Energy=-2.875044D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747001 -1.706147 2.572655 2 9 0 -3.564212 -1.100208 1.743190 3 9 0 -7.000517 -1.093145 -1.427281 4 8 0 -0.861257 0.272454 -1.259960 5 7 0 -2.120385 2.034249 0.718621 6 7 0 1.546738 -1.026547 0.237585 7 7 0 -1.817609 2.732202 -0.395786 8 7 0 -3.499997 3.732720 0.720223 9 7 0 8.638360 0.955541 -1.670873 10 6 0 -1.550971 -0.215075 -0.139006 11 6 0 -0.886540 -1.567900 0.263734 12 6 0 -1.421550 0.802197 1.017673 13 6 0 -3.028015 -0.455513 -0.473536 14 6 0 -0.802413 -2.519582 -0.930782 15 6 0 0.476183 -1.388592 0.875406 16 6 0 -3.962030 -0.882796 0.470379 17 6 0 -3.505603 -0.256736 -1.770341 18 6 0 2.646948 -0.971633 1.062251 19 6 0 -5.297983 -1.103989 0.182099 20 6 0 -4.837951 -0.465906 -2.111055 21 6 0 -3.125572 2.641314 1.366974 22 6 0 2.399032 -1.307921 2.369957 23 6 0 -5.713564 -0.886368 -1.122801 24 6 0 3.941357 -0.567657 0.495574 25 6 0 -2.674689 3.738948 -0.350990 26 6 0 5.122757 -0.606712 1.250336 27 6 0 4.004227 -0.129576 -0.834836 28 6 0 6.330898 -0.215615 0.698893 29 6 0 5.207745 0.263119 -1.397483 30 6 0 6.380398 0.223311 -0.631873 31 6 0 7.625180 0.627088 -1.205230 32 1 0 -1.531734 -2.011845 1.028402 33 1 0 -0.362467 1.030377 1.163324 34 1 0 -1.834706 0.406056 1.945331 35 1 0 -0.143069 -2.106373 -1.695413 36 1 0 -1.792128 -2.679329 -1.366251 37 1 0 -0.405712 -3.486888 -0.611871 38 1 0 -1.053153 1.227774 -1.323451 39 1 0 -2.796876 0.064105 -2.525493 40 1 0 -5.986614 -1.434081 0.950607 41 1 0 -5.196876 -0.308657 -3.121857 42 1 0 -3.539867 2.263716 2.291541 43 1 0 3.081726 -1.338261 3.207108 44 1 0 -2.695269 4.500692 -1.118265 45 1 0 5.105425 -0.952569 2.278637 46 1 0 3.090844 -0.101262 -1.418359 47 1 0 7.239591 -0.250485 1.290306 48 1 0 5.246518 0.602321 -2.427240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431899 0.000000 3 F 8.740670 4.675482 0.000000 4 O 4.603291 4.267209 6.291532 0.000000 5 N 5.064573 3.599889 6.180711 2.933276 0.000000 6 N 2.560076 5.328609 8.708145 3.119051 4.800797 7 N 5.923496 4.723685 6.523787 2.777007 1.349339 8 N 7.144912 4.940423 6.336749 4.780953 2.188181 9 N 9.346960 12.836849 15.774376 9.533005 11.073567 10 C 3.854488 2.894695 5.668176 1.403541 2.473705 11 C 2.831729 3.094746 6.361261 2.389389 3.834680 12 C 3.662291 2.955760 6.379263 2.404614 1.447671 13 C 5.009402 2.370024 4.134850 2.417279 2.905846 14 C 3.916176 4.097838 6.379477 2.811989 5.019458 15 C 1.747810 4.142584 7.828838 3.017881 4.299137 16 C 5.222303 1.351139 3.588560 3.734095 3.458675 17 C 6.248764 3.613831 3.609944 2.744649 3.655458 18 C 2.535869 6.249697 9.964243 4.387245 5.646315 19 C 6.528337 2.333020 2.342829 4.864017 4.498169 20 C 7.393715 4.108522 2.353225 4.133235 4.652205 21 C 5.945663 3.785886 6.063765 4.199929 1.341377 22 C 1.711396 5.999688 10.139856 5.128681 5.858510 23 C 7.487812 3.588780 1.338550 4.990647 4.983149 24 C 3.976724 7.627169 11.121966 5.181967 6.600332 25 C 7.064327 5.347361 6.574216 4.016384 2.087419 26 C 4.701545 8.714922 12.424976 6.548507 7.727904 27 C 4.970523 8.054167 11.062724 4.900541 6.678791 28 C 6.075572 9.989307 13.528389 7.470101 8.745654 29 C 6.287944 9.416459 12.283404 6.070567 7.830472 30 C 6.762172 10.309601 13.469024 7.269008 8.795830 31 C 8.186925 11.699539 14.728188 8.494020 10.032813 32 H 2.769621 2.339437 6.064815 3.302145 4.100408 33 H 3.271957 3.889320 7.435341 2.587575 2.072629 34 H 3.394134 2.302364 6.348836 3.352513 2.058505 35 H 4.378220 4.953845 6.937084 2.522743 5.184795 36 H 4.786360 3.911844 5.444908 3.096908 5.164520 37 H 3.826355 4.606373 7.063028 3.841899 5.932391 38 H 5.198854 4.596651 6.385029 0.976469 2.441197 39 H 6.456312 4.490666 4.496210 2.321982 3.855306 40 H 6.931568 2.570543 2.607410 5.836792 5.199121 41 H 8.349259 5.192381 2.596176 4.754150 5.450072 42 H 5.849451 3.408411 6.088863 4.873728 2.131117 43 H 2.447204 6.809420 11.099066 6.172212 6.680445 44 H 7.999810 6.349257 7.065527 4.611038 3.128575 45 H 4.432853 8.687411 12.661257 7.044405 7.972895 46 H 4.898720 7.435258 10.139995 3.972890 6.023620 47 H 6.776215 10.846625 14.521572 8.508881 9.651734 48 H 7.111514 9.895456 12.404209 6.227060 8.137452 6 7 8 9 10 6 N 0.000000 7 N 5.084111 0.000000 8 N 6.953639 2.253207 0.000000 9 N 7.606707 10.682212 12.679502 0.000000 10 C 3.224299 2.970433 4.485762 10.370122 0.000000 11 C 2.492908 4.448902 5.927487 10.041622 1.560065 12 C 3.572615 2.424798 3.605049 10.414105 1.545800 13 C 4.664776 3.410667 4.380539 11.812239 1.533421 14 C 3.018733 5.375693 7.006715 10.087240 2.549117 15 C 1.297683 4.884501 6.485516 8.865643 2.552552 16 C 5.515558 4.291502 4.645307 12.912563 2.574957 17 C 5.490950 3.697630 4.703052 12.204727 2.546287 18 C 1.376064 5.981349 7.748087 6.861558 4.431470 19 C 6.845384 5.211843 5.188071 14.209040 3.864372 20 C 6.826030 4.721494 5.237816 13.558216 3.841371 21 C 6.046421 2.196896 1.322742 12.266232 3.592535 22 C 2.313566 6.461578 7.932731 7.770507 4.805386 23 C 7.387982 5.366662 5.443582 14.480011 4.329626 24 C 2.451803 6.696961 8.597526 5.392167 5.540097 25 C 6.393497 1.322925 1.352283 11.724953 4.116063 26 C 3.740299 7.875706 9.667656 4.830482 6.828052 27 C 2.827348 6.502024 8.581895 4.832352 5.599261 28 C 4.874280 8.734192 10.594164 3.508815 7.926281 29 C 4.211847 7.513679 9.609765 3.510457 6.891493 30 C 5.067777 8.576572 10.571959 2.591154 7.958750 31 C 6.462482 9.708397 11.709905 1.162428 9.276196 32 H 3.327642 4.961453 6.080218 10.932625 2.142800 33 H 2.955164 2.728455 4.164503 9.436798 2.158647 34 H 4.050051 3.300315 3.916730 11.093421 2.193346 35 H 2.785310 5.282511 7.155367 9.299968 2.825173 36 H 4.056108 5.497920 6.955901 11.049894 2.763483 37 H 3.253754 6.381005 7.966920 10.131727 3.498568 38 H 3.778654 1.925684 4.054430 9.701558 1.931980 39 H 5.262233 3.551528 4.948513 11.501724 2.706574 40 H 7.577986 6.045766 5.738656 15.048997 4.727384 41 H 7.568193 5.300729 5.828697 13.968440 4.711558 42 H 6.396726 3.226046 2.151418 12.873276 4.000958 43 H 3.357293 7.317991 8.672861 7.741603 5.824079 44 H 7.098120 2.102336 2.148816 11.888002 4.950437 45 H 4.103123 8.286041 9.921385 5.632153 7.120148 46 H 2.445929 5.759087 7.919100 5.652922 4.816238 47 H 5.841153 9.683605 11.468638 3.489933 8.906074 48 H 4.841784 7.652783 9.808540 3.493057 7.218727 11 12 13 14 15 11 C 0.000000 12 C 2.544017 0.000000 13 C 2.523269 2.527107 0.000000 14 C 1.529590 3.900516 3.069651 0.000000 15 C 1.504429 2.901928 3.869068 2.485209 0.000000 16 C 3.157643 3.097220 1.394966 3.824330 4.485266 17 C 3.565965 3.638356 1.396175 3.623889 4.912809 18 C 3.671335 4.438597 5.901714 4.273924 2.218330 19 C 4.436519 4.399825 2.450129 4.842784 5.822599 20 C 4.740007 4.803001 2.440788 4.679337 6.165251 21 C 4.893658 2.531413 3.603794 6.108322 5.427193 22 C 3.911362 4.569258 6.185863 4.755235 2.436707 23 C 5.068246 5.084708 2.796311 5.179156 6.523651 24 C 4.935871 5.559664 7.037321 5.324270 3.581290 25 C 5.633648 3.473917 4.211099 6.558259 6.141962 26 C 6.165137 6.698292 8.332448 6.597272 4.726792 27 C 5.214905 5.808533 7.049057 5.368904 4.117906 28 C 7.355912 7.825472 9.435115 7.671260 5.973669 29 C 6.576669 7.076096 8.318524 6.639521 5.502895 30 C 7.537833 7.995405 9.434198 7.694516 6.303164 31 C 8.912082 9.317472 10.733031 9.000065 7.713635 32 H 1.094569 2.816219 2.629990 2.151304 2.107981 33 H 2.799099 1.093132 3.462993 4.145002 2.576362 34 H 2.761030 1.090034 2.831467 4.230486 3.115398 35 H 2.163553 4.177935 3.541362 1.090934 2.740035 36 H 2.170764 4.235735 2.696241 1.093018 3.440387 37 H 2.163422 4.699318 4.010592 1.093049 2.718929 38 H 3.219116 2.407840 2.730547 3.776206 3.744223 39 H 3.754012 3.871734 2.129308 3.632688 4.938558 40 H 5.147859 5.083822 3.426235 5.620843 6.463394 41 H 5.623781 5.711636 3.426241 5.385193 7.023387 42 H 5.082659 2.871592 3.911757 6.384117 5.610120 43 H 4.946040 5.445611 7.187163 5.796911 3.496887 44 H 6.481452 4.456843 5.009027 7.273396 6.979720 45 H 6.351544 6.875365 8.600835 6.903510 4.856857 46 H 4.560707 5.206937 6.201502 4.609063 3.708778 47 H 8.295989 8.729137 10.420024 8.646147 6.871035 48 H 7.040284 7.508030 8.567606 6.969594 6.134110 16 17 18 19 20 16 C 0.000000 17 C 2.370886 0.000000 18 C 6.636023 6.810914 0.000000 19 C 1.384486 2.782532 7.994631 0.000000 20 C 2.757686 1.391039 8.145511 2.424322 0.000000 21 C 3.731340 4.287874 6.816761 4.488941 4.968273 22 C 6.652236 7.287783 1.372825 8.004521 8.553502 23 C 2.367721 2.385547 8.641752 1.386662 1.385688 24 C 7.909707 7.790267 1.469630 9.260201 9.158663 25 C 4.867484 4.320933 7.246147 5.533524 5.045624 26 C 9.122385 9.148529 2.509616 10.487146 10.513538 27 C 8.107539 7.568943 2.479961 9.408228 8.940133 28 C 10.317060 10.141773 3.778237 11.674209 11.519620 29 C 9.427980 8.736802 3.759332 10.711413 10.097360 30 C 10.459648 9.962910 4.270432 11.781717 11.336417 31 C 11.804696 11.180108 5.699137 13.112187 12.543715 32 H 2.737239 3.848315 4.306341 3.965483 4.814269 33 H 4.134883 4.488023 3.615915 5.466044 5.743725 34 H 2.891735 4.127639 4.771067 4.169353 5.121920 35 H 4.557660 3.838413 4.083692 5.577004 4.990573 36 H 3.362918 2.994703 5.340342 4.143682 3.838100 37 H 4.538718 4.624420 4.295105 5.499355 5.569437 38 H 4.016702 2.901378 4.921352 5.071724 4.220612 39 H 3.351037 1.084199 6.601506 3.866657 2.149107 40 H 2.152551 3.865890 8.646659 1.083410 3.410361 41 H 3.841697 2.165570 8.914700 3.399838 1.084101 42 H 3.659971 4.780453 7.089098 4.345360 5.340291 43 H 7.570444 8.326920 2.218977 8.912075 9.579412 44 H 5.754165 4.869801 7.952375 6.314865 5.499437 45 H 9.246265 9.540871 2.743003 10.613637 10.880118 46 H 7.343103 6.607661 2.666087 8.598799 7.967345 47 H 11.249374 11.172591 4.654506 12.615362 12.549210 48 H 9.767248 8.818681 4.627272 10.995756 10.145817 21 22 23 24 25 21 C 0.000000 22 C 6.864670 0.000000 23 C 5.034006 8.842583 0.000000 24 C 7.810142 2.537729 9.794805 0.000000 25 C 2.087941 7.656180 5.587843 7.939495 0.000000 26 C 8.865564 3.027198 11.096659 1.402461 9.069133 27 C 7.959890 3.773043 9.751468 1.402091 7.733532 28 C 9.901172 4.409666 12.199899 2.423877 9.891482 29 C 9.096275 4.954860 10.985069 2.424374 8.678093 30 C 10.010275 5.216026 12.154682 2.801015 9.717674 31 C 11.236192 6.621091 13.424582 4.229740 10.793549 32 H 4.930197 4.212624 4.835501 5.685447 6.023345 33 H 3.204893 3.814378 6.126542 4.639235 3.869867 34 H 2.645224 4.587217 5.111685 6.034303 4.133622 35 H 6.388590 4.860765 5.731205 4.883708 6.510327 36 H 6.128445 5.779778 4.318754 6.387363 6.557740 37 H 6.990588 4.637433 5.932710 5.352135 7.578193 38 H 3.678506 5.655846 5.121454 5.610486 3.143414 39 H 4.679887 7.269480 3.373131 7.411460 4.271751 40 H 4.996775 8.505853 2.161843 9.976089 6.278792 41 H 5.756929 9.426366 2.144048 9.831591 5.515635 42 H 1.081223 6.930603 5.128910 8.198224 3.147667 43 H 7.599583 1.080653 9.813737 2.947068 8.460167 44 H 3.133506 8.477003 6.174993 8.505142 1.081383 45 H 9.027538 2.731149 11.341282 2.163915 9.458089 46 H 7.343272 4.035589 8.844283 2.145702 7.009127 47 H 10.761273 5.070979 13.191347 3.407425 10.812140 48 H 9.415172 5.896635 11.137376 3.408099 8.768966 26 27 28 29 30 26 C 0.000000 27 C 2.413858 0.000000 28 C 1.384431 2.788032 0.000000 29 C 2.788327 1.385364 2.425995 0.000000 30 C 2.411080 2.410790 1.402157 1.401020 0.000000 31 C 3.716744 3.717664 2.451734 2.452229 1.428726 32 H 6.804845 6.136894 8.071927 7.515382 8.387745 33 H 5.724973 4.940259 6.824173 6.178485 7.024266 34 H 7.065056 6.489174 8.283548 7.796855 8.611812 35 H 6.217342 4.674225 7.156809 5.859561 7.008149 36 H 7.678405 6.354635 8.736033 7.593234 8.703724 37 H 6.505935 5.546965 7.602713 6.796369 7.734161 38 H 6.937693 5.259110 7.790857 6.335210 7.532921 39 H 8.799287 7.010766 9.684583 8.086159 9.371952 40 H 11.144169 10.232617 12.380191 11.563204 12.577526 41 H 11.211589 9.482765 12.144808 10.562033 11.853956 42 H 9.185016 8.509726 10.301243 9.702164 10.541406 43 H 2.920605 4.318476 4.255420 5.318517 5.296935 44 H 9.634177 8.148801 10.344916 8.971767 10.044913 45 H 1.085045 3.403479 2.130840 3.873270 3.388114 46 H 3.392062 1.084237 3.872181 2.148133 3.397804 47 H 2.146970 3.872780 1.084761 3.408283 2.158116 48 H 3.873195 2.148188 3.408461 1.084879 2.157006 31 32 33 34 35 31 C 0.000000 32 H 9.787858 0.000000 33 H 8.341174 3.261979 0.000000 34 H 9.973181 2.603612 1.780113 0.000000 35 H 8.249713 3.058840 4.249673 4.735922 0.000000 36 H 9.982185 2.499541 4.712176 4.526366 1.776520 37 H 9.042792 2.476727 4.853748 4.871993 1.774504 38 H 8.699900 4.031797 2.588447 3.459910 3.476082 39 H 10.520422 4.305847 4.524090 4.585953 3.527421 40 H 13.934740 4.492863 6.144089 4.649077 6.449839 41 H 12.998238 5.792993 6.597522 6.123022 5.550450 42 H 11.813730 4.889635 3.590246 2.545257 6.821416 43 H 6.631312 5.146308 4.652952 5.367124 5.918108 44 H 11.023793 6.955223 4.763475 5.185772 7.106345 45 H 4.580591 6.836449 5.922318 7.079716 6.683639 46 H 4.597403 5.568232 4.457696 5.986053 3.815157 47 H 2.673296 8.950259 7.710254 9.121566 8.176949 48 H 2.674313 8.044877 6.673537 8.324761 6.076203 36 37 38 39 40 36 H 0.000000 37 H 1.772961 0.000000 38 H 3.976603 4.811815 0.000000 39 H 3.143214 4.689261 2.416526 0.000000 40 H 4.950978 6.148318 6.049450 4.949976 0.000000 41 H 4.504947 6.273471 4.771303 2.500921 4.298282 42 H 6.392787 7.163949 4.508335 5.347348 4.632319 43 H 6.816782 5.600304 6.648888 8.329903 9.345360 44 H 7.240847 8.324658 3.667511 4.655525 7.094696 45 H 7.990191 6.719408 7.460363 9.303744 11.181630 46 H 5.522008 4.933436 4.352936 5.993191 9.475687 47 H 9.722578 8.517231 8.819669 10.741971 13.283403 48 H 7.838206 7.208668 6.426150 8.061980 11.905463 41 42 43 44 45 41 H 0.000000 42 H 6.218332 0.000000 43 H 10.471443 7.593286 0.000000 44 H 5.779468 4.164634 9.283097 0.000000 45 H 11.649780 9.224192 2.259685 10.105831 0.000000 46 H 8.463523 7.957563 4.788026 7.399130 4.295468 47 H 13.196070 11.113972 4.705872 11.272814 2.454462 48 H 10.506039 10.110771 6.340194 8.943304 4.958112 46 47 48 46 H 0.000000 47 H 4.956938 0.000000 48 H 2.481894 4.303459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758880 0.0626008 0.0597024 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7740512649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000008 0.000115 0.000060 Rot= 1.000000 -0.000011 0.000002 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3539 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2731 1897. Error on total polarization charges = 0.00853 SCF Done: E(RPBE1PBE) = -1793.74681238 A.U. after 7 cycles NFock= 7 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 0.000026954 -0.000014084 0.000038441 2 9 0.000000260 -0.000003686 0.000003562 3 9 -0.000001589 0.000001573 -0.000004181 4 8 -0.000050688 0.000038608 0.000007380 5 7 0.000006869 -0.000015777 -0.000019673 6 7 -0.000014767 -0.000001116 -0.000014948 7 7 -0.000005914 -0.000008817 0.000013847 8 7 -0.000007850 0.000030111 0.000029247 9 7 0.000015212 0.000018216 -0.000014512 10 6 0.000004804 0.000020023 -0.000020636 11 6 0.000003996 -0.000006938 0.000017425 12 6 -0.000004014 -0.000004074 0.000008346 13 6 0.000009298 -0.000004004 0.000059869 14 6 0.000001689 0.000016481 0.000017269 15 6 0.000002591 0.000008535 -0.000053141 16 6 0.000021438 0.000014253 -0.000038141 17 6 -0.000010047 -0.000001798 -0.000010252 18 6 0.000034675 0.000009193 0.000010646 19 6 -0.000016629 -0.000003835 -0.000012095 20 6 0.000023896 0.000011083 -0.000009833 21 6 -0.000009985 -0.000003002 0.000010699 22 6 -0.000025288 -0.000008452 -0.000015130 23 6 -0.000008972 -0.000009867 0.000027929 24 6 -0.000022458 0.000000582 -0.000011229 25 6 0.000015786 -0.000016623 -0.000033250 26 6 -0.000020675 -0.000005844 0.000007654 27 6 0.000001809 -0.000018572 0.000029537 28 6 0.000035804 0.000012201 -0.000020116 29 6 0.000001885 0.000010551 -0.000019270 30 6 -0.000008306 0.000003741 0.000011102 31 6 -0.000010007 -0.000025440 0.000020169 32 1 -0.000009671 -0.000001960 -0.000004735 33 1 -0.000004501 0.000001662 -0.000000891 34 1 0.000008551 -0.000006760 -0.000000165 35 1 0.000000220 -0.000002241 -0.000005424 36 1 -0.000001508 -0.000000488 -0.000002824 37 1 0.000003117 -0.000000768 -0.000001302 38 1 0.000025609 -0.000020946 0.000007194 39 1 -0.000005663 0.000001548 -0.000004377 40 1 0.000003136 0.000000724 -0.000000691 41 1 0.000000243 0.000002188 0.000002899 42 1 0.000003478 -0.000019885 -0.000004053 43 1 -0.000007904 -0.000006884 -0.000000446 44 1 -0.000001007 0.000003474 0.000005478 45 1 0.000004133 0.000005584 -0.000008884 46 1 -0.000003959 0.000002072 -0.000001392 47 1 -0.000005389 -0.000000248 -0.000005892 48 1 0.000001340 -0.000000295 0.000008789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059869 RMS 0.000015866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048434 RMS 0.000009311 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= -2.45D-07 DEPred=-2.88D-07 R= 8.53D-01 Trust test= 8.53D-01 RLast= 2.84D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00206 0.00368 0.00459 0.00684 0.00762 Eigenvalues --- 0.00977 0.01107 0.01276 0.01507 0.01636 Eigenvalues --- 0.01705 0.01740 0.01795 0.01941 0.02033 Eigenvalues --- 0.02070 0.02078 0.02138 0.02144 0.02172 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 0.02479 0.02524 0.02568 Eigenvalues --- 0.02779 0.02929 0.03869 0.04862 0.04926 Eigenvalues --- 0.05379 0.05619 0.05699 0.05826 0.05878 Eigenvalues --- 0.06765 0.07958 0.08304 0.09350 0.12792 Eigenvalues --- 0.14525 0.15810 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.16006 0.16028 0.16079 0.16374 0.16843 Eigenvalues --- 0.17805 0.18842 0.19843 0.21972 0.22301 Eigenvalues --- 0.22586 0.23113 0.23343 0.23577 0.24072 Eigenvalues --- 0.24343 0.24668 0.24876 0.24938 0.24993 Eigenvalues --- 0.25008 0.25154 0.25657 0.25792 0.26277 Eigenvalues --- 0.26828 0.27743 0.28924 0.29495 0.30475 Eigenvalues --- 0.31755 0.32993 0.33202 0.34422 0.34435 Eigenvalues --- 0.34488 0.34564 0.34654 0.34784 0.35078 Eigenvalues --- 0.35337 0.35403 0.35409 0.35472 0.35489 Eigenvalues --- 0.35535 0.35620 0.35841 0.35874 0.36030 Eigenvalues --- 0.36130 0.41087 0.41679 0.42307 0.42431 Eigenvalues --- 0.42915 0.43254 0.45148 0.45459 0.46397 Eigenvalues --- 0.46742 0.46872 0.47535 0.47621 0.47707 Eigenvalues --- 0.48158 0.48528 0.48960 0.49827 0.52247 Eigenvalues --- 0.53227 0.54302 0.55692 0.56845 0.60670 Eigenvalues --- 0.63004 0.65285 1.26321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.79723398D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37624 -0.13311 -0.10340 -0.26450 0.05265 RFO-DIIS coefs: 0.02630 0.01642 0.01133 0.00569 0.01238 Iteration 1 RMS(Cart)= 0.00106752 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30288 0.00003 0.00008 0.00006 0.00014 3.30302 R2 3.23407 -0.00002 -0.00005 -0.00004 -0.00008 3.23399 R3 2.55328 0.00000 -0.00001 0.00001 0.00001 2.55329 R4 2.52949 0.00000 -0.00001 0.00000 -0.00001 2.52948 R5 2.65231 -0.00002 -0.00003 -0.00001 -0.00003 2.65227 R6 1.84526 -0.00003 0.00002 -0.00004 -0.00003 1.84523 R7 2.54988 -0.00001 -0.00005 0.00001 -0.00004 2.54984 R8 2.73570 -0.00002 0.00001 -0.00002 -0.00002 2.73569 R9 2.53483 0.00000 0.00004 -0.00002 0.00001 2.53485 R10 2.45227 -0.00000 0.00003 -0.00002 0.00000 2.45227 R11 2.60038 0.00002 0.00006 -0.00000 0.00006 2.60044 R12 2.49997 -0.00001 -0.00001 -0.00000 -0.00001 2.49996 R13 2.49962 0.00002 -0.00000 0.00004 0.00004 2.49966 R14 2.55545 0.00003 0.00004 0.00002 0.00006 2.55550 R15 2.19667 0.00002 0.00003 -0.00000 0.00003 2.19670 R16 2.94809 0.00001 0.00007 -0.00002 0.00005 2.94814 R17 2.92114 -0.00003 0.00006 -0.00012 -0.00006 2.92108 R18 2.89775 -0.00002 0.00012 -0.00015 -0.00004 2.89771 R19 2.89051 -0.00002 0.00003 -0.00008 -0.00005 2.89045 R20 2.84296 -0.00000 0.00000 -0.00002 -0.00002 2.84294 R21 2.06844 0.00000 -0.00007 0.00006 -0.00001 2.06843 R22 2.06572 -0.00000 -0.00000 -0.00001 -0.00001 2.06571 R23 2.05987 -0.00000 -0.00004 0.00002 -0.00001 2.05985 R24 2.63610 -0.00003 0.00004 -0.00009 -0.00006 2.63605 R25 2.63839 0.00001 0.00007 -0.00002 0.00005 2.63844 R26 2.06157 0.00000 0.00002 -0.00001 0.00001 2.06158 R27 2.06550 0.00000 -0.00003 0.00002 -0.00001 2.06550 R28 2.06556 0.00000 -0.00002 0.00002 -0.00000 2.06556 R29 2.61630 0.00001 -0.00002 0.00004 0.00001 2.61631 R30 2.62868 -0.00001 -0.00002 -0.00001 -0.00003 2.62865 R31 2.04884 -0.00000 -0.00001 0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 -0.00001 0.00001 -0.00000 2.59426 R33 2.77720 -0.00001 0.00003 -0.00005 -0.00002 2.77718 R34 2.62041 -0.00001 0.00003 -0.00004 -0.00001 2.62040 R35 2.04735 -0.00000 0.00002 -0.00002 -0.00000 2.04735 R36 2.61857 0.00001 0.00002 0.00002 0.00004 2.61861 R37 2.04865 -0.00000 0.00002 -0.00002 0.00000 2.04866 R38 2.04322 -0.00000 -0.00002 0.00001 -0.00001 2.04320 R39 2.04214 -0.00000 0.00001 -0.00002 -0.00001 2.04213 R40 2.65027 0.00000 0.00005 -0.00002 0.00003 2.65030 R41 2.64957 -0.00002 0.00010 -0.00011 -0.00001 2.64956 R42 2.04352 0.00000 -0.00001 0.00001 -0.00000 2.04352 R43 2.61620 0.00003 -0.00001 0.00006 0.00004 2.61624 R44 2.05044 -0.00001 -0.00003 -0.00001 -0.00004 2.05040 R45 2.61796 0.00001 -0.00005 0.00005 0.00000 2.61796 R46 2.04891 0.00000 -0.00003 0.00003 -0.00000 2.04891 R47 2.64969 -0.00002 0.00007 -0.00008 -0.00002 2.64968 R48 2.04990 -0.00001 0.00000 -0.00002 -0.00002 2.04988 R49 2.64754 0.00000 0.00005 -0.00003 0.00002 2.64756 R50 2.05012 -0.00001 0.00001 -0.00003 -0.00002 2.05010 R51 2.69990 -0.00000 -0.00008 0.00005 -0.00003 2.69987 A1 1.56308 -0.00001 -0.00001 -0.00003 -0.00004 1.56304 A2 1.87045 0.00002 -0.00014 0.00019 0.00006 1.87051 A3 2.09729 -0.00001 0.00004 -0.00000 0.00004 2.09733 A4 1.91054 0.00001 0.00004 -0.00005 -0.00001 1.91053 A5 2.27452 0.00001 -0.00006 0.00005 -0.00001 2.27450 A6 1.95646 -0.00001 -0.00003 0.00000 -0.00003 1.95643 A7 1.79291 0.00001 -0.00009 0.00011 0.00002 1.79293 A8 1.79093 -0.00001 -0.00011 0.00006 -0.00005 1.79088 A9 1.87350 0.00001 -0.00011 0.00019 0.00008 1.87358 A10 1.90486 -0.00001 0.00003 0.00003 0.00006 1.90492 A11 1.93218 -0.00000 0.00002 -0.00004 -0.00002 1.93216 A12 1.91967 0.00000 -0.00008 0.00001 -0.00007 1.91960 A13 1.90773 -0.00000 0.00007 -0.00011 -0.00004 1.90769 A14 1.92525 0.00000 0.00006 -0.00008 -0.00002 1.92523 A15 1.94051 0.00001 0.00005 -0.00001 0.00004 1.94055 A16 1.96860 0.00001 -0.00003 0.00005 0.00003 1.96862 A17 1.85564 -0.00001 -0.00006 0.00001 -0.00006 1.85559 A18 1.91968 -0.00001 -0.00002 -0.00006 -0.00008 1.91960 A19 1.90248 -0.00000 0.00004 -0.00006 -0.00002 1.90246 A20 1.87364 0.00001 0.00003 0.00007 0.00010 1.87373 A21 1.94452 -0.00005 0.00004 -0.00015 -0.00011 1.94441 A22 1.89396 0.00001 0.00001 0.00000 0.00002 1.89398 A23 1.87772 0.00002 -0.00007 0.00014 0.00006 1.87778 A24 1.89461 0.00001 0.00008 -0.00004 0.00004 1.89465 A25 1.94541 0.00001 -0.00003 0.00003 -0.00000 1.94540 A26 1.90677 -0.00001 -0.00003 0.00002 -0.00001 1.90676 A27 2.14761 0.00002 0.00007 0.00001 0.00008 2.14769 A28 2.10575 -0.00002 -0.00003 -0.00002 -0.00005 2.10570 A29 2.02982 -0.00001 -0.00005 0.00001 -0.00004 2.02978 A30 1.92297 0.00001 0.00011 -0.00003 0.00008 1.92305 A31 1.93079 0.00000 -0.00003 0.00002 -0.00000 1.93078 A32 1.92061 -0.00000 -0.00005 0.00000 -0.00005 1.92056 A33 1.90009 -0.00000 -0.00001 0.00001 -0.00000 1.90009 A34 1.89688 -0.00000 -0.00001 -0.00001 -0.00002 1.89686 A35 1.89181 0.00000 -0.00002 0.00002 -0.00001 1.89181 A36 1.98248 0.00000 0.00000 0.00001 0.00001 1.98249 A37 2.11007 -0.00001 -0.00000 -0.00004 -0.00005 2.11003 A38 2.19036 0.00001 -0.00000 0.00003 0.00003 2.19039 A39 2.08240 -0.00000 0.00005 -0.00006 -0.00001 2.08239 A40 2.04267 -0.00001 -0.00008 0.00005 -0.00003 2.04264 A41 2.15812 0.00001 0.00003 0.00001 0.00004 2.15816 A42 2.13380 0.00000 0.00003 -0.00001 0.00002 2.13382 A43 2.05495 0.00001 0.00003 0.00002 0.00004 2.05499 A44 2.09440 -0.00001 -0.00006 -0.00000 -0.00006 2.09434 A45 2.00061 -0.00000 0.00000 -0.00002 -0.00002 2.00060 A46 2.07612 -0.00001 0.00008 -0.00008 -0.00000 2.07612 A47 2.20644 0.00001 -0.00009 0.00010 0.00002 2.20646 A48 2.04886 -0.00000 -0.00000 0.00000 -0.00000 2.04886 A49 2.11100 -0.00000 0.00002 -0.00001 0.00000 2.11100 A50 2.12332 0.00000 -0.00001 0.00001 -0.00000 2.12332 A51 2.06710 0.00000 -0.00001 0.00002 0.00001 2.06711 A52 2.12196 -0.00000 0.00001 -0.00001 0.00000 2.12196 A53 2.09413 -0.00000 0.00000 -0.00001 -0.00001 2.09412 A54 1.92752 -0.00000 0.00004 -0.00001 0.00003 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-0.00000 0.00006 -0.00021 -0.00014 1.06399 D62 -1.02586 -0.00000 0.00014 -0.00024 -0.00010 -1.02596 D63 1.92624 0.00000 -0.00025 0.00028 0.00003 1.92628 D64 -1.24193 0.00000 -0.00031 0.00014 -0.00017 -1.24209 D65 -2.17972 0.00001 -0.00022 0.00026 0.00004 -2.17968 D66 0.93530 0.00000 -0.00028 0.00012 -0.00016 0.93514 D67 -0.11203 0.00000 -0.00017 0.00020 0.00002 -0.11201 D68 3.00299 -0.00000 -0.00023 0.00006 -0.00018 3.00281 D69 -0.00035 0.00000 -0.00001 0.00010 0.00009 -0.00026 D70 -3.14133 0.00000 -0.00006 0.00021 0.00015 -3.14118 D71 3.13620 -0.00000 0.00012 -0.00019 -0.00007 3.13613 D72 -0.00478 0.00000 0.00007 -0.00008 -0.00001 -0.00479 D73 3.14050 -0.00000 0.00009 -0.00019 -0.00011 3.14039 D74 0.00750 -0.00000 0.00008 -0.00018 -0.00009 0.00740 D75 0.00382 0.00000 -0.00004 0.00009 0.00005 0.00387 D76 -3.12919 0.00000 -0.00004 0.00010 0.00006 -3.12912 D77 -3.13881 0.00000 -0.00010 0.00014 0.00004 -3.13877 D78 0.00287 0.00000 -0.00007 0.00012 0.00005 0.00292 D79 0.00218 -0.00000 -0.00005 0.00003 -0.00002 0.00216 D80 -3.13933 -0.00000 -0.00002 0.00001 -0.00001 -3.13933 D81 -0.00039 -0.00000 -0.00001 -0.00005 -0.00006 -0.00046 D82 -3.14100 0.00000 0.00004 -0.00004 0.00000 -3.14100 D83 3.13242 -0.00000 -0.00001 -0.00007 -0.00007 3.13235 D84 -0.00818 -0.00000 0.00004 -0.00005 -0.00001 -0.00819 D85 0.00194 0.00000 0.00008 -0.00009 -0.00000 0.00193 D86 -3.13456 -0.00000 -0.00009 -0.00012 -0.00020 -3.13476 D87 3.13864 0.00000 0.00005 0.00006 0.00010 3.13874 D88 0.00214 -0.00000 -0.00012 0.00003 -0.00010 0.00204 D89 -3.03970 -0.00001 -0.00097 -0.00039 -0.00136 -3.04106 D90 0.10250 -0.00001 -0.00100 -0.00042 -0.00142 0.10107 D91 0.10698 -0.00001 -0.00093 -0.00054 -0.00147 0.10551 D92 -3.03401 -0.00001 -0.00096 -0.00057 -0.00153 -3.03555 D93 3.14159 0.00000 -0.00004 0.00003 -0.00002 3.14157 D94 0.00160 -0.00000 -0.00001 0.00001 0.00001 0.00161 D95 -0.00010 -0.00000 -0.00007 0.00005 -0.00003 -0.00012 D96 -3.14008 -0.00000 -0.00003 0.00003 -0.00000 -3.14008 D97 3.14076 0.00000 0.00007 -0.00002 0.00005 3.14082 D98 -0.00245 0.00000 0.00003 -0.00000 0.00003 -0.00242 D99 -0.00180 -0.00000 0.00002 -0.00003 -0.00001 -0.00181 D100 3.13817 -0.00000 -0.00002 -0.00001 -0.00003 3.13813 D101 -3.13620 -0.00000 -0.00009 -0.00003 -0.00012 -3.13632 D102 0.01328 -0.00000 -0.00018 -0.00006 -0.00024 0.01304 D103 0.00479 -0.00000 -0.00005 -0.00000 -0.00005 0.00474 D104 -3.12891 -0.00000 -0.00015 -0.00003 -0.00017 -3.12908 D105 3.13717 0.00000 0.00008 0.00002 0.00010 3.13726 D106 -0.00244 0.00000 0.00007 0.00003 0.00011 -0.00233 D107 -0.00384 0.00000 0.00005 -0.00002 0.00003 -0.00381 D108 3.13974 0.00000 0.00004 0.00000 0.00004 3.13978 D109 -0.00247 0.00000 0.00002 -0.00000 0.00002 -0.00245 D110 -3.14030 0.00000 -0.00002 0.00001 -0.00001 -3.14031 D111 3.13135 0.00000 0.00012 0.00002 0.00014 3.13149 D112 -0.00648 0.00000 0.00008 0.00003 0.00011 -0.00637 D113 0.00058 0.00000 -0.00001 0.00004 0.00002 0.00060 D114 -3.13972 -0.00000 -0.00001 -0.00001 -0.00002 -3.13974 D115 3.14016 0.00000 -0.00001 0.00002 0.00001 3.14017 D116 -0.00015 -0.00000 -0.00001 -0.00002 -0.00003 -0.00018 D117 -0.00087 0.00000 0.00001 0.00002 0.00003 -0.00083 D118 -3.14094 0.00000 -0.00001 0.00005 0.00003 -3.14091 D119 3.13698 0.00000 0.00005 0.00001 0.00006 3.13704 D120 -0.00310 0.00000 0.00003 0.00004 0.00006 -0.00303 D121 0.00180 -0.00000 -0.00001 -0.00004 -0.00005 0.00175 D122 -3.14131 -0.00000 0.00001 -0.00007 -0.00006 -3.14136 D123 -3.14107 -0.00000 -0.00001 0.00000 -0.00001 -3.14108 D124 -0.00099 -0.00000 0.00001 -0.00002 -0.00002 -0.00101 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.006490 0.000006 NO RMS Displacement 0.001067 0.000004 NO Predicted change in Energy=-8.822545D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747201 -1.706038 2.572679 2 9 0 -3.564789 -1.099852 1.742936 3 9 0 -7.000011 -1.093660 -1.428711 4 8 0 -0.861171 0.273226 -1.259439 5 7 0 -2.121090 2.034169 0.719325 6 7 0 1.546821 -1.026424 0.237491 7 7 0 -1.818587 2.732270 -0.395036 8 7 0 -3.500322 3.733002 0.721822 9 7 0 8.638411 0.954913 -1.671648 10 6 0 -1.551003 -0.214679 -0.138743 11 6 0 -0.886520 -1.567542 0.263874 12 6 0 -1.421994 0.802243 1.018247 13 6 0 -3.027927 -0.455245 -0.473623 14 6 0 -0.802428 -2.519164 -0.930656 15 6 0 0.476264 -1.388304 0.875408 16 6 0 -3.962201 -0.882574 0.469972 17 6 0 -3.505124 -0.256710 -1.770636 18 6 0 2.647084 -0.971546 1.062139 19 6 0 -5.298025 -1.104036 0.181274 20 6 0 -4.837308 -0.466098 -2.111779 21 6 0 -3.125982 2.641272 1.368114 22 6 0 2.399180 -1.307848 2.369842 23 6 0 -5.713212 -0.886619 -1.123780 24 6 0 3.941500 -0.567719 0.495401 25 6 0 -2.675441 3.739182 -0.349759 26 6 0 5.122695 -0.605285 1.250589 27 6 0 4.004630 -0.131370 -0.835559 28 6 0 6.330882 -0.214474 0.698987 29 6 0 5.208157 0.261050 -1.398381 30 6 0 6.380593 0.222670 -0.632348 31 6 0 7.625398 0.626095 -1.205861 32 1 0 -1.531723 -2.011518 1.028513 33 1 0 -0.363001 1.030651 1.164156 34 1 0 -1.835203 0.405724 1.945710 35 1 0 -0.143167 -2.105965 -1.695371 36 1 0 -1.792169 -2.678982 -1.366029 37 1 0 -0.405647 -3.486441 -0.611753 38 1 0 -1.053067 1.228546 -1.322703 39 1 0 -2.796223 0.064109 -2.525634 40 1 0 -5.986854 -1.434166 0.949587 41 1 0 -5.195904 -0.309036 -3.122728 42 1 0 -3.540061 2.263365 2.292643 43 1 0 3.081899 -1.338391 3.206959 44 1 0 -2.696088 4.501098 -1.116861 45 1 0 5.105201 -0.949626 2.279376 46 1 0 3.091412 -0.104167 -1.419391 47 1 0 7.239393 -0.248179 1.290728 48 1 0 5.247117 0.598887 -2.428568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432742 0.000000 3 F 8.741020 4.675481 0.000000 4 O 4.603202 4.267218 6.291453 0.000000 5 N 5.064698 3.599185 6.180715 2.933227 0.000000 6 N 2.560151 5.329195 8.707990 3.119024 4.801350 7 N 5.923612 4.722849 6.523295 2.776821 1.349316 8 N 7.144948 4.939970 6.337924 4.781272 2.188224 9 N 9.346987 12.837427 15.773899 9.532926 11.074674 10 C 3.854569 2.894751 5.668184 1.403523 2.473580 11 C 2.831749 3.095074 6.361146 2.389467 3.834569 12 C 3.662396 2.955455 6.379367 2.404627 1.447663 13 C 5.009595 2.369994 4.134878 2.417231 2.905625 14 C 3.916105 4.097948 6.378883 2.812293 5.019378 15 C 1.747882 4.143178 7.828823 3.017778 4.299294 16 C 5.222829 1.351141 3.588571 3.734049 3.458216 17 C 6.248776 3.613812 3.609935 2.744566 3.655624 18 C 2.535895 6.250385 9.964220 4.387144 5.646886 19 C 6.528858 2.333005 2.342843 4.863967 4.497860 20 C 7.393804 4.108500 2.353231 4.133128 4.652347 21 C 5.945724 3.785374 6.064656 4.200124 1.341383 22 C 1.711354 6.000434 10.140004 5.128486 5.858850 23 C 7.488137 3.588767 1.338544 4.990585 4.983109 24 C 3.976732 7.627836 11.121846 5.181920 6.601133 25 C 7.064386 5.346640 6.574375 4.016459 2.087419 26 C 4.701544 8.715468 12.424860 6.548181 7.727960 27 C 4.970564 8.054980 11.062547 4.900958 6.680693 28 C 6.075605 9.989897 13.528221 7.469867 8.746007 29 C 6.287995 9.417246 12.283140 6.070931 7.832400 30 C 6.762190 10.310270 13.468759 7.269040 8.796997 31 C 8.186929 11.700197 14.727858 8.494071 10.034094 32 H 2.769704 2.339849 6.064865 3.302184 4.100065 33 H 3.271995 3.889149 7.435426 2.587601 2.072631 34 H 3.394325 2.302031 6.349024 3.352503 2.058539 35 H 4.378235 4.953960 6.936294 2.523116 5.184944 36 H 4.786276 3.911713 5.444152 3.097362 5.164367 37 H 3.826160 4.606576 7.062467 3.842147 5.932254 38 H 5.198725 4.596556 6.385140 0.976454 2.441225 39 H 6.456165 4.490678 4.496165 2.321940 3.855736 40 H 6.932232 2.570518 2.607438 5.836746 5.198701 41 H 8.349238 5.192360 2.596176 4.754028 5.450363 42 H 5.849376 3.407935 6.090102 4.873848 2.131042 43 H 2.447098 6.810193 11.099289 6.172019 6.680836 44 H 7.999843 6.348521 7.065573 4.611090 3.128569 45 H 4.432871 8.687869 12.661233 7.043875 7.972206 46 H 4.898768 7.436176 10.139822 3.973779 6.026339 47 H 6.776231 10.847129 14.521391 8.508487 9.651645 48 H 7.111567 9.896305 12.403893 6.227688 8.140008 6 7 8 9 10 6 N 0.000000 7 N 5.084667 0.000000 8 N 6.954162 2.253235 0.000000 9 N 7.606652 10.683518 12.680510 0.000000 10 C 3.224437 2.970151 4.486046 10.370241 0.000000 11 C 2.492921 4.448741 5.927685 10.041581 1.560088 12 C 3.573160 2.424800 3.605088 10.414922 1.545769 13 C 4.664789 3.410121 4.381057 11.812166 1.533402 14 C 3.018578 5.375596 7.007061 10.087008 2.549145 15 C 1.297685 4.884618 6.485723 8.865596 2.552589 16 C 5.515801 4.290736 4.645461 12.912719 2.574974 17 C 5.490645 3.697389 4.704272 12.204231 2.546258 18 C 1.376094 5.981959 7.748496 6.861548 4.431580 19 C 6.845517 5.211129 5.188532 14.209041 3.864394 20 C 6.825697 4.721170 5.239205 13.557581 3.841339 21 C 6.046932 2.196874 1.322761 12.267229 3.592720 22 C 2.313577 6.461940 7.932860 7.770568 4.805410 23 C 7.387874 5.366146 5.444633 14.479657 4.329640 24 C 2.451818 6.697866 8.598150 5.392169 5.540249 25 C 6.394010 1.322921 1.352314 11.726158 4.116055 26 C 3.740400 7.875833 9.667303 4.830522 6.827961 27 C 2.827256 6.504179 8.583887 4.832286 5.599781 28 C 4.874370 8.734646 10.594133 3.508855 7.926279 29 C 4.211775 7.515901 9.611833 3.510379 6.891970 30 C 5.067761 8.577935 10.573017 2.591151 7.958966 31 C 6.462444 9.709906 11.711127 1.162443 9.276421 32 H 3.327696 4.961079 6.080210 10.932621 2.142776 33 H 2.955958 2.728611 4.164270 9.437846 2.158644 34 H 4.050574 3.300331 3.916797 11.094300 2.193312 35 H 2.785215 5.282653 7.155896 9.299766 2.825253 36 H 4.055993 5.497743 6.956325 11.049688 2.763545 37 H 3.253465 6.380888 7.967169 10.131337 3.498571 38 H 3.778692 1.925558 4.054805 9.701618 1.931994 39 H 5.261763 3.551662 4.950000 11.501029 2.706573 40 H 7.578232 6.044968 5.738845 15.049151 4.727408 41 H 7.567698 5.300577 5.830406 13.967515 4.711514 42 H 6.397088 3.225982 2.151485 12.874115 4.001087 43 H 3.357309 7.318429 8.672979 7.741762 5.824108 44 H 7.098594 2.102330 2.148842 11.889242 4.950403 45 H 4.103323 8.285390 9.920081 5.632178 7.119867 46 H 2.445725 5.762184 7.922097 5.652830 4.817083 47 H 5.841262 9.683588 11.467996 3.490036 8.905929 48 H 4.841662 7.655766 9.811490 3.492930 7.219392 11 12 13 14 15 11 C 0.000000 12 C 2.543952 0.000000 13 C 2.523239 2.527048 0.000000 14 C 1.529562 3.900491 3.069445 0.000000 15 C 1.504420 2.902117 3.869088 2.485109 0.000000 16 C 3.157763 3.097074 1.394937 3.824180 4.485545 17 C 3.565753 3.638500 1.396200 3.623373 4.912586 18 C 3.671348 4.439105 5.901769 4.273813 2.218335 19 C 4.436557 4.399777 2.450136 4.842455 5.822804 20 C 4.739792 4.803137 2.440805 4.678717 6.165046 21 C 4.893736 2.531404 3.604168 6.108466 5.427377 22 C 3.911313 4.569537 6.185930 4.755089 2.436681 23 C 5.068155 5.084789 2.796344 5.178639 6.523654 24 C 4.935892 5.560326 7.037370 5.324155 3.581287 25 C 5.633658 3.473928 4.211034 6.558393 6.142100 26 C 6.165242 6.698363 8.332350 6.597563 4.726859 27 C 5.214853 5.810032 7.049308 5.368278 4.117845 28 C 7.356019 7.825773 9.435057 7.671470 5.973738 29 C 6.576620 7.077562 8.318735 6.638938 5.502844 30 C 7.537838 7.996295 9.434247 7.694312 6.303147 31 C 8.912066 9.318422 10.733071 8.999814 7.713598 32 H 1.094566 2.815919 2.630025 2.151260 2.108044 33 H 2.799141 1.093127 3.462953 4.145181 2.576642 34 H 2.760860 1.090027 2.831437 4.230258 3.115600 35 H 2.163589 4.178133 3.541100 1.090939 2.740006 36 H 2.170734 4.235650 2.696015 1.093014 3.440302 37 H 2.163362 4.699220 4.010434 1.093049 2.718749 38 H 3.219173 2.407880 2.730597 3.776487 3.744121 39 H 3.753745 3.872006 2.129357 3.632145 4.938193 40 H 5.147950 5.083717 3.426231 5.620570 6.463707 41 H 5.623495 5.711830 3.426260 5.384466 7.023062 42 H 5.082621 2.871441 3.912205 6.384112 5.610179 43 H 4.945968 5.445900 7.187253 5.796729 3.496849 44 H 6.481462 4.456851 5.008912 7.273562 6.979828 45 H 6.351755 6.874865 8.600651 6.904190 4.857018 46 H 4.560569 5.209078 6.201939 4.607935 3.708652 47 H 8.296120 8.729104 10.419869 8.646549 6.871120 48 H 7.040182 7.509922 8.567926 6.968714 6.134021 16 17 18 19 20 16 C 0.000000 17 C 2.370854 0.000000 18 C 6.636356 6.810672 0.000000 19 C 1.384492 2.782519 7.994888 0.000000 20 C 2.757662 1.391020 8.145266 2.424318 0.000000 21 C 3.731410 4.288800 6.817211 4.489287 4.969310 22 C 6.652634 7.287610 1.372823 8.004895 8.553376 23 C 2.367721 2.385552 8.641759 1.386657 1.385708 24 C 7.910010 7.789984 1.469619 9.260407 9.158339 25 C 4.867067 4.321391 7.246633 5.533237 5.046065 26 C 9.122586 9.148145 2.509643 10.487306 10.513160 27 C 8.107966 7.568783 2.479936 9.408476 8.939834 28 C 10.317285 10.141392 3.778281 11.674366 11.519210 29 C 9.428366 8.736585 3.759328 10.711612 10.096982 30 C 10.459926 9.962575 4.270425 11.781861 11.335979 31 C 11.804955 11.179751 5.699114 13.112299 12.543230 32 H 2.737464 3.848233 4.306402 3.965649 4.814214 33 H 4.134799 4.488122 3.616602 5.466024 5.743817 34 H 2.891650 4.127794 4.771632 4.169382 5.122102 35 H 4.557457 3.837729 4.083658 5.576578 4.989741 36 H 3.362591 2.994215 5.340253 4.143143 3.837430 37 H 4.538647 4.623951 4.294854 5.499100 5.568856 38 H 4.016662 2.901588 4.921279 5.071741 4.220775 39 H 3.351025 1.084199 6.601081 3.866643 2.149052 40 H 2.152557 3.865876 8.647055 1.083409 3.410363 41 H 3.841674 2.165555 8.914285 3.399836 1.084102 42 H 3.660228 4.781447 7.089397 4.345999 5.341512 43 H 7.570879 8.326785 2.218984 8.912509 9.579337 44 H 5.753695 4.870184 7.952821 6.314488 5.499793 45 H 9.246417 9.540462 2.743080 10.613812 10.879776 46 H 7.343641 6.607641 2.666039 8.599100 7.967119 47 H 11.249525 11.172138 4.654548 12.615476 12.548755 48 H 9.767691 8.818539 4.627253 10.995965 10.145451 21 22 23 24 25 21 C 0.000000 22 C 6.864869 0.000000 23 C 5.034810 8.842722 0.000000 24 C 7.810797 2.537729 9.794738 0.000000 25 C 2.087937 7.656404 5.587951 7.940252 0.000000 26 C 8.865360 3.027186 11.096560 1.402477 9.068982 27 C 7.961742 3.773085 9.751406 1.402084 7.735665 28 C 9.901277 4.409706 12.199773 2.423918 9.891669 29 C 9.098177 4.954927 10.984937 2.424395 8.680330 30 C 10.011316 5.216060 12.154511 2.801019 9.718923 31 C 11.237369 6.621114 13.424364 4.229727 10.794976 32 H 4.930056 4.212637 4.835558 5.685502 6.023146 33 H 3.204647 3.814696 6.126609 4.640123 3.869814 34 H 2.645261 4.587616 5.111837 6.035005 4.133657 35 H 6.388927 4.860708 5.730526 4.883665 6.510671 36 H 6.128597 5.779633 4.318082 6.387277 6.557882 37 H 6.990634 4.637158 5.932241 5.351861 7.578274 38 H 3.678759 5.655634 5.121566 5.610505 3.143567 39 H 4.681002 7.269124 3.373115 7.410989 4.272608 40 H 4.996894 8.506389 2.161837 9.976433 6.278319 41 H 5.758173 9.426094 2.144062 9.831069 5.516354 42 H 1.081217 6.930665 5.130003 8.198711 3.147680 43 H 7.599793 1.080648 9.813937 2.947099 8.460434 44 H 3.133506 8.477188 6.174995 8.505872 1.081382 45 H 9.026479 2.731127 11.341230 2.163937 9.457043 46 H 7.345992 4.035631 8.844264 2.145683 7.012277 47 H 10.760851 5.071000 13.191187 3.407455 10.811761 48 H 9.417798 5.896704 11.137235 3.408108 8.772105 26 27 28 29 30 26 C 0.000000 27 C 2.413851 0.000000 28 C 1.384455 2.788044 0.000000 29 C 2.788347 1.385367 2.426023 0.000000 30 C 2.411072 2.410776 1.402148 1.401030 0.000000 31 C 3.716715 3.717639 2.451688 2.452219 1.428709 32 H 6.805004 6.136849 8.072082 7.515342 8.387777 33 H 5.725086 4.942201 6.824572 6.180347 7.025405 34 H 7.065244 6.490576 8.283955 7.798256 8.612735 35 H 6.217718 4.673598 7.157094 5.858979 7.007996 36 H 7.678688 6.354101 8.736249 7.592720 8.703557 37 H 6.506300 5.545911 7.602936 6.795386 7.733756 38 H 6.937204 5.259940 7.790522 6.335985 7.533105 39 H 8.798704 7.010432 9.683998 8.085764 9.371425 40 H 11.144492 10.232974 12.380511 11.563519 12.577812 41 H 11.211027 9.482221 12.144185 10.561385 11.853268 42 H 9.184681 8.511332 10.301211 9.703827 10.542267 43 H 2.920561 4.318597 4.255467 5.318678 5.297034 44 H 9.633967 8.150982 10.345052 8.974093 10.046185 45 H 1.085025 3.403472 2.130815 3.873272 3.388073 46 H 3.392052 1.084235 3.872191 2.148124 3.397789 47 H 2.146986 3.872782 1.084752 3.408305 2.158115 48 H 3.873204 2.148191 3.408476 1.084867 2.157015 31 32 33 34 35 31 C 0.000000 32 H 9.787865 0.000000 33 H 8.342372 3.261764 0.000000 34 H 9.974164 2.603154 1.780096 0.000000 35 H 8.249508 3.058848 4.250128 4.735931 0.000000 36 H 9.981972 2.499435 4.712297 4.526023 1.776520 37 H 9.042323 2.476674 4.853843 4.871673 1.774496 38 H 8.700136 4.031792 2.588401 3.459956 3.476459 39 H 10.519877 4.305711 4.524303 4.586194 3.526650 40 H 13.934993 4.493079 6.144028 4.649049 6.449480 41 H 12.997486 5.792881 6.597658 6.123255 5.549455 42 H 11.814723 4.889384 3.589816 2.545139 6.821598 43 H 6.631408 5.146283 4.653250 5.367548 5.918028 44 H 11.025273 6.955037 4.763437 5.185803 7.106712 45 H 4.580520 6.836741 5.921693 7.079373 6.684392 46 H 4.597381 5.568087 4.460436 5.987940 3.813903 47 H 2.673259 8.950452 7.710241 9.121671 8.177429 48 H 2.674318 8.044768 6.675890 8.326517 6.075274 36 37 38 39 40 36 H 0.000000 37 H 1.772953 0.000000 38 H 3.977050 4.812037 0.000000 39 H 3.142826 4.688730 2.416929 0.000000 40 H 4.950457 6.148128 6.049429 4.949961 0.000000 41 H 4.504226 6.272755 4.771514 2.500845 4.298287 42 H 6.392794 7.163821 4.508516 5.348440 4.632745 43 H 6.816593 5.599969 6.648679 8.329582 9.345971 44 H 7.241043 8.324784 3.667626 4.656343 7.094131 45 H 7.990830 6.720380 7.459468 9.303132 11.181986 46 H 5.521040 4.931681 4.354558 5.993023 9.476068 47 H 9.722977 8.517771 8.819049 10.741309 13.283695 48 H 7.837407 7.207250 6.427420 8.061682 11.905769 41 42 43 44 45 41 H 0.000000 42 H 6.219751 0.000000 43 H 10.471223 7.593351 0.000000 44 H 5.780135 4.164668 9.283328 0.000000 45 H 11.649285 9.223017 2.259491 10.104698 0.000000 46 H 8.463033 7.959952 4.788163 7.402374 4.295465 47 H 13.195412 11.113430 4.705875 11.272351 2.454430 48 H 10.505373 10.113101 6.340377 8.946638 4.958101 46 47 48 46 H 0.000000 47 H 4.956938 0.000000 48 H 2.481892 4.303470 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758543 0.0625946 0.0597033 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7406227834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000010 -0.000001 -0.000070 Rot= 1.000000 -0.000027 -0.000001 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2472 882. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 3499 3070. Error on total polarization charges = 0.00853 SCF Done: E(RPBE1PBE) = -1793.74681246 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005112 0.000002338 0.000005990 2 9 0.000001037 -0.000006072 0.000007457 3 9 -0.000005094 0.000001661 -0.000002065 4 8 -0.000025670 0.000011329 0.000006248 5 7 -0.000018095 0.000003019 -0.000001190 6 7 -0.000017744 0.000008255 0.000016043 7 7 0.000005579 0.000006003 0.000007664 8 7 -0.000008897 -0.000020629 -0.000002947 9 7 -0.000005895 -0.000017026 -0.000001895 10 6 0.000006600 0.000002688 -0.000004238 11 6 0.000005204 0.000010806 -0.000003761 12 6 -0.000004954 -0.000003802 -0.000014233 13 6 0.000000061 -0.000005146 0.000018659 14 6 -0.000001227 0.000003200 0.000006074 15 6 0.000006370 -0.000006501 -0.000029679 16 6 0.000016093 0.000004733 -0.000021060 17 6 -0.000002451 0.000001491 -0.000003736 18 6 0.000020046 0.000005117 0.000005433 19 6 -0.000021022 -0.000000239 -0.000016920 20 6 0.000005936 0.000001549 -0.000002144 21 6 0.000013511 0.000010701 0.000019541 22 6 -0.000005689 -0.000010337 -0.000009370 23 6 0.000004945 -0.000004846 0.000019396 24 6 -0.000003958 -0.000005513 -0.000006263 25 6 0.000019549 0.000000092 -0.000005983 26 6 -0.000010079 0.000006843 -0.000010423 27 6 0.000000972 -0.000008041 0.000018703 28 6 -0.000002162 0.000000907 -0.000016225 29 6 0.000005744 -0.000000020 0.000001665 30 6 -0.000003150 -0.000016403 0.000003585 31 6 0.000013727 0.000039222 0.000000240 32 1 -0.000006476 -0.000003368 0.000003227 33 1 0.000001542 0.000002608 -0.000001316 34 1 0.000004856 -0.000001603 0.000001961 35 1 -0.000000971 0.000001353 -0.000000803 36 1 -0.000002886 -0.000002282 -0.000005460 37 1 0.000003470 -0.000003012 -0.000005129 38 1 0.000008915 -0.000010306 0.000008831 39 1 -0.000000554 0.000004827 0.000002023 40 1 0.000003997 0.000000142 0.000000289 41 1 0.000000372 0.000002463 0.000003412 42 1 -0.000001371 -0.000006533 0.000004974 43 1 -0.000000666 -0.000005115 -0.000001926 44 1 -0.000003114 0.000002656 0.000004794 45 1 0.000001436 0.000000079 0.000003397 46 1 -0.000004703 0.000002262 -0.000001913 47 1 -0.000000227 -0.000000916 -0.000003067 48 1 0.000001981 0.000001361 0.000002142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039222 RMS 0.000009262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030457 RMS 0.000005415 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -7.68D-08 DEPred=-8.82D-08 R= 8.71D-01 Trust test= 8.71D-01 RLast= 4.00D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00163 0.00364 0.00465 0.00688 0.00711 Eigenvalues --- 0.00909 0.01013 0.01282 0.01499 0.01629 Eigenvalues --- 0.01702 0.01787 0.01886 0.01974 0.02062 Eigenvalues --- 0.02068 0.02123 0.02142 0.02150 0.02175 Eigenvalues --- 0.02178 0.02181 0.02182 0.02196 0.02212 Eigenvalues --- 0.02217 0.02238 0.02247 0.02270 0.02278 Eigenvalues --- 0.02285 0.02408 0.02497 0.02519 0.02566 Eigenvalues --- 0.02851 0.03859 0.04008 0.04908 0.04949 Eigenvalues --- 0.05424 0.05633 0.05707 0.05860 0.05951 Eigenvalues --- 0.06749 0.08010 0.08435 0.09354 0.12743 Eigenvalues --- 0.14558 0.15673 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16013 0.16071 0.16137 0.16360 0.16904 Eigenvalues --- 0.17814 0.18929 0.19683 0.21973 0.22315 Eigenvalues --- 0.22700 0.22929 0.23504 0.23920 0.24062 Eigenvalues --- 0.24349 0.24695 0.24830 0.24975 0.24992 Eigenvalues --- 0.25015 0.25257 0.25536 0.25830 0.26230 Eigenvalues --- 0.27217 0.27777 0.28967 0.29462 0.30327 Eigenvalues --- 0.31809 0.32998 0.33181 0.34398 0.34446 Eigenvalues --- 0.34489 0.34594 0.34713 0.34815 0.35035 Eigenvalues --- 0.35395 0.35405 0.35435 0.35477 0.35487 Eigenvalues --- 0.35541 0.35623 0.35827 0.35884 0.35994 Eigenvalues --- 0.36273 0.41288 0.41690 0.42185 0.42413 Eigenvalues --- 0.42878 0.43276 0.45101 0.45398 0.46362 Eigenvalues --- 0.46771 0.46925 0.47469 0.47621 0.47720 Eigenvalues --- 0.48247 0.48496 0.48754 0.49817 0.52396 Eigenvalues --- 0.53260 0.53788 0.55639 0.56899 0.61050 Eigenvalues --- 0.63174 0.65548 1.26839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.15577431D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22646 0.35998 -0.40916 -0.27594 -0.01012 RFO-DIIS coefs: 0.11012 0.01961 -0.00920 -0.01175 0.00000 Iteration 1 RMS(Cart)= 0.00059352 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30302 0.00001 0.00006 0.00004 0.00009 3.30311 R2 3.23399 -0.00000 -0.00013 0.00009 -0.00004 3.23395 R3 2.55329 0.00001 -0.00005 0.00007 0.00002 2.55331 R4 2.52948 0.00001 0.00006 -0.00008 -0.00001 2.52947 R5 2.65227 -0.00002 0.00001 -0.00006 -0.00005 2.65222 R6 1.84523 -0.00001 -0.00000 -0.00002 -0.00002 1.84521 R7 2.54984 0.00000 -0.00010 0.00008 -0.00002 2.54982 R8 2.73569 -0.00001 0.00006 -0.00007 -0.00001 2.73567 R9 2.53485 -0.00001 0.00001 -0.00000 0.00001 2.53486 R10 2.45227 -0.00001 0.00007 -0.00008 -0.00002 2.45225 R11 2.60044 0.00001 0.00004 -0.00000 0.00004 2.60048 R12 2.49996 -0.00001 0.00001 -0.00002 -0.00001 2.49995 R13 2.49966 -0.00000 0.00005 -0.00004 0.00001 2.49966 R14 2.55550 0.00001 0.00004 -0.00001 0.00004 2.55554 R15 2.19670 -0.00001 0.00004 -0.00003 0.00001 2.19671 R16 2.94814 -0.00000 -0.00012 0.00015 0.00003 2.94817 R17 2.92108 -0.00001 0.00003 -0.00006 -0.00003 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00001 -0.00001 2.89770 R19 2.89045 0.00000 -0.00006 0.00004 -0.00002 2.89043 R20 2.84294 -0.00000 -0.00003 0.00002 -0.00001 2.84293 R21 2.06843 0.00001 -0.00003 0.00003 0.00000 2.06843 R22 2.06571 0.00000 -0.00001 0.00001 -0.00000 2.06571 R23 2.05985 -0.00000 -0.00003 0.00002 -0.00001 2.05984 R24 2.63605 -0.00001 -0.00001 -0.00003 -0.00004 2.63601 R25 2.63844 0.00000 0.00004 -0.00001 0.00003 2.63847 R26 2.06158 -0.00000 0.00003 -0.00002 0.00000 2.06158 R27 2.06550 0.00000 -0.00002 0.00002 0.00000 2.06550 R28 2.06556 0.00000 -0.00000 0.00001 0.00000 2.06557 R29 2.61631 0.00001 0.00002 -0.00000 0.00002 2.61633 R30 2.62865 -0.00000 -0.00002 -0.00001 -0.00002 2.62862 R31 2.04884 -0.00000 -0.00001 0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00002 -0.00003 -0.00001 2.59425 R33 2.77718 -0.00001 -0.00002 0.00001 -0.00002 2.77716 R34 2.62040 -0.00002 -0.00002 0.00000 -0.00002 2.62038 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61861 0.00000 0.00002 0.00000 0.00003 2.61863 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 -0.00004 0.00004 -0.00000 2.04320 R39 2.04213 -0.00000 -0.00001 0.00000 -0.00000 2.04213 R40 2.65030 -0.00001 0.00006 -0.00005 0.00000 2.65030 R41 2.64956 -0.00002 -0.00001 -0.00001 -0.00001 2.64954 R42 2.04352 0.00000 -0.00002 0.00002 -0.00000 2.04352 R43 2.61624 0.00001 0.00005 -0.00002 0.00002 2.61626 R44 2.05040 0.00000 -0.00005 0.00004 -0.00001 2.05039 R45 2.61796 0.00001 0.00001 -0.00000 0.00000 2.61797 R46 2.04891 0.00000 -0.00001 0.00001 0.00000 2.04891 R47 2.64968 -0.00001 -0.00000 -0.00001 -0.00002 2.64966 R48 2.04988 -0.00000 -0.00002 0.00001 -0.00001 2.04987 R49 2.64756 -0.00001 0.00003 -0.00003 0.00000 2.64757 R50 2.05010 -0.00000 -0.00003 0.00001 -0.00001 2.05009 R51 2.69987 0.00001 -0.00005 0.00005 -0.00000 2.69986 A1 1.56304 0.00000 -0.00005 0.00003 -0.00002 1.56302 A2 1.87051 -0.00000 -0.00008 0.00010 0.00003 1.87054 A3 2.09733 -0.00002 0.00006 -0.00006 0.00000 2.09733 A4 1.91053 0.00001 -0.00001 0.00002 0.00001 1.91054 A5 2.27450 0.00001 -0.00003 0.00004 0.00000 2.27451 A6 1.95643 0.00001 -0.00011 0.00012 0.00001 1.95644 A7 1.79293 -0.00000 -0.00012 0.00013 0.00001 1.79294 A8 1.79088 0.00001 -0.00030 0.00030 -0.00000 1.79088 A9 1.87358 0.00001 -0.00012 0.00016 0.00004 1.87362 A10 1.90492 -0.00001 0.00017 -0.00015 0.00001 1.90493 A11 1.93216 -0.00000 -0.00001 -0.00001 -0.00002 1.93214 A12 1.91960 -0.00000 -0.00015 0.00012 -0.00004 1.91957 A13 1.90769 -0.00000 0.00003 -0.00005 -0.00002 1.90767 A14 1.92523 0.00001 0.00008 -0.00006 0.00002 1.92525 A15 1.94055 0.00000 0.00005 -0.00003 0.00003 1.94058 A16 1.96862 -0.00000 -0.00006 0.00006 0.00001 1.96863 A17 1.85559 -0.00000 -0.00004 0.00001 -0.00003 1.85556 A18 1.91960 -0.00000 -0.00006 0.00002 -0.00004 1.91956 A19 1.90246 -0.00000 -0.00001 0.00001 -0.00000 1.90245 A20 1.87373 0.00000 0.00012 -0.00008 0.00005 1.87378 A21 1.94441 -0.00000 0.00008 -0.00011 -0.00003 1.94438 A22 1.89398 -0.00000 0.00001 -0.00003 -0.00002 1.89396 A23 1.87778 0.00001 -0.00004 0.00009 0.00005 1.87783 A24 1.89465 0.00000 0.00008 -0.00007 0.00002 1.89467 A25 1.94540 0.00000 -0.00003 0.00003 -0.00001 1.94540 A26 1.90676 -0.00000 -0.00010 0.00009 -0.00001 1.90676 A27 2.14769 0.00001 0.00008 0.00000 0.00008 2.14777 A28 2.10570 -0.00001 -0.00004 -0.00001 -0.00005 2.10566 A29 2.02978 -0.00000 -0.00004 0.00001 -0.00003 2.02975 A30 1.92305 -0.00000 0.00019 -0.00017 0.00002 1.92307 A31 1.93078 0.00000 -0.00003 0.00005 0.00002 1.93080 A32 1.92056 0.00000 -0.00007 0.00006 -0.00001 1.92054 A33 1.90009 -0.00000 -0.00003 0.00003 -0.00000 1.90009 A34 1.89686 -0.00000 -0.00004 0.00002 -0.00002 1.89685 A35 1.89181 -0.00000 -0.00002 0.00001 -0.00001 1.89180 A36 1.98249 -0.00001 0.00007 -0.00008 -0.00001 1.98248 A37 2.11003 -0.00000 -0.00010 0.00008 -0.00002 2.11001 A38 2.19039 0.00001 0.00003 0.00001 0.00003 2.19043 A39 2.08239 0.00000 0.00002 -0.00001 0.00000 2.08239 A40 2.04264 -0.00000 -0.00005 0.00002 -0.00003 2.04260 A41 2.15816 0.00000 0.00003 -0.00000 0.00003 2.15819 A42 2.13382 0.00000 0.00003 -0.00002 0.00001 2.13383 A43 2.05499 -0.00000 0.00011 -0.00010 0.00001 2.05500 A44 2.09434 0.00000 -0.00013 0.00012 -0.00002 2.09432 A45 2.00060 -0.00001 0.00001 -0.00004 -0.00002 2.00057 A46 2.07612 -0.00001 0.00003 -0.00004 -0.00001 2.07611 A47 2.20646 0.00001 -0.00004 0.00008 0.00003 2.20649 A48 2.04886 0.00000 -0.00002 0.00002 0.00000 2.04886 A49 2.11100 -0.00000 -0.00000 -0.00000 -0.00001 2.11100 A50 2.12332 0.00000 0.00002 -0.00002 0.00000 2.12333 A51 2.06711 0.00000 -0.00002 0.00003 0.00001 2.06712 A52 2.12196 -0.00000 -0.00002 0.00003 0.00000 2.12196 A53 2.09412 -0.00000 0.00004 -0.00006 -0.00001 2.09411 A54 1.92755 -0.00001 0.00018 -0.00018 -0.00001 1.92754 A55 2.14396 0.00000 -0.00016 0.00010 -0.00007 2.14389 A56 2.21165 0.00001 -0.00002 0.00009 0.00007 2.21172 A57 1.92220 0.00000 0.00007 -0.00003 0.00004 1.92224 A58 2.10768 -0.00000 -0.00012 0.00007 -0.00005 2.10763 A59 2.25330 0.00000 0.00005 -0.00004 0.00001 2.25331 A60 2.06916 0.00000 0.00001 0.00002 0.00003 2.06919 A61 2.08539 -0.00000 -0.00003 0.00003 -0.00000 2.08538 A62 2.12864 -0.00000 0.00002 -0.00004 -0.00002 2.12861 A63 2.12563 0.00001 -0.00001 0.00004 0.00003 2.12566 A64 2.08432 -0.00000 0.00003 -0.00004 -0.00001 2.08431 A65 2.07324 -0.00001 -0.00002 0.00000 -0.00002 2.07322 A66 2.00283 -0.00001 0.00025 -0.00026 -0.00001 2.00283 A67 2.12276 0.00001 -0.00013 0.00014 0.00001 2.12277 A68 2.15758 -0.00000 -0.00012 0.00012 -0.00000 2.15757 A69 2.10934 0.00000 0.00001 -0.00000 0.00001 2.10935 A70 2.10073 0.00000 0.00005 -0.00002 0.00002 2.10076 A71 2.07308 -0.00000 -0.00005 0.00003 -0.00003 2.07305 A72 2.10938 0.00000 0.00005 -0.00003 0.00002 2.10941 A73 2.07264 -0.00000 0.00004 -0.00006 -0.00002 2.07262 A74 2.10116 -0.00000 -0.00010 0.00010 -0.00000 2.10116 A75 2.09122 0.00001 -0.00006 0.00005 -0.00000 2.09122 A76 2.09992 -0.00000 -0.00002 0.00003 0.00000 2.09993 A77 2.09203 -0.00000 0.00008 -0.00008 0.00000 2.09203 A78 2.09106 0.00000 -0.00008 0.00006 -0.00001 2.09105 A79 2.10040 0.00000 0.00000 0.00001 0.00002 2.10042 A80 2.09172 -0.00000 0.00007 -0.00008 -0.00000 2.09172 A81 2.09211 -0.00001 0.00009 -0.00008 0.00001 2.09212 A82 2.09448 0.00000 -0.00003 0.00003 -0.00001 2.09447 A83 2.09659 0.00000 -0.00005 0.00005 0.00000 2.09660 A84 3.14099 -0.00000 -0.00039 0.00027 -0.00012 3.14087 A85 3.14077 0.00003 0.00001 0.00069 0.00070 3.14147 D1 0.00664 -0.00000 -0.00002 -0.00004 -0.00006 0.00659 D2 3.12445 -0.00000 0.00001 -0.00005 -0.00004 3.12442 D3 -0.00457 0.00000 0.00000 0.00007 0.00007 -0.00451 D4 3.13260 0.00000 0.00003 0.00011 0.00013 3.13273 D5 -2.80502 0.00000 -0.00003 0.00029 0.00027 -2.80475 D6 -0.72503 0.00000 -0.00018 0.00044 0.00026 -0.72478 D7 1.39724 0.00001 0.00001 0.00027 0.00028 1.39752 D8 3.10348 -0.00000 0.00034 -0.00012 0.00022 3.10370 D9 0.00102 -0.00000 -0.00004 -0.00007 -0.00011 0.00090 D10 -0.98874 -0.00000 -0.00008 0.00006 -0.00003 -0.98877 D11 1.09616 -0.00000 0.00007 -0.00011 -0.00004 1.09613 D12 -3.12591 -0.00000 -0.00006 0.00003 -0.00003 -3.12594 D13 2.10445 0.00000 0.00039 -0.00000 0.00038 2.10484 D14 -2.09382 -0.00000 0.00054 -0.00016 0.00037 -2.09345 D15 -0.03271 -0.00000 0.00040 -0.00002 0.00038 -0.03233 D16 -0.00633 0.00001 0.00011 0.00006 0.00017 -0.00616 D17 -3.14052 -0.00000 -0.00004 -0.00005 -0.00009 -3.14061 D18 -3.10355 0.00001 -0.00032 0.00012 -0.00021 -3.10376 D19 0.04545 -0.00000 -0.00047 0.00000 -0.00047 0.04498 D20 -0.00671 0.00000 0.00003 -0.00000 0.00003 -0.00668 D21 -3.12323 0.00000 0.00000 0.00001 0.00001 -3.12322 D22 0.00311 -0.00000 -0.00003 0.00005 0.00002 0.00314 D23 -3.13408 -0.00000 0.00001 -0.00006 -0.00005 -3.13413 D24 0.00464 -0.00000 -0.00004 0.00006 0.00002 0.00466 D25 3.14113 0.00000 0.00003 0.00003 0.00006 3.14119 D26 0.00849 -0.00001 -0.00012 -0.00002 -0.00014 0.00835 D27 -3.14086 0.00000 0.00003 0.00009 0.00013 -3.14073 D28 -0.00830 0.00001 0.00010 -0.00002 0.00007 -0.00823 D29 3.13851 0.00000 0.00004 -0.00000 0.00003 3.13855 D30 -0.91589 -0.00000 0.00001 -0.00004 -0.00002 -0.91591 D31 1.24987 -0.00000 -0.00007 0.00002 -0.00005 1.24981 D32 -2.98430 -0.00000 0.00002 -0.00003 -0.00001 -2.98432 D33 -2.98642 0.00001 -0.00003 -0.00001 -0.00004 -2.98647 D34 -0.82067 0.00001 -0.00012 0.00005 -0.00007 -0.82074 D35 1.22835 0.00001 -0.00003 -0.00001 -0.00004 1.22831 D36 1.18068 -0.00000 -0.00005 0.00002 -0.00004 1.18064 D37 -2.93676 -0.00000 -0.00014 0.00007 -0.00006 -2.93682 D38 -0.88774 -0.00000 -0.00004 0.00002 -0.00003 -0.88776 D39 1.17014 -0.00001 0.00013 -0.00027 -0.00014 1.16999 D40 -0.91437 -0.00000 0.00002 -0.00013 -0.00011 -0.91448 D41 -3.01531 -0.00000 0.00011 -0.00022 -0.00011 -3.01542 D42 -3.06188 -0.00000 -0.00001 -0.00010 -0.00011 -3.06199 D43 1.13679 0.00000 -0.00011 0.00004 -0.00007 1.13672 D44 -0.96414 0.00000 -0.00003 -0.00005 -0.00007 -0.96421 D45 -0.95633 -0.00000 -0.00002 -0.00012 -0.00014 -0.95648 D46 -3.04084 0.00000 -0.00013 0.00002 -0.00011 -3.04095 D47 1.14141 0.00000 -0.00004 -0.00007 -0.00011 1.14130 D48 -3.08979 -0.00000 -0.00004 -0.00007 -0.00011 -3.08991 D49 0.05722 0.00000 0.00012 -0.00013 -0.00002 0.05720 D50 1.13315 -0.00000 0.00009 -0.00023 -0.00014 1.13302 D51 -2.00302 -0.00000 0.00025 -0.00029 -0.00004 -2.00306 D52 -0.97952 -0.00001 0.00021 -0.00030 -0.00009 -0.97961 D53 2.16750 -0.00001 0.00037 -0.00037 0.00000 2.16750 D54 1.12590 -0.00000 -0.00013 0.00003 -0.00010 1.12580 D55 -0.97599 -0.00000 -0.00020 0.00007 -0.00012 -0.97612 D56 -3.06595 -0.00000 -0.00011 -0.00001 -0.00012 -3.06607 D57 -1.06740 -0.00000 -0.00005 -0.00005 -0.00010 -1.06750 D58 3.11389 -0.00000 -0.00012 -0.00001 -0.00012 3.11377 D59 1.02393 -0.00000 -0.00002 -0.00009 -0.00012 1.02382 D60 -3.11730 0.00000 -0.00016 0.00003 -0.00013 -3.11743 D61 1.06399 0.00000 -0.00022 0.00007 -0.00015 1.06384 D62 -1.02596 -0.00000 -0.00013 -0.00002 -0.00015 -1.02611 D63 1.92628 -0.00000 -0.00008 0.00014 0.00007 1.92634 D64 -1.24209 0.00000 -0.00005 0.00013 0.00009 -1.24200 D65 -2.17968 0.00000 -0.00010 0.00017 0.00008 -2.17960 D66 0.93514 0.00000 -0.00007 0.00016 0.00010 0.93524 D67 -0.11201 0.00000 -0.00007 0.00015 0.00008 -0.11193 D68 3.00281 0.00000 -0.00004 0.00014 0.00010 3.00291 D69 -0.00026 -0.00000 0.00002 0.00005 0.00007 -0.00019 D70 -3.14118 0.00000 0.00011 -0.00003 0.00008 -3.14110 D71 3.13613 -0.00000 -0.00013 0.00011 -0.00002 3.13611 D72 -0.00479 -0.00000 -0.00004 0.00003 -0.00001 -0.00480 D73 3.14039 -0.00000 -0.00002 -0.00005 -0.00008 3.14032 D74 0.00740 -0.00000 -0.00003 -0.00006 -0.00009 0.00731 D75 0.00387 0.00000 0.00012 -0.00011 0.00001 0.00388 D76 -3.12912 -0.00000 0.00012 -0.00012 0.00000 -3.12912 D77 -3.13877 0.00000 0.00005 -0.00003 0.00002 -3.13875 D78 0.00292 0.00000 0.00006 -0.00003 0.00003 0.00295 D79 0.00216 0.00000 -0.00005 0.00005 0.00001 0.00217 D80 -3.13933 0.00000 -0.00004 0.00005 0.00001 -3.13932 D81 -0.00046 0.00000 -0.00012 0.00011 -0.00001 -0.00047 D82 -3.14100 -0.00000 0.00000 -0.00001 -0.00000 -3.14100 D83 3.13235 0.00000 -0.00011 0.00011 -0.00000 3.13234 D84 -0.00819 0.00000 0.00001 -0.00000 0.00001 -0.00819 D85 0.00193 -0.00000 0.00002 -0.00008 -0.00007 0.00187 D86 -3.13476 -0.00000 -0.00001 -0.00013 -0.00014 -3.13490 D87 3.13874 -0.00000 -0.00002 0.00004 0.00002 3.13875 D88 0.00204 -0.00000 -0.00005 -0.00001 -0.00006 0.00199 D89 -3.04106 -0.00001 -0.00078 -0.00023 -0.00100 -3.04206 D90 0.10107 -0.00001 -0.00088 -0.00013 -0.00101 0.10006 D91 0.10551 -0.00001 -0.00074 -0.00035 -0.00109 0.10442 D92 -3.03555 -0.00001 -0.00084 -0.00025 -0.00110 -3.03664 D93 3.14157 0.00000 -0.00007 0.00007 0.00000 3.14157 D94 0.00161 -0.00000 0.00005 -0.00006 -0.00001 0.00160 D95 -0.00012 0.00000 -0.00008 0.00008 -0.00000 -0.00012 D96 -3.14008 0.00000 0.00004 -0.00006 -0.00002 -3.14010 D97 3.14082 -0.00000 0.00015 -0.00015 0.00000 3.14082 D98 -0.00242 -0.00000 0.00003 -0.00002 0.00001 -0.00241 D99 -0.00181 -0.00000 0.00004 -0.00004 -0.00001 -0.00182 D100 3.13813 0.00000 -0.00009 0.00009 0.00000 3.13814 D101 -3.13632 -0.00000 -0.00012 0.00005 -0.00007 -3.13639 D102 0.01304 -0.00000 -0.00020 0.00005 -0.00015 0.01289 D103 0.00474 -0.00000 -0.00001 -0.00005 -0.00006 0.00468 D104 -3.12908 -0.00000 -0.00009 -0.00005 -0.00014 -3.12922 D105 3.13726 0.00000 0.00011 -0.00005 0.00005 3.13732 D106 -0.00233 0.00000 0.00011 -0.00005 0.00006 -0.00228 D107 -0.00381 0.00000 0.00000 0.00004 0.00005 -0.00376 D108 3.13978 0.00000 0.00001 0.00004 0.00005 3.13983 D109 -0.00245 0.00000 0.00000 0.00004 0.00004 -0.00241 D110 -3.14031 -0.00000 -0.00001 0.00000 -0.00001 -3.14032 D111 3.13149 0.00000 0.00009 0.00003 0.00012 3.13161 D112 -0.00637 0.00000 0.00007 0.00000 0.00007 -0.00629 D113 0.00060 -0.00000 0.00001 -0.00002 -0.00001 0.00059 D114 -3.13974 -0.00000 -0.00001 -0.00000 -0.00001 -3.13975 D115 3.14017 -0.00000 0.00000 -0.00002 -0.00001 3.14016 D116 -0.00018 -0.00000 -0.00002 0.00000 -0.00002 -0.00019 D117 -0.00083 -0.00000 0.00001 -0.00001 -0.00000 -0.00084 D118 -3.14091 -0.00000 0.00002 -0.00006 -0.00004 -3.14094 D119 3.13704 0.00000 0.00002 0.00002 0.00004 3.13708 D120 -0.00303 -0.00000 0.00004 -0.00003 0.00001 -0.00302 D121 0.00175 0.00000 -0.00002 0.00000 -0.00001 0.00174 D122 -3.14136 0.00000 -0.00003 0.00005 0.00002 -3.14134 D123 -3.14108 -0.00000 0.00001 -0.00002 -0.00001 -3.14109 D124 -0.00101 0.00000 -0.00001 0.00003 0.00002 -0.00099 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003847 0.000006 NO RMS Displacement 0.000594 0.000004 NO Predicted change in Energy=-4.984095D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747206 -1.706271 2.572609 2 9 0 -3.564977 -1.100269 1.742782 3 9 0 -6.999944 -1.093909 -1.429138 4 8 0 -0.861296 0.273428 -1.259309 5 7 0 -2.121095 2.034146 0.719539 6 7 0 1.546753 -1.026319 0.237464 7 7 0 -1.818422 2.732336 -0.394706 8 7 0 -3.499915 3.733315 0.722308 9 7 0 8.638470 0.954288 -1.671939 10 6 0 -1.551085 -0.214615 -0.138681 11 6 0 -0.886580 -1.567514 0.263840 12 6 0 -1.422107 0.802159 1.018422 13 6 0 -3.027989 -0.455209 -0.473606 14 6 0 -0.802472 -2.519075 -0.930724 15 6 0 0.476220 -1.388318 0.875336 16 6 0 -3.962294 -0.882795 0.469811 17 6 0 -3.505125 -0.256519 -1.770635 18 6 0 2.647050 -0.971543 1.062106 19 6 0 -5.298082 -1.104362 0.180984 20 6 0 -4.837248 -0.465992 -2.111913 21 6 0 -3.125758 2.641458 1.368497 22 6 0 2.399162 -1.308083 2.369746 23 6 0 -5.713202 -0.886784 -1.124055 24 6 0 3.941444 -0.567662 0.495377 25 6 0 -2.675030 3.739443 -0.349295 26 6 0 5.122491 -0.604180 1.250852 27 6 0 4.004718 -0.132333 -0.835904 28 6 0 6.330674 -0.213402 0.699186 29 6 0 5.208225 0.260059 -1.398794 30 6 0 6.380512 0.222689 -0.632482 31 6 0 7.625297 0.626110 -1.206037 32 1 0 -1.531799 -2.011526 1.028446 33 1 0 -0.363117 1.030511 1.164441 34 1 0 -1.835395 0.405549 1.945805 35 1 0 -0.143301 -2.105799 -1.695478 36 1 0 -1.792221 -2.678999 -1.366041 37 1 0 -0.405561 -3.486318 -0.611876 38 1 0 -1.053015 1.228785 -1.322346 39 1 0 -2.796215 0.064506 -2.525536 40 1 0 -5.986922 -1.434687 0.949200 41 1 0 -5.195784 -0.308802 -3.122863 42 1 0 -3.539916 2.263420 2.292937 43 1 0 3.081901 -1.338866 3.206835 44 1 0 -2.695530 4.501449 -1.116312 45 1 0 5.104910 -0.947590 2.279943 46 1 0 3.091606 -0.105898 -1.419938 47 1 0 7.239062 -0.246287 1.291153 48 1 0 5.247292 0.597091 -2.429235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432920 0.000000 3 F 8.741127 4.675479 0.000000 4 O 4.603269 4.267257 6.291379 0.000000 5 N 5.064754 3.599497 6.180995 2.933098 0.000000 6 N 2.560178 5.329281 8.707936 3.119034 4.801245 7 N 5.923566 4.723153 6.523677 2.776664 1.349304 8 N 7.144980 4.940560 6.338849 4.781207 2.188225 9 N 9.347021 12.837665 15.773840 9.533068 11.074904 10 C 3.854643 2.894831 5.668200 1.403497 2.473535 11 C 2.831771 3.095060 6.361108 2.389496 3.834533 12 C 3.662463 2.955643 6.379489 2.404605 1.447655 13 C 5.009659 2.369986 4.134900 2.417189 2.905674 14 C 3.916057 4.097814 6.378728 2.812383 5.019358 15 C 1.747932 4.143273 7.828812 3.017790 4.299253 16 C 5.222956 1.351152 3.588578 3.734019 3.458457 17 C 6.248830 3.613806 3.609930 2.744473 3.655633 18 C 2.535912 6.250534 9.964224 4.387187 5.646833 19 C 6.528987 2.332998 2.342848 4.863930 4.498168 20 C 7.393860 4.108485 2.353235 4.133022 4.652451 21 C 5.945796 3.785965 6.065397 4.200086 1.341388 22 C 1.711334 6.000602 10.140048 5.128529 5.858874 23 C 7.488242 3.588760 1.338537 4.990528 4.983363 24 C 3.976742 7.627978 11.121810 5.181956 6.601063 25 C 7.064349 5.347112 6.575122 4.016345 2.087412 26 C 4.701570 8.715515 12.424798 6.548039 7.727393 27 C 4.970576 8.055235 11.062510 4.901225 6.681214 28 C 6.075647 9.989972 13.528134 7.469748 8.745529 29 C 6.288019 9.417487 12.283059 6.071138 7.832857 30 C 6.762221 10.310425 13.468656 7.269063 8.796969 31 C 8.186959 11.700349 14.727726 8.494085 10.034070 32 H 2.769745 2.339760 6.064845 3.302183 4.100019 33 H 3.271961 3.889295 7.435542 2.587649 2.072608 34 H 3.394480 2.302208 6.349108 3.352474 2.058562 35 H 4.378264 4.953846 6.936022 2.523188 5.184894 36 H 4.786216 3.911500 5.443976 3.097553 5.164449 37 H 3.826014 4.606468 7.062395 3.842207 5.932221 38 H 5.198656 4.596679 6.385316 0.976442 2.441044 39 H 6.456204 4.490682 4.496148 2.321829 3.855616 40 H 6.932366 2.570490 2.607458 5.836712 5.199054 41 H 8.349279 5.192345 2.596168 4.753905 5.450429 42 H 5.849450 3.408475 6.090754 4.873759 2.131009 43 H 2.447045 6.810387 11.099362 6.172093 6.680944 44 H 7.999772 6.348984 7.066389 4.610968 3.128563 45 H 4.432925 8.687853 12.661207 7.043635 7.971245 46 H 4.898758 7.436509 10.139804 3.974308 6.027387 47 H 6.776272 10.847143 14.521285 8.508276 9.650888 48 H 7.111588 9.896608 12.403808 6.228028 8.140825 6 7 8 9 10 6 N 0.000000 7 N 5.084440 0.000000 8 N 6.953995 2.253241 0.000000 9 N 7.606647 10.683603 12.680528 0.000000 10 C 3.224430 2.970108 4.486133 10.370355 0.000000 11 C 2.492929 4.448677 5.927774 10.041578 1.560105 12 C 3.573144 2.424784 3.605086 10.415200 1.545753 13 C 4.664767 3.410238 4.381399 11.812237 1.533397 14 C 3.018583 5.375574 7.007218 10.086874 2.549175 15 C 1.297677 4.884484 6.485692 8.865593 2.552602 16 C 5.515812 4.291008 4.646076 12.912832 2.575006 17 C 5.490585 3.697486 4.704632 12.204208 2.546233 18 C 1.376114 5.981761 7.748311 6.861556 4.431610 19 C 6.845512 5.211497 5.189369 14.209111 3.864429 20 C 6.825614 4.721378 5.239794 13.557498 3.841315 21 C 6.046833 2.196877 1.322764 12.267349 3.592817 22 C 2.313573 6.461827 7.932771 7.770618 4.805449 23 C 7.387838 5.366497 5.445457 14.479648 4.329664 24 C 2.451822 6.697634 8.597891 5.392184 5.540266 25 C 6.393765 1.322915 1.352334 11.726114 4.116089 26 C 3.740463 7.875055 9.666391 4.830490 6.827825 27 C 2.827176 6.504610 8.584334 4.832324 5.599986 28 C 4.874415 8.733942 10.593280 3.508797 7.926169 29 C 4.211708 7.516257 9.612195 3.510433 6.892132 30 C 5.067747 8.577727 10.572738 2.591155 7.958977 31 C 6.462423 9.709700 11.710832 1.162448 9.276425 32 H 3.327727 4.961023 6.080329 10.932635 2.142766 33 H 2.955917 2.728564 4.164148 9.438190 2.158642 34 H 4.050630 3.300336 3.916835 11.094640 2.193289 35 H 2.785287 5.282575 7.155963 9.299688 2.825253 36 H 4.056023 5.497883 6.956665 11.049600 2.763647 37 H 3.253383 6.380831 7.967319 10.131003 3.498597 38 H 3.778531 1.925365 4.054701 9.701672 1.931979 39 H 5.261695 3.551596 4.950135 11.500972 2.706535 40 H 7.578231 6.045374 5.739767 15.049241 4.727442 41 H 7.567591 5.300749 5.830953 13.967361 4.711480 42 H 6.396995 3.225964 2.151526 12.874282 4.001108 43 H 3.357309 7.318398 8.672957 7.741863 5.824172 44 H 7.098302 2.102330 2.148858 11.889097 4.950432 45 H 4.103462 8.284209 9.918674 5.632101 7.119639 46 H 2.445552 5.763250 7.923189 5.652893 4.817470 47 H 5.841326 9.682579 11.466754 3.489934 8.905735 48 H 4.841563 7.656559 9.812327 3.493018 7.219657 11 12 13 14 15 11 C 0.000000 12 C 2.543921 0.000000 13 C 2.523229 2.527049 0.000000 14 C 1.529552 3.900476 3.069435 0.000000 15 C 1.504414 2.902122 3.869085 2.485059 0.000000 16 C 3.157734 3.097192 1.394916 3.824054 4.485578 17 C 3.565751 3.638489 1.396217 3.623389 4.912559 18 C 3.671369 4.439140 5.901786 4.273807 2.218352 19 C 4.436522 4.399921 2.450144 4.842295 5.822827 20 C 4.739761 4.803165 2.440816 4.678651 6.165005 21 C 4.893836 2.531403 3.604476 6.108616 5.427389 22 C 3.911297 4.569606 6.185953 4.755005 2.436680 23 C 5.068129 5.084902 2.796374 5.178516 6.523653 24 C 4.935902 5.560365 7.037370 5.324145 3.581288 25 C 5.633674 3.473918 4.211311 6.558475 6.141990 26 C 6.165317 6.698028 8.332243 6.597824 4.726915 27 C 5.214784 5.810527 7.049431 5.367924 4.117783 28 C 7.356079 7.825528 9.434961 7.671669 5.973783 29 C 6.576551 7.078001 8.318822 6.638611 5.502789 30 C 7.537828 7.996382 9.434230 7.694250 6.303136 31 C 8.912046 9.318515 10.733043 8.999738 7.713581 32 H 1.094567 2.815841 2.629994 2.151249 2.108073 33 H 2.799077 1.093127 3.462962 4.145156 2.576588 34 H 2.760840 1.090022 2.831384 4.230223 3.115675 35 H 2.163595 4.178136 3.541023 1.090941 2.740013 36 H 2.170737 4.235694 2.696072 1.093014 3.440269 37 H 2.163346 4.699178 4.010470 1.093051 2.718628 38 H 3.219158 2.407786 2.730699 3.776586 3.744008 39 H 3.753773 3.871942 2.129375 3.632262 4.938163 40 H 5.147898 5.083877 3.426228 5.620368 6.463730 41 H 5.623465 5.711840 3.426271 5.384420 7.023004 42 H 5.082664 2.871373 3.912386 6.384187 5.610181 43 H 4.945941 5.446028 7.187298 5.796606 3.496842 44 H 6.481468 4.456842 5.009197 7.273642 6.979686 45 H 6.351922 6.874227 8.600495 6.904716 4.857152 46 H 4.560416 5.209968 6.202177 4.607233 3.708520 47 H 8.296207 8.728657 10.419710 8.646882 6.871184 48 H 7.040068 7.510610 8.568086 6.968190 6.133935 16 17 18 19 20 16 C 0.000000 17 C 2.370827 0.000000 18 C 6.636424 6.810649 0.000000 19 C 1.384500 2.782507 7.994944 0.000000 20 C 2.757638 1.391007 8.145225 2.424306 0.000000 21 C 3.731996 4.289096 6.817108 4.490028 4.969778 22 C 6.652725 7.287603 1.372819 8.004982 8.553363 23 C 2.367721 2.385561 8.641776 1.386648 1.385721 24 C 7.910059 7.789930 1.469611 9.260439 9.158260 25 C 4.867553 4.321687 7.246377 5.533900 5.046552 26 C 9.122553 9.148006 2.509659 10.487285 10.513025 27 C 8.108105 7.568811 2.479915 9.408559 8.939793 28 C 10.317262 10.141243 3.778303 11.674343 11.519052 29 C 9.428479 8.736566 3.759321 10.711667 10.096891 30 C 10.459961 9.962473 4.270429 11.781865 11.335835 31 C 11.804979 11.179629 5.699115 13.112287 12.543059 32 H 2.737410 3.848236 4.306446 3.965605 4.814200 33 H 4.134892 4.488133 3.616601 5.466146 5.743855 34 H 2.891728 4.127743 4.771752 4.169487 5.122088 35 H 4.557293 3.837623 4.083732 5.576356 4.989542 36 H 3.362427 2.994352 5.340265 4.142925 3.837436 37 H 4.538582 4.624027 4.294734 5.499009 5.568872 38 H 4.016778 2.901712 4.921132 5.071899 4.220912 39 H 3.351003 1.084198 6.601038 3.866631 2.149029 40 H 2.152560 3.865863 8.647122 1.083408 3.410357 41 H 3.841649 2.165544 8.914216 3.399821 1.084102 42 H 3.660719 4.781623 7.089321 4.346659 5.341859 43 H 7.570996 8.326800 2.218982 8.912624 9.579348 44 H 5.754178 4.870507 7.952503 6.315169 5.500331 45 H 9.246348 9.540307 2.743132 10.613785 10.879652 46 H 7.343856 6.607763 2.665992 8.599229 7.967134 47 H 11.249450 11.171938 4.654571 12.615416 12.548561 48 H 9.767856 8.818572 4.627238 10.996049 10.145382 21 22 23 24 25 21 C 0.000000 22 C 6.864847 0.000000 23 C 5.035491 8.842771 0.000000 24 C 7.810642 2.537738 9.794722 0.000000 25 C 2.087950 7.656248 5.588624 7.939922 0.000000 26 C 8.864628 3.027198 11.096499 1.402479 9.068014 27 C 7.962223 3.773114 9.751420 1.402079 7.736051 28 C 9.900622 4.409749 12.199696 2.423934 9.890753 29 C 9.098584 4.954978 10.984912 2.424406 8.680626 30 C 10.011170 5.216108 12.154444 2.801031 9.718570 31 C 11.237217 6.621165 13.424274 4.229737 10.794609 32 H 4.930173 4.212645 4.835539 5.685534 6.023189 33 H 3.204524 3.814705 6.126716 4.640156 3.869710 34 H 2.645300 4.587781 5.111903 6.035127 4.133681 35 H 6.389010 4.860712 5.730298 4.883734 6.510662 36 H 6.128889 5.779551 4.317949 6.387294 6.558165 37 H 6.990779 4.636944 5.932197 5.351730 7.578329 38 H 3.678660 5.655509 5.121747 5.610345 3.143432 39 H 4.681108 7.269094 3.373116 7.410911 4.272689 40 H 4.997702 8.506491 2.161830 9.976479 6.279040 41 H 5.758590 9.426056 2.144065 9.830952 5.516808 42 H 1.081216 6.930669 5.130574 8.198596 3.147707 43 H 7.599835 1.080646 9.814011 2.947129 8.460351 44 H 3.133518 8.476978 6.175714 8.505460 1.081382 45 H 9.025292 2.731133 11.341183 2.163948 9.455614 46 H 7.347037 4.035645 8.844318 2.145666 7.013346 47 H 10.759858 5.071036 13.191080 3.407466 10.810473 48 H 9.418608 5.896758 11.137226 3.408115 8.772897 26 27 28 29 30 26 C 0.000000 27 C 2.413836 0.000000 28 C 1.384467 2.788035 0.000000 29 C 2.788348 1.385368 2.426021 0.000000 30 C 2.411073 2.410771 1.402140 1.401032 0.000000 31 C 3.716713 3.717637 2.451674 2.452221 1.428707 32 H 6.805121 6.136790 8.072184 7.515286 8.387793 33 H 5.724647 4.942831 6.824267 6.180908 7.025528 34 H 7.065034 6.491082 8.283830 7.798724 8.612905 35 H 6.218061 4.673275 7.157369 5.858680 7.007993 36 H 7.678948 6.353822 8.736460 7.592455 8.703532 37 H 6.506599 5.545265 7.603139 6.794790 7.733560 38 H 6.936713 5.260222 7.790081 6.336198 7.532959 39 H 8.798531 7.010442 9.683809 8.085719 9.371286 40 H 11.144496 10.233064 12.380517 11.563587 12.577839 41 H 11.210863 9.482119 12.143986 10.561223 11.853064 42 H 9.184028 8.511802 10.300642 9.704241 10.542179 43 H 2.920555 4.318686 4.255526 5.318800 5.297135 44 H 9.632880 8.151313 10.343994 8.974326 10.045717 45 H 1.085019 3.403463 2.130803 3.873267 3.388057 46 H 3.392034 1.084236 3.872183 2.148127 3.397788 47 H 2.146994 3.872768 1.084747 3.408299 2.158104 48 H 3.873198 2.148198 3.408464 1.084861 2.157009 31 32 33 34 35 31 C 0.000000 32 H 9.787873 0.000000 33 H 8.342510 3.261642 0.000000 34 H 9.974340 2.603070 1.780087 0.000000 35 H 8.249485 3.058853 4.250165 4.735927 0.000000 36 H 9.981933 2.499382 4.712339 4.525995 1.776520 37 H 9.042111 2.476707 4.853746 4.871631 1.774488 38 H 8.699991 4.031759 2.588317 3.459863 3.476530 39 H 10.519714 4.305745 4.524275 4.586106 3.526638 40 H 13.935008 4.493010 6.144161 4.649179 6.449234 41 H 12.997246 5.792877 6.597682 6.123227 5.549254 42 H 11.814634 4.889441 3.589654 2.545107 6.821621 43 H 6.631517 5.146268 4.653329 5.367772 5.918005 44 H 11.024780 6.955077 4.763338 5.185825 7.106689 45 H 4.580496 6.836966 5.920857 7.078874 6.684993 46 H 4.597385 5.567933 4.461564 5.988751 3.813155 47 H 2.673240 8.950591 7.709695 9.121361 8.177838 48 H 2.674315 8.044658 6.676755 8.327192 6.074743 36 37 38 39 40 36 H 0.000000 37 H 1.772951 0.000000 38 H 3.977324 4.812085 0.000000 39 H 3.143127 4.688888 2.417014 0.000000 40 H 4.950169 6.147987 6.049582 4.949947 0.000000 41 H 4.504276 6.272791 4.771642 2.500818 4.298281 42 H 6.392969 7.163909 4.508371 5.348456 4.633515 43 H 6.816466 5.599686 6.648597 8.329572 9.346103 44 H 7.241350 8.324832 3.667510 4.656448 7.094879 45 H 7.991332 6.721089 7.458762 9.302942 11.181988 46 H 5.520463 4.930555 4.355317 5.993148 9.476189 47 H 9.723313 8.518191 8.818433 10.741065 13.283669 48 H 7.836956 7.206370 6.427917 8.061695 11.905860 41 42 43 44 45 41 H 0.000000 42 H 6.220057 0.000000 43 H 10.471207 7.593426 0.000000 44 H 5.780659 4.164701 9.283188 0.000000 45 H 11.649148 9.221917 2.259378 10.103140 0.000000 46 H 8.462976 7.960916 4.788248 7.403430 4.295457 47 H 13.195182 11.112540 4.705906 11.270892 2.454412 48 H 10.505218 10.113880 6.340515 8.947413 4.958091 46 47 48 46 H 0.000000 47 H 4.956925 0.000000 48 H 2.481906 4.303454 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758271 0.0625942 0.0597043 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7213638971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000003 -0.000055 -0.000028 Rot= 1.000000 -0.000016 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3538 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2408 723. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681250 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 -0.000004700 -0.000000380 -0.000014416 2 9 0.000002629 -0.000003078 0.000003658 3 9 -0.000009588 0.000000346 -0.000001817 4 8 -0.000008154 -0.000003287 -0.000001521 5 7 -0.000013842 0.000017352 0.000022207 6 7 -0.000009265 0.000005189 0.000020959 7 7 0.000004299 0.000006685 0.000001666 8 7 0.000008291 -0.000017067 -0.000003755 9 7 -0.000022406 0.000004975 0.000006472 10 6 0.000005614 -0.000011338 0.000007774 11 6 0.000002247 0.000018487 -0.000008549 12 6 -0.000002567 -0.000004238 -0.000019068 13 6 -0.000003834 -0.000003800 -0.000006956 14 6 -0.000002486 -0.000001680 0.000000031 15 6 0.000005937 -0.000004613 -0.000004807 16 6 0.000010858 -0.000000775 -0.000001041 17 6 0.000003254 0.000003645 0.000002097 18 6 0.000005730 0.000002401 -0.000000734 19 6 -0.000019028 0.000000731 -0.000015708 20 6 -0.000006940 -0.000002312 0.000001023 21 6 0.000004236 -0.000006422 -0.000002535 22 6 0.000002751 -0.000005137 -0.000002302 23 6 0.000016943 0.000001075 0.000011969 24 6 0.000003388 -0.000005832 -0.000004012 25 6 0.000003465 0.000001173 0.000004400 26 6 -0.000000696 0.000008132 -0.000016168 27 6 -0.000000279 -0.000005642 0.000007716 28 6 -0.000016759 -0.000000984 -0.000008437 29 6 0.000005204 -0.000000366 0.000011733 30 6 -0.000008999 0.000007060 -0.000001086 31 6 0.000037566 -0.000006165 -0.000012245 32 1 -0.000000958 -0.000004260 0.000004657 33 1 0.000003197 0.000000556 -0.000000998 34 1 0.000000104 -0.000000584 0.000005045 35 1 -0.000001345 0.000002744 0.000000287 36 1 -0.000003294 -0.000001462 -0.000005488 37 1 0.000002241 -0.000002703 -0.000005828 38 1 0.000004399 0.000002588 0.000004713 39 1 0.000000918 0.000004091 0.000003374 40 1 0.000004034 -0.000000670 0.000001291 41 1 0.000000809 0.000002766 0.000002676 42 1 -0.000002803 0.000001878 0.000007881 43 1 0.000002263 -0.000003667 -0.000002247 44 1 -0.000002876 0.000002570 0.000005419 45 1 0.000000952 -0.000002526 0.000006967 46 1 -0.000002922 0.000001928 -0.000002428 47 1 0.000001880 -0.000000476 -0.000000517 48 1 0.000000532 0.000003093 -0.000001351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037566 RMS 0.000007837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021182 RMS 0.000004278 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= -4.21D-08 DEPred=-4.98D-08 R= 8.45D-01 Trust test= 8.45D-01 RLast= 2.57D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00137 0.00357 0.00464 0.00543 0.00716 Eigenvalues --- 0.00832 0.01002 0.01288 0.01505 0.01652 Eigenvalues --- 0.01699 0.01801 0.01890 0.02000 0.02062 Eigenvalues --- 0.02073 0.02136 0.02143 0.02172 0.02177 Eigenvalues --- 0.02181 0.02182 0.02194 0.02211 0.02216 Eigenvalues --- 0.02237 0.02245 0.02270 0.02276 0.02283 Eigenvalues --- 0.02404 0.02498 0.02503 0.02562 0.02812 Eigenvalues --- 0.02869 0.03873 0.04875 0.04940 0.05352 Eigenvalues --- 0.05633 0.05673 0.05711 0.05899 0.05946 Eigenvalues --- 0.06790 0.08034 0.08566 0.09351 0.12758 Eigenvalues --- 0.14544 0.15821 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16035 0.16080 0.16244 0.16425 0.17090 Eigenvalues --- 0.17824 0.18973 0.20052 0.21972 0.22303 Eigenvalues --- 0.22701 0.22979 0.23478 0.24010 0.24185 Eigenvalues --- 0.24337 0.24737 0.24800 0.24971 0.24996 Eigenvalues --- 0.25018 0.25392 0.25763 0.25848 0.26306 Eigenvalues --- 0.27551 0.27789 0.29102 0.29522 0.30864 Eigenvalues --- 0.31801 0.33233 0.33491 0.34408 0.34473 Eigenvalues --- 0.34482 0.34535 0.34753 0.34810 0.35143 Eigenvalues --- 0.35393 0.35405 0.35467 0.35476 0.35526 Eigenvalues --- 0.35608 0.35649 0.35827 0.35888 0.36005 Eigenvalues --- 0.36403 0.41422 0.41700 0.42304 0.42693 Eigenvalues --- 0.42932 0.43306 0.45213 0.45772 0.46280 Eigenvalues --- 0.46753 0.47129 0.47392 0.47629 0.47746 Eigenvalues --- 0.47998 0.48655 0.48786 0.49628 0.52795 Eigenvalues --- 0.53276 0.54015 0.56373 0.56976 0.61079 Eigenvalues --- 0.63143 0.65669 1.27739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.02613495D-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: 1.88795 -0.62470 -0.12655 -0.23262 0.09592 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071773 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30311 -0.00001 0.00014 -0.00006 0.00007 3.30319 R2 3.23395 0.00000 -0.00007 0.00004 -0.00003 3.23392 R3 2.55331 0.00000 0.00002 0.00001 0.00002 2.55333 R4 2.52947 0.00001 -0.00001 0.00001 -0.00000 2.52946 R5 2.65222 -0.00000 -0.00005 0.00000 -0.00005 2.65217 R6 1.84521 0.00000 -0.00004 0.00002 -0.00002 1.84519 R7 2.54982 0.00001 -0.00004 0.00002 -0.00002 2.54980 R8 2.73567 0.00001 -0.00002 0.00002 -0.00000 2.73567 R9 2.53486 -0.00001 0.00001 -0.00001 0.00000 2.53486 R10 2.45225 -0.00001 -0.00001 -0.00002 -0.00003 2.45223 R11 2.60048 -0.00000 0.00006 -0.00002 0.00004 2.60051 R12 2.49995 -0.00001 -0.00001 -0.00000 -0.00002 2.49993 R13 2.49966 -0.00001 0.00002 -0.00003 -0.00000 2.49966 R14 2.55554 -0.00001 0.00006 -0.00003 0.00003 2.55557 R15 2.19671 -0.00002 0.00002 -0.00002 -0.00000 2.19671 R16 2.94817 -0.00001 0.00003 -0.00002 0.00001 2.94818 R17 2.92105 0.00000 -0.00004 0.00003 -0.00001 2.92104 R18 2.89770 -0.00000 -0.00003 0.00002 -0.00001 2.89769 R19 2.89043 0.00001 -0.00004 0.00003 -0.00001 2.89043 R20 2.84293 -0.00000 -0.00002 0.00001 -0.00001 2.84292 R21 2.06843 0.00001 0.00000 0.00001 0.00001 2.06844 R22 2.06571 0.00000 -0.00001 0.00001 0.00000 2.06571 R23 2.05984 0.00000 -0.00002 0.00001 -0.00000 2.05984 R24 2.63601 -0.00000 -0.00006 0.00002 -0.00004 2.63597 R25 2.63847 -0.00001 0.00005 -0.00002 0.00003 2.63849 R26 2.06158 -0.00000 0.00001 -0.00001 0.00000 2.06158 R27 2.06550 0.00000 -0.00000 0.00001 0.00001 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00001 2.06558 R29 2.61633 0.00001 0.00002 0.00000 0.00003 2.61635 R30 2.62862 0.00000 -0.00004 0.00002 -0.00002 2.62860 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R32 2.59425 -0.00000 -0.00001 -0.00000 -0.00001 2.59424 R33 2.77716 -0.00000 -0.00003 0.00001 -0.00002 2.77715 R34 2.62038 -0.00001 -0.00002 -0.00001 -0.00003 2.62035 R35 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00004 -0.00002 0.00002 2.61866 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R38 2.04320 0.00000 -0.00001 0.00001 0.00000 2.04321 R39 2.04213 0.00000 -0.00001 0.00000 -0.00000 2.04212 R40 2.65030 -0.00001 0.00002 -0.00002 -0.00001 2.65030 R41 2.64954 -0.00001 -0.00002 0.00000 -0.00002 2.64953 R42 2.04352 0.00000 -0.00000 0.00000 -0.00000 2.04352 R43 2.61626 -0.00001 0.00004 -0.00003 0.00001 2.61628 R44 2.05039 0.00001 -0.00003 0.00003 0.00000 2.05039 R45 2.61797 0.00000 0.00001 0.00000 0.00001 2.61797 R46 2.04891 0.00000 0.00000 0.00000 0.00001 2.04892 R47 2.64966 -0.00001 -0.00002 0.00000 -0.00002 2.64964 R48 2.04987 0.00000 -0.00002 0.00001 -0.00001 2.04987 R49 2.64757 -0.00001 0.00001 -0.00002 -0.00000 2.64756 R50 2.05009 0.00000 -0.00002 0.00001 -0.00001 2.05008 R51 2.69986 0.00001 -0.00002 0.00003 0.00001 2.69988 A1 1.56302 0.00000 -0.00003 0.00002 -0.00001 1.56301 A2 1.87054 0.00000 0.00008 -0.00003 0.00004 1.87058 A3 2.09733 -0.00001 0.00000 -0.00002 -0.00002 2.09731 A4 1.91054 0.00000 0.00000 0.00001 0.00001 1.91056 A5 2.27451 0.00001 0.00001 0.00001 0.00002 2.27452 A6 1.95644 0.00001 -0.00001 0.00004 0.00003 1.95647 A7 1.79294 -0.00000 0.00001 -0.00001 0.00001 1.79295 A8 1.79088 0.00001 -0.00004 0.00004 0.00001 1.79088 A9 1.87362 0.00000 0.00007 -0.00006 0.00002 1.87364 A10 1.90493 -0.00000 0.00007 -0.00003 0.00004 1.90497 A11 1.93214 0.00000 -0.00004 0.00002 -0.00001 1.93213 A12 1.91957 0.00000 -0.00008 0.00005 -0.00004 1.91953 A13 1.90767 -0.00000 -0.00003 0.00001 -0.00003 1.90764 A14 1.92525 0.00000 0.00001 0.00001 0.00002 1.92527 A15 1.94058 -0.00000 0.00005 -0.00003 0.00002 1.94060 A16 1.96863 -0.00000 0.00001 -0.00000 0.00001 1.96864 A17 1.85556 0.00000 -0.00005 0.00004 -0.00002 1.85554 A18 1.91956 0.00001 -0.00007 0.00005 -0.00002 1.91954 A19 1.90245 -0.00000 -0.00001 0.00001 -0.00001 1.90244 A20 1.87378 -0.00000 0.00008 -0.00007 0.00001 1.87379 A21 1.94438 0.00001 -0.00005 0.00009 0.00004 1.94442 A22 1.89396 -0.00001 -0.00003 -0.00001 -0.00004 1.89392 A23 1.87783 -0.00000 0.00007 -0.00005 0.00002 1.87785 A24 1.89467 -0.00000 0.00003 -0.00001 0.00002 1.89469 A25 1.94540 -0.00000 -0.00001 -0.00002 -0.00003 1.94537 A26 1.90676 0.00000 -0.00002 0.00001 -0.00002 1.90674 A27 2.14777 -0.00000 0.00011 -0.00004 0.00006 2.14783 A28 2.10566 0.00000 -0.00006 0.00003 -0.00004 2.10562 A29 2.02975 0.00000 -0.00004 0.00002 -0.00003 2.02972 A30 1.92307 -0.00000 0.00005 -0.00005 0.00000 1.92307 A31 1.93080 0.00000 0.00002 0.00001 0.00003 1.93083 A32 1.92054 0.00001 -0.00003 0.00004 0.00001 1.92056 A33 1.90009 -0.00000 -0.00001 -0.00000 -0.00001 1.90008 A34 1.89685 -0.00000 -0.00003 0.00000 -0.00003 1.89682 A35 1.89180 -0.00000 -0.00001 0.00000 -0.00001 1.89179 A36 1.98248 -0.00000 -0.00000 -0.00002 -0.00002 1.98245 A37 2.11001 -0.00000 -0.00005 0.00002 -0.00003 2.10998 A38 2.19043 0.00001 0.00005 0.00001 0.00005 2.19048 A39 2.08239 -0.00000 -0.00001 0.00000 -0.00000 2.08239 A40 2.04260 0.00000 -0.00004 0.00001 -0.00003 2.04258 A41 2.15819 -0.00000 0.00005 -0.00002 0.00003 2.15822 A42 2.13383 -0.00000 0.00002 -0.00001 0.00001 2.13384 A43 2.05500 -0.00000 0.00002 -0.00003 -0.00000 2.05500 A44 2.09432 0.00000 -0.00004 0.00004 -0.00000 2.09432 A45 2.00057 -0.00001 -0.00002 -0.00001 -0.00003 2.00054 A46 2.07611 -0.00000 -0.00001 -0.00001 -0.00001 2.07610 A47 2.20649 0.00001 0.00003 0.00002 0.00005 2.20653 A48 2.04886 -0.00000 -0.00000 0.00000 -0.00000 2.04886 A49 2.11100 -0.00000 -0.00001 -0.00001 -0.00002 2.11098 A50 2.12333 0.00000 0.00001 0.00001 0.00002 2.12335 A51 2.06712 0.00000 0.00001 0.00000 0.00001 2.06713 A52 2.12196 -0.00000 0.00000 -0.00000 -0.00000 2.12196 A53 2.09411 0.00000 -0.00001 0.00000 -0.00001 2.09410 A54 1.92754 -0.00001 0.00002 -0.00003 -0.00001 1.92753 A55 2.14389 0.00001 -0.00012 0.00008 -0.00004 2.14385 A56 2.21172 -0.00000 0.00010 -0.00005 0.00006 2.21178 A57 1.92224 -0.00000 0.00007 -0.00003 0.00004 1.92228 A58 2.10763 0.00000 -0.00008 0.00004 -0.00004 2.10759 A59 2.25331 0.00000 0.00001 -0.00001 0.00000 2.25331 A60 2.06919 -0.00000 0.00004 -0.00001 0.00003 2.06921 A61 2.08538 -0.00000 -0.00001 0.00000 -0.00001 2.08538 A62 2.12861 0.00000 -0.00003 0.00001 -0.00002 2.12859 A63 2.12566 0.00000 0.00004 -0.00000 0.00003 2.12569 A64 2.08431 -0.00000 -0.00001 0.00001 -0.00001 2.08430 A65 2.07322 -0.00000 -0.00002 -0.00000 -0.00002 2.07320 A66 2.00283 -0.00001 0.00001 -0.00002 -0.00001 2.00282 A67 2.12277 0.00001 0.00001 0.00002 0.00002 2.12280 A68 2.15757 -0.00000 -0.00001 -0.00000 -0.00001 2.15756 A69 2.10935 0.00000 0.00001 -0.00000 0.00001 2.10936 A70 2.10076 0.00000 0.00003 -0.00000 0.00003 2.10078 A71 2.07305 -0.00000 -0.00004 0.00001 -0.00003 2.07302 A72 2.10941 0.00000 0.00003 -0.00001 0.00002 2.10943 A73 2.07262 0.00000 -0.00002 0.00000 -0.00002 2.07260 A74 2.10116 -0.00000 -0.00001 0.00001 -0.00001 2.10115 A75 2.09122 0.00001 -0.00002 0.00003 0.00001 2.09123 A76 2.09993 -0.00000 0.00000 -0.00001 -0.00001 2.09992 A77 2.09203 -0.00000 0.00002 -0.00002 -0.00000 2.09203 A78 2.09105 0.00000 -0.00003 0.00003 -0.00000 2.09105 A79 2.10042 -0.00000 0.00002 -0.00001 0.00001 2.10043 A80 2.09172 -0.00000 0.00001 -0.00001 -0.00001 2.09171 A81 2.09212 -0.00001 0.00002 -0.00004 -0.00001 2.09211 A82 2.09447 0.00000 -0.00001 0.00002 0.00000 2.09447 A83 2.09660 0.00001 -0.00001 0.00002 0.00001 2.09661 A84 3.14087 0.00001 -0.00055 0.00059 0.00004 3.14091 A85 3.14147 -0.00002 0.00039 -0.00079 -0.00040 3.14107 D1 0.00659 -0.00000 -0.00000 -0.00007 -0.00008 0.00651 D2 3.12442 0.00000 -0.00005 0.00004 -0.00001 3.12440 D3 -0.00451 0.00000 0.00004 0.00002 0.00006 -0.00444 D4 3.13273 0.00000 0.00011 0.00005 0.00016 3.13289 D5 -2.80475 0.00000 0.00052 -0.00004 0.00049 -2.80426 D6 -0.72478 0.00000 0.00050 -0.00003 0.00047 -0.72430 D7 1.39752 0.00000 0.00054 -0.00002 0.00052 1.39803 D8 3.10370 -0.00000 0.00025 -0.00010 0.00014 3.10384 D9 0.00090 -0.00000 -0.00005 -0.00007 -0.00012 0.00078 D10 -0.98877 -0.00000 -0.00021 -0.00012 -0.00033 -0.98910 D11 1.09613 -0.00000 -0.00022 -0.00008 -0.00030 1.09582 D12 -3.12594 -0.00000 -0.00022 -0.00011 -0.00033 -3.12627 D13 2.10484 -0.00000 0.00016 -0.00016 0.00000 2.10484 D14 -2.09345 -0.00000 0.00015 -0.00012 0.00003 -2.09343 D15 -0.03233 -0.00001 0.00015 -0.00015 -0.00000 -0.03233 D16 -0.00616 0.00000 0.00006 0.00013 0.00019 -0.00597 D17 -3.14061 0.00000 -0.00015 0.00011 -0.00004 -3.14065 D18 -3.10376 0.00000 -0.00027 0.00017 -0.00011 -3.10387 D19 0.04498 0.00000 -0.00049 0.00014 -0.00035 0.04464 D20 -0.00668 0.00000 -0.00003 0.00010 0.00007 -0.00661 D21 -3.12322 0.00000 0.00002 -0.00002 0.00000 -3.12322 D22 0.00314 -0.00000 0.00006 -0.00008 -0.00002 0.00312 D23 -3.13413 -0.00000 -0.00001 -0.00008 -0.00009 -3.13422 D24 0.00466 -0.00000 0.00002 -0.00001 0.00002 0.00468 D25 3.14119 0.00000 0.00001 0.00005 0.00007 3.14126 D26 0.00835 -0.00000 -0.00005 -0.00012 -0.00017 0.00818 D27 -3.14073 -0.00000 0.00018 -0.00010 0.00008 -3.14066 D28 -0.00823 0.00000 0.00001 0.00008 0.00009 -0.00813 D29 3.13855 0.00000 0.00002 0.00002 0.00004 3.13859 D30 -0.91591 -0.00000 -0.00005 0.00017 0.00012 -0.91579 D31 1.24981 0.00000 -0.00010 0.00021 0.00011 1.24993 D32 -2.98432 -0.00000 -0.00003 0.00015 0.00012 -2.98419 D33 -2.98647 0.00000 -0.00013 0.00021 0.00008 -2.98639 D34 -0.82074 0.00000 -0.00018 0.00025 0.00008 -0.82066 D35 1.22831 0.00000 -0.00010 0.00019 0.00009 1.22840 D36 1.18064 -0.00000 -0.00007 0.00017 0.00009 1.18074 D37 -2.93682 0.00000 -0.00012 0.00021 0.00009 -2.93673 D38 -0.88776 -0.00000 -0.00005 0.00015 0.00010 -0.88766 D39 1.16999 -0.00000 -0.00013 -0.00011 -0.00024 1.16975 D40 -0.91448 -0.00000 -0.00009 -0.00014 -0.00023 -0.91471 D41 -3.01542 0.00000 -0.00008 -0.00013 -0.00021 -3.01562 D42 -3.06199 -0.00000 -0.00006 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-3.11743 0.00000 -0.00020 -0.00000 -0.00020 -3.11763 D61 1.06384 0.00000 -0.00024 0.00003 -0.00021 1.06364 D62 -1.02611 -0.00000 -0.00022 -0.00001 -0.00022 -1.02633 D63 1.92634 0.00000 0.00021 0.00002 0.00023 1.92657 D64 -1.24200 0.00000 0.00015 0.00015 0.00030 -1.24170 D65 -2.17960 0.00000 0.00022 0.00003 0.00025 -2.17935 D66 0.93524 0.00000 0.00016 0.00016 0.00032 0.93556 D67 -0.11193 0.00000 0.00022 0.00002 0.00024 -0.11170 D68 3.00291 0.00000 0.00016 0.00015 0.00031 3.00321 D69 -0.00019 -0.00000 0.00012 -0.00005 0.00007 -0.00013 D70 -3.14110 -0.00000 0.00014 -0.00010 0.00004 -3.14106 D71 3.13611 -0.00000 -0.00002 0.00006 0.00003 3.13614 D72 -0.00480 -0.00000 0.00000 0.00001 0.00001 -0.00479 D73 3.14032 0.00000 -0.00011 0.00006 -0.00005 3.14026 D74 0.00731 -0.00000 -0.00012 0.00005 -0.00007 0.00724 D75 0.00388 -0.00000 0.00002 -0.00004 -0.00002 0.00386 D76 -3.12912 -0.00000 0.00002 -0.00006 -0.00004 -3.12917 D77 -3.13875 0.00000 0.00002 -0.00003 -0.00001 -3.13876 D78 0.00295 0.00000 0.00003 -0.00003 -0.00000 0.00295 D79 0.00217 0.00000 -0.00001 0.00002 0.00001 0.00218 D80 -3.13932 0.00000 0.00001 0.00001 0.00002 -3.13930 D81 -0.00047 0.00000 -0.00004 0.00005 0.00001 -0.00046 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13234 0.00000 -0.00003 0.00007 0.00004 3.13238 D84 -0.00819 0.00000 0.00001 0.00001 0.00002 -0.00817 D85 0.00187 0.00000 -0.00006 0.00003 -0.00004 0.00183 D86 -3.13490 -0.00000 -0.00014 -0.00000 -0.00014 -3.13504 D87 3.13875 0.00000 0.00002 0.00003 0.00004 3.13880 D88 0.00199 -0.00000 -0.00006 -0.00000 -0.00006 0.00192 D89 -3.04206 -0.00001 -0.00101 -0.00020 -0.00121 -3.04327 D90 0.10006 -0.00000 -0.00105 -0.00014 -0.00119 0.09887 D91 0.10442 -0.00001 -0.00110 -0.00020 -0.00130 0.10313 D92 -3.03664 -0.00001 -0.00114 -0.00014 -0.00127 -3.03792 D93 3.14157 0.00000 -0.00001 0.00002 0.00001 3.14158 D94 0.00160 -0.00000 -0.00001 -0.00001 -0.00002 0.00158 D95 -0.00012 0.00000 -0.00002 0.00002 -0.00000 -0.00013 D96 -3.14010 0.00000 -0.00003 -0.00001 -0.00003 -3.14013 D97 3.14082 -0.00000 0.00003 -0.00005 -0.00002 3.14080 D98 -0.00241 -0.00000 0.00003 -0.00002 0.00001 -0.00240 D99 -0.00182 0.00000 -0.00001 0.00000 -0.00000 -0.00182 D100 3.13814 0.00000 -0.00000 0.00003 0.00003 3.13816 D101 -3.13639 0.00000 -0.00009 0.00003 -0.00006 -3.13645 D102 0.01289 -0.00000 -0.00018 0.00003 -0.00015 0.01274 D103 0.00468 -0.00000 -0.00005 -0.00003 -0.00008 0.00460 D104 -3.12922 -0.00000 -0.00014 -0.00003 -0.00017 -3.12940 D105 3.13732 -0.00000 0.00007 -0.00003 0.00005 3.13736 D106 -0.00228 -0.00000 0.00008 -0.00003 0.00005 -0.00223 D107 -0.00376 0.00000 0.00003 0.00003 0.00007 -0.00370 D108 3.13983 0.00000 0.00004 0.00002 0.00007 3.13990 D109 -0.00241 0.00000 0.00003 0.00000 0.00004 -0.00238 D110 -3.14032 0.00000 -0.00001 0.00001 -0.00000 -3.14032 D111 3.13161 0.00000 0.00012 0.00001 0.00012 3.13174 D112 -0.00629 0.00000 0.00008 0.00001 0.00009 -0.00621 D113 0.00059 0.00000 0.00000 -0.00001 -0.00000 0.00059 D114 -3.13975 -0.00000 -0.00001 -0.00001 -0.00002 -3.13978 D115 3.14016 0.00000 -0.00001 0.00000 -0.00000 3.14015 D116 -0.00019 -0.00000 -0.00002 -0.00000 -0.00002 -0.00022 D117 -0.00084 0.00000 0.00001 0.00002 0.00003 -0.00081 D118 -3.14094 0.00000 -0.00001 0.00002 0.00001 -3.14093 D119 3.13708 0.00000 0.00004 0.00002 0.00007 3.13715 D120 -0.00302 0.00000 0.00003 0.00002 0.00005 -0.00297 D121 0.00174 -0.00000 -0.00002 -0.00002 -0.00005 0.00169 D122 -3.14134 -0.00000 -0.00000 -0.00002 -0.00002 -3.14137 D123 -3.14109 -0.00000 -0.00001 -0.00002 -0.00003 -3.14112 D124 -0.00099 -0.00000 0.00001 -0.00002 -0.00001 -0.00099 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004302 0.000006 NO RMS Displacement 0.000718 0.000004 NO Predicted change in Energy=-3.351395D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747118 -1.706968 2.572379 2 9 0 -3.564934 -1.100841 1.742703 3 9 0 -7.000135 -1.093928 -1.428970 4 8 0 -0.861505 0.273286 -1.259459 5 7 0 -2.120706 2.034148 0.719529 6 7 0 1.546597 -1.026272 0.237423 7 7 0 -1.817533 2.732510 -0.394463 8 7 0 -3.498992 3.733736 0.722375 9 7 0 8.638142 0.955035 -1.671832 10 6 0 -1.551176 -0.214729 -0.138780 11 6 0 -0.886707 -1.567673 0.263664 12 6 0 -1.422031 0.801972 1.018360 13 6 0 -3.028116 -0.455276 -0.473569 14 6 0 -0.802621 -2.519193 -0.930931 15 6 0 0.476098 -1.388563 0.875155 16 6 0 -3.962334 -0.883112 0.469788 17 6 0 -3.505378 -0.256300 -1.770523 18 6 0 2.646922 -0.971685 1.062072 19 6 0 -5.298150 -1.104674 0.181024 20 6 0 -4.837505 -0.465764 -2.111744 21 6 0 -3.125248 2.641683 1.368467 22 6 0 2.399040 -1.308665 2.369594 23 6 0 -5.713382 -0.886833 -1.123919 24 6 0 3.941280 -0.567626 0.495413 25 6 0 -2.673836 3.739865 -0.349037 26 6 0 5.122138 -0.602932 1.251236 27 6 0 4.004727 -0.133324 -0.836187 28 6 0 6.330296 -0.212063 0.699563 29 6 0 5.208201 0.259166 -1.399086 30 6 0 6.380306 0.222938 -0.632444 31 6 0 7.625074 0.626436 -1.206001 32 1 0 -1.531952 -2.011699 1.028247 33 1 0 -0.363001 1.030099 1.164458 34 1 0 -1.835439 0.405388 1.945700 35 1 0 -0.143588 -2.105819 -1.695753 36 1 0 -1.792392 -2.679254 -1.366157 37 1 0 -0.405533 -3.486395 -0.612165 38 1 0 -1.052797 1.228736 -1.322233 39 1 0 -2.796554 0.064968 -2.525399 40 1 0 -5.986895 -1.435184 0.949243 41 1 0 -5.196129 -0.308346 -3.122626 42 1 0 -3.539730 2.263496 2.292704 43 1 0 3.081792 -1.339795 3.206657 44 1 0 -2.693961 4.502037 -1.115897 45 1 0 5.104452 -0.945374 2.280649 46 1 0 3.091751 -0.107764 -1.420481 47 1 0 7.238527 -0.244010 1.291816 48 1 0 5.247394 0.595377 -2.429785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432781 0.000000 3 F 8.741083 4.675485 0.000000 4 O 4.603483 4.267286 6.291326 0.000000 5 N 5.064921 3.600117 6.181403 2.933021 0.000000 6 N 2.560183 5.329088 8.707931 3.119048 4.800803 7 N 5.923559 4.723925 6.524661 2.776687 1.349296 8 N 7.145154 4.941513 6.339765 4.781079 2.188214 9 N 9.347077 12.837474 15.773805 9.533002 11.074109 10 C 3.854779 2.894891 5.668221 1.403470 2.473562 11 C 2.831775 3.094897 6.361088 2.389491 3.834538 12 C 3.662645 2.955910 6.379585 2.404611 1.447655 13 C 5.009683 2.369977 4.134925 2.417153 2.905875 14 C 3.915939 4.097611 6.378762 2.812354 5.019390 15 C 1.747971 4.143110 7.828783 3.017864 4.299135 16 C 5.222889 1.351164 3.588587 3.733991 3.458955 17 C 6.248917 3.613801 3.609931 2.744397 3.655657 18 C 2.535926 6.250367 9.964233 4.387313 5.646471 19 C 6.528905 2.333002 2.342850 4.863906 4.498705 20 C 7.393891 4.108470 2.353240 4.132936 4.652598 21 C 5.946040 3.786801 6.065904 4.199980 1.341389 22 C 1.711319 6.000431 10.140004 5.128718 5.858773 23 C 7.488211 3.588754 1.338535 4.990487 4.983749 24 C 3.976753 7.627798 11.121817 5.182032 6.600540 25 C 7.064389 5.348071 6.576372 4.016289 2.087404 26 C 4.701607 8.715197 12.424736 6.547925 7.726298 27 C 4.970583 8.055217 11.062600 4.901500 6.681251 28 C 6.075694 9.989676 13.528071 7.469627 8.744443 29 C 6.288043 9.417449 12.283128 6.071328 7.832750 30 C 6.762265 10.310262 13.468659 7.269079 8.796335 31 C 8.187014 11.700197 14.727732 8.494091 10.033421 32 H 2.769723 2.339470 6.064753 3.302159 4.100099 33 H 3.272025 3.889427 7.435650 2.587788 2.072583 34 H 3.394757 2.302409 6.349050 3.352468 2.058575 35 H 4.378286 4.953642 6.935945 2.523073 5.184777 36 H 4.786075 3.911304 5.444060 3.097648 5.164691 37 H 3.825740 4.606309 7.062566 3.842148 5.932253 38 H 5.198659 4.596911 6.385686 0.976431 2.440883 39 H 6.456369 4.490681 4.496142 2.321727 3.855386 40 H 6.932199 2.570460 2.607490 5.836682 5.199660 41 H 8.349336 5.192328 2.596160 4.753804 5.450473 42 H 5.849776 3.409091 6.090776 4.873570 2.130988 43 H 2.447004 6.810230 11.099313 6.172343 6.680965 44 H 7.999760 6.349995 7.067954 4.610948 3.128560 45 H 4.433000 8.687451 12.661136 7.043447 7.969790 46 H 4.898743 7.436625 10.139958 3.974841 6.028029 47 H 6.776317 10.846761 14.521175 8.508062 9.649495 48 H 7.111605 9.896663 12.403925 6.228327 8.141077 6 7 8 9 10 6 N 0.000000 7 N 5.083807 0.000000 8 N 6.953476 2.253239 0.000000 9 N 7.606632 10.682332 12.679252 0.000000 10 C 3.224334 2.970276 4.486195 10.370188 0.000000 11 C 2.492944 4.448724 5.927848 10.041561 1.560108 12 C 3.572827 2.424761 3.605082 10.414780 1.545746 13 C 4.664713 3.410828 4.381760 11.812129 1.533394 14 C 3.018723 5.375707 7.007350 10.086982 2.549194 15 C 1.297662 4.884252 6.485571 8.865583 2.552605 16 C 5.515687 4.291832 4.646909 12.912680 2.575028 17 C 5.490643 3.698020 4.704781 12.204186 2.546216 18 C 1.376133 5.981129 7.747815 6.861575 4.431597 19 C 6.845428 5.212472 5.190399 14.209001 3.864465 20 C 6.825651 4.722102 5.240195 13.557480 3.841297 21 C 6.046428 2.196882 1.322762 12.266440 3.592852 22 C 2.313560 6.461470 7.932586 7.770705 4.805502 23 C 7.387827 5.367438 5.446281 14.479604 4.329686 24 C 2.451821 6.696768 8.597144 5.392213 5.540200 25 C 6.393125 1.322906 1.352348 11.724585 4.116234 26 C 3.740525 7.873533 9.664899 4.830516 6.827589 27 C 2.827083 6.504370 8.584234 4.832326 5.600095 28 C 4.874452 8.732383 10.591730 3.508816 7.925934 29 C 4.211634 7.515826 9.611891 3.510430 6.892179 30 C 5.067735 8.576663 10.571744 2.591162 7.958874 31 C 6.462414 9.708602 11.709773 1.162448 9.276318 32 H 3.327752 4.961167 6.080528 10.932647 2.142760 33 H 2.955440 2.728387 4.164075 9.437731 2.158654 34 H 4.050435 3.300330 3.916865 11.094347 2.193264 35 H 2.785554 5.282507 7.155870 9.299902 2.825189 36 H 4.056188 5.498364 6.957074 11.049775 2.763787 37 H 3.253431 6.380903 7.967482 10.131004 3.498627 38 H 3.778153 1.925335 4.054543 9.701105 1.931977 39 H 5.261839 3.551782 4.949880 11.501003 2.706500 40 H 7.578087 6.046388 5.740981 15.049083 4.727463 41 H 7.567675 5.301377 5.831186 13.967390 4.711452 42 H 6.396677 3.225958 2.151557 12.873624 4.001008 43 H 3.357302 7.318136 8.672894 7.742024 5.824270 44 H 7.097606 2.102337 2.148862 11.887256 4.950616 45 H 4.103615 8.282326 9.916730 5.632107 7.119331 46 H 2.445364 5.763761 7.923816 5.652891 4.817777 47 H 5.841382 9.680673 11.464774 3.489963 8.905411 48 H 4.841451 7.656570 9.812476 3.492996 7.219802 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523207 2.527060 0.000000 14 C 1.529549 3.900454 3.069489 0.000000 15 C 1.504406 2.902041 3.869056 2.485034 0.000000 16 C 3.157624 3.097350 1.394894 3.823946 4.485474 17 C 3.565818 3.638426 1.396231 3.623603 4.912615 18 C 3.671401 4.438935 5.901773 4.273896 2.218378 19 C 4.436443 4.400083 2.450156 4.842219 5.822744 20 C 4.739786 4.803142 2.440823 4.678801 6.165022 21 C 4.893907 2.531414 3.604675 6.108720 5.427332 22 C 3.911286 4.569596 6.185942 4.754942 2.436686 23 C 5.068109 5.084989 2.796400 5.178554 6.523626 24 C 4.935916 5.560070 7.037331 5.324253 3.581289 25 C 5.633754 3.473903 4.211915 6.558647 6.141783 26 C 6.165406 6.697322 8.332070 6.598233 4.726980 27 C 5.214705 5.810664 7.049540 5.367675 4.117710 28 C 7.356141 7.824862 9.434790 7.672018 5.973828 29 C 6.576472 7.078041 8.318890 6.638406 5.502726 30 C 7.537823 7.996055 9.434173 7.694336 6.303131 31 C 8.912039 9.318191 10.732987 8.999815 7.713578 32 H 1.094572 2.815834 2.629907 2.151245 2.108080 33 H 2.798949 1.093128 3.462991 4.145045 2.576376 34 H 2.760852 1.090020 2.831269 4.230235 3.115690 35 H 2.163595 4.178046 3.540978 1.090942 2.740079 36 H 2.170759 4.235802 2.696257 1.093018 3.440263 37 H 2.163354 4.699146 4.010590 1.093055 2.718509 38 H 3.219093 2.407662 2.730936 3.776596 3.743834 39 H 3.753918 3.871784 2.129385 3.632627 4.938296 40 H 5.147766 5.084057 3.426221 5.620216 6.463586 41 H 5.623520 5.711776 3.426277 5.384634 7.023053 42 H 5.082656 2.871351 3.912255 6.384176 5.610156 43 H 4.945920 5.446121 7.187310 5.796489 3.496845 44 H 6.481569 4.456831 5.009910 7.273861 6.979451 45 H 6.352123 6.873250 8.600266 6.905408 4.857313 46 H 4.560242 5.210546 6.202433 4.606602 3.708374 47 H 8.296301 8.727778 10.419461 8.647376 6.871249 48 H 7.039933 7.510900 8.568239 6.967768 6.133834 16 17 18 19 20 16 C 0.000000 17 C 2.370801 0.000000 18 C 6.636332 6.810739 0.000000 19 C 1.384514 2.782500 7.994879 0.000000 20 C 2.757610 1.390996 8.145288 2.424291 0.000000 21 C 3.732628 4.289063 6.816762 4.490736 4.969901 22 C 6.652626 7.287674 1.372812 8.004885 8.553389 23 C 2.367718 2.385572 8.641785 1.386632 1.385734 24 C 7.909950 7.790001 1.469602 9.260364 9.158314 25 C 4.868533 4.322201 7.245715 5.535120 5.047367 26 C 9.122323 9.147962 2.509672 10.487111 10.512989 27 C 8.108132 7.569001 2.479894 9.408600 8.939945 28 C 10.317040 10.141191 3.778317 11.674176 11.519009 29 C 9.428478 8.736712 3.759315 10.711686 10.097010 30 C 10.459850 9.962512 4.270441 11.781792 11.335869 31 C 11.804872 11.179663 5.699135 13.112219 12.543091 32 H 2.737214 3.848240 4.306479 3.965441 4.814160 33 H 4.134989 4.488147 3.616249 5.466269 5.743891 34 H 2.891752 4.127571 4.771654 4.169501 5.121929 35 H 4.557126 3.837700 4.083969 5.576207 4.989558 36 H 3.362360 2.994752 5.340374 4.142874 3.837727 37 H 4.538561 4.624321 4.294684 5.499041 5.569141 38 H 4.017044 2.901973 4.920842 5.072239 4.221217 39 H 3.350976 1.084196 6.601214 3.866622 2.149016 40 H 2.152559 3.865853 8.646986 1.083406 3.410354 41 H 3.841620 2.165532 8.914323 3.399801 1.084100 42 H 3.660978 4.781252 7.089112 4.346931 5.341558 43 H 7.570913 8.326890 2.218978 8.912529 9.579384 44 H 5.755258 4.871212 7.951743 6.316567 5.501412 45 H 9.246064 9.540230 2.743187 10.613573 10.879598 46 H 7.344004 6.608079 2.665952 8.599366 7.967378 47 H 11.249154 11.171820 4.654582 12.615184 12.548464 48 H 9.767934 8.818787 4.627225 10.996136 10.145559 21 22 23 24 25 21 C 0.000000 22 C 6.864784 0.000000 23 C 5.035955 8.842736 0.000000 24 C 7.810103 2.537755 9.794725 0.000000 25 C 2.087965 7.655892 5.589778 7.938975 0.000000 26 C 8.863444 3.027217 11.096416 1.402476 9.066309 27 C 7.962267 3.773154 9.751523 1.402071 7.735768 28 C 9.899424 4.409797 12.199614 2.423942 9.888967 29 C 9.098468 4.955041 10.984991 2.424417 8.680114 30 C 10.010471 5.216178 12.154441 2.801053 9.717334 31 C 11.236482 6.621248 13.424274 4.229766 10.793302 32 H 4.930345 4.212620 4.835442 5.685555 6.023395 33 H 3.204501 3.814584 6.126816 4.639740 3.869554 34 H 2.645339 4.587862 5.111833 6.034946 4.133698 35 H 6.388937 4.860808 5.730230 4.883994 6.510593 36 H 6.129195 5.779485 4.318057 6.387442 6.558701 37 H 6.990929 4.636704 5.932359 5.351703 7.578474 38 H 3.678497 5.655367 5.122111 5.609952 3.143349 39 H 4.680779 7.269252 3.373123 7.411065 4.272760 40 H 4.998561 8.506311 2.161827 9.976337 6.280368 41 H 5.758570 9.426119 2.144068 9.831057 5.517497 42 H 1.081219 6.930746 5.130560 8.198233 3.147735 43 H 7.599898 1.080645 9.813978 2.947170 8.460092 44 H 3.133528 8.476531 6.177126 8.504365 1.081382 45 H 9.023692 2.731144 11.341078 2.163962 9.453490 46 H 7.347705 4.035676 8.844505 2.145652 7.013860 47 H 10.758296 5.071068 13.190942 3.407465 10.808265 48 H 9.418876 5.896825 11.137363 3.408122 8.772867 26 27 28 29 30 26 C 0.000000 27 C 2.413809 0.000000 28 C 1.384474 2.788010 0.000000 29 C 2.788338 1.385372 2.426000 0.000000 30 C 2.411078 2.410770 1.402129 1.401029 0.000000 31 C 3.716725 3.717649 2.451673 2.452232 1.428714 32 H 6.805238 6.136711 8.072278 7.515214 8.387808 33 H 5.723729 4.942993 6.823439 6.180970 7.025138 34 H 7.064479 6.491274 8.283316 7.798836 8.612698 35 H 6.218624 4.673125 7.157864 5.858567 7.008204 36 H 7.679360 6.353677 8.736835 7.592345 8.703680 37 H 6.507055 5.544696 7.603503 6.794297 7.733509 38 H 6.935962 5.260228 7.789327 6.336093 7.532494 39 H 8.798564 7.010718 9.683827 8.085938 9.371392 40 H 11.144257 10.233040 12.380289 11.563549 12.577709 41 H 11.210891 9.482309 12.144005 10.561380 11.853148 42 H 9.183083 8.511964 10.299704 9.704275 10.541702 43 H 2.920556 4.318793 4.255594 5.318944 5.297266 44 H 9.630962 8.150903 10.341946 8.973646 10.044239 45 H 1.085021 3.403453 2.130792 3.873259 3.388047 46 H 3.392010 1.084240 3.872161 2.148128 3.397787 47 H 2.146992 3.872740 1.084744 3.408278 2.158091 48 H 3.873184 2.148205 3.408438 1.084857 2.156997 31 32 33 34 35 31 C 0.000000 32 H 9.787887 0.000000 33 H 8.342144 3.261523 0.000000 34 H 9.974135 2.603100 1.780077 0.000000 35 H 8.249677 3.058854 4.250051 4.735894 0.000000 36 H 9.982078 2.499325 4.712374 4.526065 1.776518 37 H 9.042049 2.476793 4.853547 4.871681 1.774476 38 H 8.699524 4.031720 2.588224 3.459742 3.476411 39 H 10.519809 4.305828 4.524234 4.585886 3.526876 40 H 13.934886 4.492786 6.144276 4.649218 6.449031 41 H 12.997327 5.792870 6.597700 6.123037 5.549329 42 H 11.814133 4.889511 3.589681 2.545110 6.821472 43 H 6.631668 5.146219 4.653341 5.367945 5.918065 44 H 11.023197 6.955312 4.763165 5.185843 7.106644 45 H 4.580486 6.837209 5.919580 7.078053 6.685830 46 H 4.597397 5.567753 4.462282 5.989299 3.812534 47 H 2.673234 8.950726 7.708619 9.120643 8.178479 48 H 2.674317 8.044524 6.677133 8.327514 6.074369 36 37 38 39 40 36 H 0.000000 37 H 1.772952 0.000000 38 H 3.977601 4.812027 0.000000 39 H 3.143713 4.689309 2.417158 0.000000 40 H 4.950015 6.147932 6.049909 4.949936 0.000000 41 H 4.504643 6.273135 4.771922 2.500801 4.298277 42 H 6.393061 7.163987 4.508141 5.347893 4.633977 43 H 6.816337 5.599351 6.648536 8.329753 9.345914 44 H 7.241988 8.325004 3.667491 4.656695 7.096395 45 H 7.991995 6.721986 7.457830 9.302945 11.181706 46 H 5.519997 4.929454 4.355820 5.993565 9.476258 47 H 9.723822 8.518794 8.817499 10.741017 13.283375 48 H 7.836651 7.205566 6.428081 8.061983 11.905892 41 42 43 44 45 41 H 0.000000 42 H 6.219633 0.000000 43 H 10.471280 7.593654 0.000000 44 H 5.781660 4.164727 9.282823 0.000000 45 H 11.649170 9.220568 2.259250 10.100795 0.000000 46 H 8.463244 7.961606 4.788362 7.403885 4.295453 47 H 13.195155 11.111264 4.705933 11.268379 2.454380 48 H 10.505424 10.114251 6.340679 8.947257 4.958078 46 47 48 46 H 0.000000 47 H 4.956900 0.000000 48 H 2.481915 4.303428 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757933 0.0625978 0.0597057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7061644740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000001 -0.000050 -0.000002 Rot= 1.000000 -0.000026 -0.000002 -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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2339 1793. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3150 594. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681254 A.U. after 6 cycles NFock= 6 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 -0.000012442 -0.000004410 -0.000027269 2 9 0.000002023 -0.000000917 -0.000002131 3 9 -0.000009866 -0.000000782 -0.000000826 4 8 0.000004308 -0.000002133 -0.000008742 5 7 0.000001806 0.000019751 0.000036968 6 7 0.000004925 -0.000000103 0.000014191 7 7 0.000003206 -0.000000544 -0.000008696 8 7 0.000022652 -0.000005015 0.000001049 9 7 -0.000019312 -0.000009551 0.000003570 10 6 0.000000880 -0.000020767 0.000019555 11 6 -0.000001466 0.000016258 -0.000006820 12 6 -0.000001718 -0.000002041 -0.000015645 13 6 -0.000005356 0.000002373 -0.000030188 14 6 -0.000002502 -0.000005365 -0.000006333 15 6 0.000005862 -0.000001336 0.000021174 16 6 0.000000490 -0.000004676 0.000020037 17 6 0.000007703 0.000004446 0.000008102 18 6 -0.000012291 0.000000934 -0.000007965 19 6 -0.000007922 0.000000746 -0.000006998 20 6 -0.000016634 -0.000003885 0.000003969 21 6 -0.000010524 -0.000024344 -0.000021640 22 6 0.000009834 -0.000002038 0.000005119 23 6 0.000021758 0.000006928 -0.000001072 24 6 0.000007543 -0.000003522 -0.000001597 25 6 -0.000014735 0.000001781 0.000011907 26 6 0.000007835 0.000008982 -0.000012690 27 6 -0.000002226 0.000000260 -0.000005464 28 6 -0.000022302 -0.000007115 0.000000840 29 6 0.000003699 -0.000003624 0.000014119 30 6 -0.000002297 -0.000001970 -0.000010185 31 6 0.000026242 0.000020702 -0.000004756 32 1 0.000005404 -0.000004250 0.000003322 33 1 0.000002195 -0.000001037 -0.000001928 34 1 -0.000002820 -0.000001596 0.000006335 35 1 -0.000001139 0.000003705 0.000000559 36 1 -0.000002381 0.000001087 -0.000003487 37 1 -0.000000290 -0.000000631 -0.000004659 38 1 0.000002590 0.000011150 0.000000492 39 1 0.000002278 0.000002115 0.000002862 40 1 0.000002574 -0.000001688 0.000001687 41 1 0.000000556 0.000002980 0.000001150 42 1 -0.000003037 0.000008401 0.000008327 43 1 0.000003548 -0.000002863 -0.000002797 44 1 -0.000001382 0.000002187 0.000005427 45 1 0.000000641 -0.000002954 0.000006007 46 1 -0.000000049 0.000002090 -0.000001511 47 1 0.000003368 -0.000001035 0.000000978 48 1 -0.000001226 0.000003314 -0.000004347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036968 RMS 0.000009711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021420 RMS 0.000004651 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= -3.25D-08 DEPred=-3.35D-08 R= 9.69D-01 Trust test= 9.69D-01 RLast= 3.10D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00119 0.00326 0.00397 0.00480 0.00717 Eigenvalues --- 0.00819 0.00996 0.01290 0.01513 0.01691 Eigenvalues --- 0.01758 0.01802 0.01950 0.02005 0.02062 Eigenvalues --- 0.02073 0.02136 0.02143 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 0.02499 0.02549 0.02636 0.02875 Eigenvalues --- 0.03755 0.03896 0.04889 0.05003 0.05406 Eigenvalues --- 0.05630 0.05703 0.05795 0.05903 0.06150 Eigenvalues --- 0.06800 0.08109 0.08485 0.09371 0.12802 Eigenvalues --- 0.14595 0.15862 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16053 0.16074 0.16360 0.16459 0.17111 Eigenvalues --- 0.17833 0.18989 0.20833 0.21978 0.22327 Eigenvalues --- 0.22695 0.23412 0.23591 0.24132 0.24219 Eigenvalues --- 0.24322 0.24715 0.24826 0.24979 0.25006 Eigenvalues --- 0.25038 0.25285 0.25827 0.25886 0.26631 Eigenvalues --- 0.27693 0.27846 0.29166 0.29691 0.31173 Eigenvalues --- 0.31776 0.33206 0.33830 0.34417 0.34465 Eigenvalues --- 0.34501 0.34521 0.34773 0.34964 0.35194 Eigenvalues --- 0.35389 0.35405 0.35465 0.35484 0.35525 Eigenvalues --- 0.35610 0.35661 0.35857 0.35930 0.36118 Eigenvalues --- 0.36533 0.41259 0.41686 0.42359 0.42853 Eigenvalues --- 0.42965 0.43832 0.45351 0.45896 0.46479 Eigenvalues --- 0.46742 0.47255 0.47562 0.47646 0.47682 Eigenvalues --- 0.48079 0.48737 0.49535 0.50052 0.52777 Eigenvalues --- 0.53330 0.54903 0.56863 0.59027 0.60996 Eigenvalues --- 0.63091 0.65384 1.27766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.57302540D-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: 1.75193 -0.54315 -0.20878 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00068222 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30319 -0.00002 0.00008 -0.00006 0.00002 3.30320 R2 3.23392 0.00001 -0.00003 0.00002 -0.00001 3.23392 R3 2.55333 -0.00000 0.00002 -0.00001 0.00001 2.55334 R4 2.52946 0.00001 -0.00001 0.00002 0.00001 2.52948 R5 2.65217 0.00001 -0.00005 0.00004 -0.00001 2.65216 R6 1.84519 0.00001 -0.00002 0.00002 -0.00000 1.84518 R7 2.54980 0.00001 -0.00002 0.00001 -0.00000 2.54980 R8 2.73567 0.00000 -0.00000 0.00001 0.00001 2.73568 R9 2.53486 -0.00001 0.00000 -0.00001 -0.00001 2.53485 R10 2.45223 -0.00001 -0.00002 0.00000 -0.00002 2.45220 R11 2.60051 -0.00001 0.00004 -0.00002 0.00001 2.60053 R12 2.49993 0.00000 -0.00001 0.00001 -0.00001 2.49992 R13 2.49966 -0.00001 -0.00000 -0.00001 -0.00001 2.49965 R14 2.55557 -0.00002 0.00003 -0.00003 0.00000 2.55557 R15 2.19671 -0.00002 0.00000 -0.00001 -0.00001 2.19670 R16 2.94818 -0.00001 0.00001 -0.00003 -0.00002 2.94816 R17 2.92104 -0.00000 -0.00002 0.00001 -0.00001 2.92103 R18 2.89769 0.00000 -0.00001 0.00000 -0.00001 2.89769 R19 2.89043 0.00001 -0.00001 0.00001 0.00000 2.89043 R20 2.84292 0.00000 -0.00001 0.00001 -0.00001 2.84291 R21 2.06844 0.00000 0.00001 0.00000 0.00001 2.06845 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05984 0.00001 -0.00000 0.00001 0.00001 2.05985 R24 2.63597 0.00001 -0.00004 0.00002 -0.00002 2.63594 R25 2.63849 -0.00001 0.00003 -0.00002 0.00001 2.63850 R26 2.06158 -0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06550 0.00000 0.00001 0.00000 0.00001 2.06551 R28 2.06558 0.00000 0.00001 -0.00000 0.00001 2.06558 R29 2.61635 0.00000 0.00002 -0.00000 0.00002 2.61637 R30 2.62860 0.00001 -0.00002 0.00001 -0.00001 2.62859 R31 2.04883 0.00000 -0.00000 0.00000 -0.00000 2.04883 R32 2.59424 0.00000 -0.00001 0.00001 -0.00000 2.59424 R33 2.77715 0.00000 -0.00002 0.00001 -0.00001 2.77714 R34 2.62035 -0.00000 -0.00003 0.00000 -0.00002 2.62033 R35 2.04734 0.00000 -0.00000 0.00000 -0.00000 2.04734 R36 2.61866 -0.00001 0.00002 -0.00001 0.00001 2.61867 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 2.04212 0.00000 -0.00000 0.00000 -0.00000 2.04212 R40 2.65030 -0.00000 -0.00000 -0.00000 -0.00001 2.65029 R41 2.64953 0.00000 -0.00001 0.00001 -0.00001 2.64952 R42 2.04352 0.00000 -0.00000 -0.00000 -0.00000 2.04351 R43 2.61628 -0.00001 0.00001 -0.00002 -0.00000 2.61627 R44 2.05039 0.00001 -0.00000 0.00001 0.00001 2.05040 R45 2.61797 -0.00000 0.00001 -0.00000 0.00000 2.61798 R46 2.04892 0.00000 0.00001 -0.00000 0.00000 2.04892 R47 2.64964 0.00000 -0.00002 0.00001 -0.00001 2.64963 R48 2.04987 0.00000 -0.00001 0.00001 0.00000 2.04987 R49 2.64756 -0.00001 -0.00000 -0.00001 -0.00001 2.64755 R50 2.05008 0.00000 -0.00001 0.00001 -0.00000 2.05008 R51 2.69988 0.00001 0.00001 0.00001 0.00002 2.69990 A1 1.56301 0.00000 -0.00001 0.00001 -0.00000 1.56301 A2 1.87058 0.00001 0.00004 0.00003 0.00007 1.87065 A3 2.09731 -0.00001 -0.00002 -0.00003 -0.00004 2.09726 A4 1.91056 -0.00000 0.00001 -0.00001 0.00000 1.91056 A5 2.27452 0.00001 0.00001 0.00003 0.00004 2.27456 A6 1.95647 0.00001 0.00002 -0.00000 0.00002 1.95649 A7 1.79295 -0.00000 0.00001 -0.00001 -0.00000 1.79295 A8 1.79088 0.00001 0.00000 -0.00000 0.00000 1.79088 A9 1.87364 -0.00000 0.00002 -0.00001 0.00002 1.87365 A10 1.90497 -0.00000 0.00003 0.00001 0.00004 1.90502 A11 1.93213 0.00000 -0.00001 0.00001 -0.00001 1.93212 A12 1.91953 0.00001 -0.00004 0.00003 -0.00001 1.91953 A13 1.90764 0.00000 -0.00002 0.00000 -0.00002 1.90762 A14 1.92527 -0.00001 0.00002 -0.00004 -0.00002 1.92525 A15 1.94060 -0.00001 0.00002 -0.00004 -0.00001 1.94058 A16 1.96864 0.00000 0.00001 0.00002 0.00003 1.96866 A17 1.85554 0.00001 -0.00002 0.00003 0.00001 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0.00294 D79 0.00218 -0.00000 0.00001 -0.00002 -0.00001 0.00217 D80 -3.13930 -0.00000 0.00002 -0.00002 0.00000 -3.13930 D81 -0.00046 0.00000 0.00001 0.00001 0.00001 -0.00044 D82 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D83 3.13238 0.00000 0.00003 0.00000 0.00003 3.13241 D84 -0.00817 0.00000 0.00002 0.00000 0.00002 -0.00815 D85 0.00183 0.00000 -0.00004 0.00006 0.00002 0.00185 D86 -3.13504 -0.00000 -0.00014 -0.00001 -0.00014 -3.13518 D87 3.13880 0.00000 0.00003 0.00007 0.00010 3.13890 D88 0.00192 -0.00000 -0.00006 -0.00001 -0.00006 0.00186 D89 -3.04327 -0.00000 -0.00112 -0.00008 -0.00120 -3.04447 D90 0.09887 -0.00000 -0.00111 -0.00007 -0.00118 0.09769 D91 0.10313 -0.00000 -0.00120 -0.00008 -0.00128 0.10184 D92 -3.03792 -0.00000 -0.00119 -0.00007 -0.00126 -3.03918 D93 3.14158 0.00000 0.00001 -0.00001 -0.00000 3.14158 D94 0.00158 0.00000 -0.00002 0.00001 -0.00001 0.00157 D95 -0.00013 0.00000 -0.00000 -0.00001 -0.00001 -0.00014 D96 -3.14013 0.00000 -0.00003 0.00001 -0.00001 -3.14014 D97 3.14080 -0.00000 -0.00001 0.00001 -0.00000 3.14080 D98 -0.00240 -0.00000 0.00001 -0.00001 0.00000 -0.00240 D99 -0.00182 0.00000 -0.00000 0.00002 0.00001 -0.00181 D100 3.13816 0.00000 0.00002 -0.00000 0.00002 3.13818 D101 -3.13645 -0.00000 -0.00006 0.00000 -0.00006 -3.13651 D102 0.01274 -0.00000 -0.00015 0.00000 -0.00014 0.01260 D103 0.00460 -0.00000 -0.00007 -0.00000 -0.00008 0.00452 D104 -3.12940 -0.00000 -0.00016 -0.00000 -0.00016 -3.12956 D105 3.13736 -0.00000 0.00005 -0.00000 0.00004 3.13741 D106 -0.00223 -0.00000 0.00005 -0.00001 0.00004 -0.00219 D107 -0.00370 0.00000 0.00006 0.00000 0.00006 -0.00363 D108 3.13990 0.00000 0.00006 0.00000 0.00006 3.13996 D109 -0.00238 0.00000 0.00003 0.00001 0.00005 -0.00233 D110 -3.14032 -0.00000 -0.00000 -0.00001 -0.00001 -3.14033 D111 3.13174 0.00000 0.00012 0.00001 0.00013 3.13186 D112 -0.00621 0.00000 0.00008 -0.00001 0.00007 -0.00613 D113 0.00059 -0.00000 -0.00000 -0.00001 -0.00001 0.00058 D114 -3.13978 -0.00000 -0.00002 0.00000 -0.00002 -3.13979 D115 3.14015 -0.00000 -0.00001 -0.00001 -0.00001 3.14014 D116 -0.00022 0.00000 -0.00002 0.00001 -0.00002 -0.00023 D117 -0.00081 -0.00000 0.00002 -0.00002 0.00001 -0.00080 D118 -3.14093 -0.00000 -0.00000 -0.00003 -0.00003 -3.14096 D119 3.13715 0.00000 0.00006 -0.00000 0.00006 3.13721 D120 -0.00297 -0.00000 0.00004 -0.00001 0.00003 -0.00295 D121 0.00169 0.00000 -0.00004 0.00002 -0.00002 0.00167 D122 -3.14137 0.00000 -0.00001 0.00002 0.00001 -3.14136 D123 -3.14112 -0.00000 -0.00002 0.00000 -0.00002 -3.14113 D124 -0.00099 0.00000 0.00000 0.00001 0.00001 -0.00098 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004277 0.000006 NO RMS Displacement 0.000682 0.000004 NO Predicted change in Energy=-2.247428D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747110 -1.707925 2.572083 2 9 0 -3.564738 -1.101342 1.742656 3 9 0 -7.000317 -1.093709 -1.428625 4 8 0 -0.861609 0.273151 -1.259594 5 7 0 -2.120387 2.034116 0.719492 6 7 0 1.546493 -1.026280 0.237381 7 7 0 -1.816781 2.732587 -0.394310 8 7 0 -3.498295 3.734001 0.722271 9 7 0 8.637915 0.955468 -1.671797 10 6 0 -1.551199 -0.214843 -0.138864 11 6 0 -0.886794 -1.567832 0.263503 12 6 0 -1.421945 0.801800 1.018307 13 6 0 -3.028174 -0.455317 -0.473536 14 6 0 -0.802814 -2.519299 -0.931143 15 6 0 0.476029 -1.388860 0.874983 16 6 0 -3.962283 -0.883341 0.469825 17 6 0 -3.505589 -0.256031 -1.770391 18 6 0 2.646838 -0.971893 1.062029 19 6 0 -5.298148 -1.104829 0.181173 20 6 0 -4.837754 -0.465409 -2.111498 21 6 0 -3.125037 2.641697 1.368213 22 6 0 2.398983 -1.309374 2.369425 23 6 0 -5.713524 -0.886695 -1.123662 24 6 0 3.941155 -0.567603 0.495448 25 6 0 -2.672877 3.740116 -0.348940 26 6 0 5.121820 -0.601726 1.251621 27 6 0 4.004767 -0.134254 -0.836450 28 6 0 6.329940 -0.210718 0.699969 29 6 0 5.208208 0.258382 -1.399323 30 6 0 6.380126 0.223284 -0.632351 31 6 0 7.624865 0.626952 -1.205876 32 1 0 -1.532037 -2.011872 1.028084 33 1 0 -0.362888 1.029757 1.164482 34 1 0 -1.835471 0.405241 1.945610 35 1 0 -0.143888 -2.105858 -1.696021 36 1 0 -1.792628 -2.679384 -1.366276 37 1 0 -0.405642 -3.486506 -0.612488 38 1 0 -1.052463 1.228702 -1.322137 39 1 0 -2.796850 0.065428 -2.525265 40 1 0 -5.986782 -1.435495 0.949422 41 1 0 -5.196498 -0.307750 -3.122298 42 1 0 -3.539871 2.263423 2.292259 43 1 0 3.081760 -1.340869 3.206454 44 1 0 -2.692629 4.502453 -1.115646 45 1 0 5.104032 -0.943269 2.281337 46 1 0 3.091938 -0.109548 -1.421012 47 1 0 7.238013 -0.241747 1.292515 48 1 0 5.247516 0.593835 -2.430265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432598 0.000000 3 F 8.741027 4.675498 0.000000 4 O 4.603736 4.267276 6.291313 0.000000 5 N 5.065323 3.600571 6.181537 2.932968 0.000000 6 N 2.560172 5.328806 8.707932 3.119040 4.800465 7 N 5.923780 4.724510 6.525288 2.776670 1.349294 8 N 7.145616 4.942281 6.340133 4.780940 2.188206 9 N 9.347137 12.837200 15.773793 9.532912 11.073518 10 C 3.854964 2.894881 5.668225 1.403463 2.473574 11 C 2.831750 3.094655 6.361073 2.389493 3.834541 12 C 3.663023 2.956044 6.379550 2.404637 1.447658 13 C 5.009750 2.369970 4.134931 2.417138 2.905971 14 C 3.915762 4.097319 6.378780 2.812314 5.019380 15 C 1.747980 4.142864 7.828759 3.017942 4.299106 16 C 5.222817 1.351172 3.588595 3.733972 3.459258 17 C 6.249042 3.613800 3.609935 2.744372 3.655553 18 C 2.535935 6.250095 9.964225 4.387398 5.646225 19 C 6.528807 2.333013 2.342851 4.863899 4.498991 20 C 7.393949 4.108465 2.353243 4.132910 4.652549 21 C 5.946599 3.787333 6.065753 4.199820 1.341386 22 C 1.711314 6.000174 10.139947 5.128901 5.858832 23 C 7.488174 3.588751 1.338541 4.990472 4.983873 24 C 3.976765 7.627505 11.121809 5.182044 6.600108 25 C 7.064689 5.348823 6.577106 4.016196 2.087398 26 C 4.701636 8.714759 12.424651 6.547750 7.725308 27 C 4.970599 8.055088 11.062689 4.901697 6.681339 28 C 6.075725 9.989248 13.527984 7.469431 8.743437 29 C 6.288070 9.417296 12.283203 6.071443 7.832683 30 C 6.762309 10.309977 13.468659 7.269020 8.795756 31 C 8.187071 11.699917 14.727736 8.494015 10.032800 32 H 2.769626 2.339135 6.064695 3.302163 4.100171 33 H 3.272359 3.889436 7.435642 2.587918 2.072572 34 H 3.395242 2.302466 6.348854 3.352490 2.058586 35 H 4.378235 4.953360 6.935890 2.522950 5.184654 36 H 4.785883 3.911016 5.444105 3.097683 5.164778 37 H 3.825399 4.606039 7.062669 3.842092 5.932266 38 H 5.198768 4.597128 6.386070 0.976429 2.440779 39 H 6.456577 4.490674 4.496148 2.321687 3.855098 40 H 6.931995 2.570442 2.607523 5.836662 5.200007 41 H 8.349427 5.192322 2.596155 4.753775 5.450333 42 H 5.850480 3.409447 6.090156 4.873390 2.130988 43 H 2.446987 6.809993 11.099248 6.172585 6.681155 44 H 7.999996 6.350826 7.069028 4.610895 3.128559 45 H 4.433057 8.686929 12.661031 7.043205 7.968464 46 H 4.898758 7.436652 10.140130 3.975304 6.028713 47 H 6.776340 10.846242 14.521036 8.507776 9.648189 48 H 7.111627 9.896602 12.404052 6.228540 8.141337 6 7 8 9 10 6 N 0.000000 7 N 5.083280 0.000000 8 N 6.953077 2.253236 0.000000 9 N 7.606612 10.681329 12.678304 0.000000 10 C 3.224234 2.970376 4.486213 10.370031 0.000000 11 C 2.492960 4.448730 5.927886 10.041539 1.560099 12 C 3.572583 2.424731 3.605089 10.414464 1.545741 13 C 4.664653 3.411228 4.381935 11.812018 1.533391 14 C 3.018907 5.375744 7.007364 10.087117 2.549176 15 C 1.297650 4.884098 6.485543 8.865571 2.552617 16 C 5.515531 4.292417 4.647457 12.912504 2.575018 17 C 5.490716 3.698311 4.704654 12.204185 2.546216 18 C 1.376139 5.980635 7.747485 6.861598 4.431566 19 C 6.845323 5.213142 5.191005 14.208876 3.864469 20 C 6.825718 4.722520 5.240176 13.557503 3.841291 21 C 6.046159 2.196880 1.322758 12.265890 3.592781 22 C 2.313545 6.461296 7.932631 7.770795 4.805564 23 C 7.387813 5.368032 5.446608 14.479566 4.329684 24 C 2.451813 6.696025 8.596549 5.392240 5.540103 25 C 6.392604 1.322903 1.352349 11.723405 4.116309 26 C 3.740573 7.872161 9.663597 4.830543 6.827321 27 C 2.827000 6.504205 8.584226 4.832324 5.600167 28 C 4.874474 8.730955 10.590350 3.508847 7.925655 29 C 4.211569 7.515466 9.611674 3.510421 6.892190 30 C 5.067727 8.575696 10.570872 2.591168 7.958731 31 C 6.462412 9.707575 11.708808 1.162444 9.276167 32 H 3.327755 4.961268 6.080687 10.932630 2.142767 33 H 2.955087 2.728236 4.164044 9.437396 2.158662 34 H 4.050307 3.300320 3.916910 11.094151 2.193251 35 H 2.785843 5.282384 7.155707 9.300126 2.825102 36 H 4.056378 5.498612 6.957215 11.049964 2.763836 37 H 3.253586 6.380911 7.967546 10.131100 3.498627 38 H 3.777779 1.925284 4.054408 9.700533 1.932018 39 H 5.262003 3.551794 4.949438 11.501062 2.706494 40 H 7.577908 6.047101 5.741763 15.048895 4.727447 41 H 7.567804 5.301702 5.830982 13.967485 4.711445 42 H 6.396543 3.225958 2.151555 12.873342 4.000872 43 H 3.357291 7.318077 8.673096 7.742181 5.824379 44 H 7.097023 2.102346 2.148850 11.885774 4.950742 45 H 4.103746 8.280620 9.915018 5.632122 7.118994 46 H 2.445213 5.764319 7.924500 5.652876 4.818061 47 H 5.841421 9.678912 11.462986 3.490014 8.905045 48 H 4.841351 7.656610 9.812662 3.492972 7.219904 11 12 13 14 15 11 C 0.000000 12 C 2.543869 0.000000 13 C 2.523177 2.527036 0.000000 14 C 1.529550 3.900433 3.069471 0.000000 15 C 1.504402 2.902040 3.869037 2.485041 0.000000 16 C 3.157488 3.097394 1.394882 3.823783 4.485345 17 C 3.565899 3.638325 1.396235 3.623770 4.912696 18 C 3.671422 4.438794 5.901743 4.274026 2.218391 19 C 4.436349 4.400110 2.450161 4.842106 5.822642 20 C 4.739837 4.803046 2.440820 4.678936 6.165073 21 C 4.893899 2.531438 3.604569 6.108653 5.427370 22 C 3.911271 4.569690 6.185942 4.754911 2.436684 23 C 5.068087 5.084948 2.796401 5.178565 6.523597 24 C 4.935924 5.559810 7.037264 5.324427 3.581286 25 C 5.633781 3.473888 4.212293 6.558686 6.141660 26 C 6.165483 6.696655 8.331867 6.598700 4.727030 27 C 5.214634 5.810811 7.049613 5.367517 4.117649 28 C 7.356189 7.824210 9.434577 7.672435 5.973854 29 C 6.576405 7.078077 8.318920 6.638305 5.502672 30 C 7.537823 7.995728 9.434078 7.694522 6.303129 31 C 8.912041 9.317850 10.732887 9.000008 7.713581 32 H 1.094576 2.815842 2.629858 2.151237 2.108059 33 H 2.798876 1.093130 3.462990 4.144994 2.576295 34 H 2.760886 1.090025 2.831143 4.230251 3.115778 35 H 2.163589 4.177976 3.540885 1.090943 2.740155 36 H 2.170775 4.235833 2.696300 1.093023 3.440276 37 H 2.163372 4.699141 4.010622 1.093058 2.718461 38 H 3.219053 2.407580 2.731204 3.776600 3.743695 39 H 3.754075 3.871629 2.129384 3.632934 4.938459 40 H 5.147609 5.084089 3.426211 5.620025 6.463408 41 H 5.623611 5.711651 3.426272 5.384845 7.023148 42 H 5.082635 2.871394 3.911905 6.384060 5.610284 43 H 4.945896 5.446318 7.187338 5.796406 3.496840 44 H 6.481624 4.456818 5.010427 7.273956 6.979295 45 H 6.352301 6.872328 8.600012 6.906138 4.857448 46 H 4.560098 5.211140 6.202664 4.606079 3.708263 47 H 8.296376 8.726916 10.419172 8.647937 6.871290 48 H 7.039812 7.511166 8.568346 6.967458 6.133746 16 17 18 19 20 16 C 0.000000 17 C 2.370792 0.000000 18 C 6.636191 6.810830 0.000000 19 C 1.384525 2.782504 7.994771 0.000000 20 C 2.757598 1.390992 8.145362 2.424285 0.000000 21 C 3.732825 4.288646 6.816621 4.490872 4.969497 22 C 6.652495 7.287769 1.372811 8.004755 8.553439 23 C 2.367711 2.385577 8.641768 1.386619 1.385740 24 C 7.909784 7.790064 1.469599 9.260242 9.158376 25 C 4.869220 4.322398 7.245221 5.535933 5.047747 26 C 9.122031 9.147909 2.509683 10.486882 10.512957 27 C 8.108105 7.569182 2.479886 9.408602 8.940111 28 C 10.316746 10.141122 3.778323 11.673946 11.518968 29 C 9.428423 8.736851 3.759315 10.711668 10.097150 30 C 10.459677 9.962542 4.270459 11.781672 11.335917 31 C 11.804701 11.179684 5.699163 13.112102 12.543137 32 H 2.737030 3.848292 4.306472 3.965297 4.814176 33 H 4.134990 4.488129 3.616013 5.466273 5.743866 34 H 2.891664 4.127377 4.771615 4.169374 5.121706 35 H 4.556927 3.837763 4.084221 5.576048 4.989597 36 H 3.362208 2.995027 5.340510 4.142764 3.837947 37 H 4.538454 4.624540 4.294754 5.498990 5.569351 38 H 4.017326 2.902273 4.920538 5.072587 4.221556 39 H 3.350964 1.084196 6.601398 3.866625 2.149019 40 H 2.152552 3.865855 8.646791 1.083404 3.410361 41 H 3.841606 2.165525 8.914459 3.399791 1.084098 42 H 3.660850 4.780580 7.089153 4.346647 5.340795 43 H 7.570800 8.327006 2.218977 8.912401 9.579444 44 H 5.756085 4.871628 7.951141 6.317600 5.502085 45 H 9.245715 9.540145 2.743235 10.613300 10.879544 46 H 7.344117 6.608395 2.665942 8.599484 7.967649 47 H 11.248782 11.171686 4.654582 12.614885 12.548366 48 H 9.767957 8.818988 4.627219 10.996185 10.145753 21 22 23 24 25 21 C 0.000000 22 C 6.864997 0.000000 23 C 5.035798 8.842686 0.000000 24 C 7.809762 2.537776 9.794701 0.000000 25 C 2.087963 7.655757 5.590449 7.938189 0.000000 26 C 8.862507 3.027225 11.096300 1.402473 9.064804 27 C 7.962446 3.773205 9.751607 1.402067 7.735588 28 C 9.898455 4.409825 12.199493 2.423942 9.887366 29 C 9.098485 4.955105 10.985055 2.424425 8.679705 30 C 10.009950 5.216244 12.154416 2.801074 9.716239 31 C 11.235903 6.621327 13.424251 4.229798 10.792108 32 H 4.930421 4.212555 4.835377 5.685547 6.023544 33 H 3.204579 3.814623 6.126802 4.639391 3.869437 34 H 2.645393 4.588042 5.111637 6.034799 4.133715 35 H 6.388745 4.860909 5.730167 4.884295 6.510440 36 H 6.129164 5.779446 4.318104 6.387637 6.558948 37 H 6.990934 4.636554 5.932447 5.351837 7.578514 38 H 3.678329 5.655258 5.122479 5.609505 3.143255 39 H 4.680175 7.269440 3.373132 7.411218 4.272598 40 H 4.998846 8.506078 2.161834 9.976134 6.281294 41 H 5.758027 9.426219 2.144071 9.831190 5.517734 42 H 1.081221 6.931148 5.129964 8.198108 3.147735 43 H 7.600282 1.080645 9.813929 2.947211 8.460088 44 H 3.133520 8.476294 6.178090 8.503421 1.081381 45 H 9.022381 2.731132 11.340933 2.163979 9.451601 46 H 7.348463 4.035738 8.844690 2.145648 7.014438 47 H 10.756988 5.071072 13.190762 3.407459 10.806264 48 H 9.419226 5.896895 11.137486 3.408125 8.772891 26 27 28 29 30 26 C 0.000000 27 C 2.413789 0.000000 28 C 1.384472 2.787985 0.000000 29 C 2.788325 1.385374 2.425977 0.000000 30 C 2.411084 2.410772 1.402124 1.401025 0.000000 31 C 3.716743 3.717663 2.451686 2.452243 1.428724 32 H 6.805314 6.136623 8.072330 7.515136 8.387807 33 H 5.722879 4.943183 6.822646 6.181038 7.024760 34 H 7.063958 6.491478 8.282812 7.798946 8.612493 35 H 6.219219 4.673052 7.158406 5.858548 7.008499 36 H 7.679820 6.353597 8.737265 7.592316 8.703910 37 H 6.507664 5.544318 7.604038 6.794013 7.733666 38 H 6.935162 5.260144 7.788499 6.335889 7.531936 39 H 8.798596 7.010989 9.683837 8.086157 9.371496 40 H 11.143946 10.232967 12.379982 11.563461 12.577518 41 H 11.210944 9.482535 12.144048 10.561584 11.853272 42 H 9.182423 8.512298 10.299026 9.704476 10.541435 43 H 2.920540 4.318904 4.255631 5.319077 5.297379 44 H 9.629237 8.150589 10.340077 8.973062 10.042895 45 H 1.085027 3.403452 2.130776 3.873251 3.388043 46 H 3.391995 1.084242 3.872138 2.148125 3.397786 47 H 2.146982 3.872716 1.084744 3.408259 2.158085 48 H 3.873171 2.148206 3.408418 1.084857 2.156991 31 32 33 34 35 31 C 0.000000 32 H 9.787892 0.000000 33 H 8.341765 3.261445 0.000000 34 H 9.973914 2.603145 1.780079 0.000000 35 H 8.249970 3.058847 4.250002 4.735880 0.000000 36 H 9.982322 2.499288 4.712390 4.526074 1.776516 37 H 9.042217 2.476850 4.853460 4.871752 1.774471 38 H 8.698944 4.031731 2.588121 3.459677 3.476289 39 H 10.519897 4.305952 4.524194 4.585679 3.527086 40 H 13.934702 4.492566 6.144257 4.649095 6.448812 41 H 12.997449 5.792925 6.597665 6.122789 5.549444 42 H 11.813818 4.889548 3.589851 2.545188 6.821268 43 H 6.631801 5.146131 4.653506 5.368220 5.918131 44 H 11.021720 6.955501 4.763013 5.185861 7.106525 45 H 4.580485 6.837395 5.918396 7.077280 6.686677 46 H 4.597406 5.567590 4.463028 5.989868 3.812014 47 H 2.673248 8.950813 7.707581 9.119936 8.179164 48 H 2.674324 8.044392 6.677490 8.327819 6.074100 36 37 38 39 40 36 H 0.000000 37 H 1.772955 0.000000 38 H 3.977804 4.811981 0.000000 39 H 3.144155 4.689651 2.417355 0.000000 40 H 4.949813 6.147790 6.050242 4.949937 0.000000 41 H 4.504952 6.273431 4.772241 2.500803 4.298285 42 H 6.392892 7.163980 4.507960 5.347129 4.633851 43 H 6.816241 5.599111 6.648506 8.329966 9.345672 44 H 7.242348 8.325079 3.667456 4.656724 7.097547 45 H 7.992690 6.723004 7.456871 9.302948 11.181343 46 H 5.519605 4.928552 4.356231 5.993982 9.476299 47 H 9.724388 8.519564 8.816497 10.740963 13.282995 48 H 7.836432 7.204977 6.428121 8.062262 11.905877 41 42 43 44 45 41 H 0.000000 42 H 6.218743 0.000000 43 H 10.471389 7.594252 0.000000 44 H 5.782219 4.164720 9.282700 0.000000 45 H 11.649209 9.219547 2.259096 10.098678 0.000000 46 H 8.463558 7.962428 4.788497 7.404391 4.295463 47 H 13.195150 11.110272 4.705919 11.266069 2.454338 48 H 10.505674 10.114738 6.340835 8.947146 4.958071 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481906 4.303414 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757732 0.0626015 0.0597066 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7035918988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000023 -0.000075 -0.000002 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= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2442 772. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3450 3143. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681256 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 -0.000015084 0.000003009 -0.000026938 2 9 -0.000001566 0.000000254 -0.000004968 3 9 -0.000006076 -0.000000284 0.000000893 4 8 0.000011860 -0.000002553 -0.000008786 5 7 0.000000139 0.000004787 0.000027392 6 7 0.000012540 0.000004844 0.000005522 7 7 0.000007530 0.000004940 -0.000008496 8 7 0.000007087 -0.000015095 -0.000011467 9 7 -0.000012211 0.000001798 0.000004388 10 6 -0.000002569 -0.000020771 0.000020741 11 6 -0.000002636 0.000007821 -0.000005426 12 6 -0.000005537 -0.000002129 -0.000011145 13 6 -0.000005036 0.000007476 -0.000038403 14 6 -0.000000619 -0.000007852 -0.000010333 15 6 0.000003143 -0.000007691 0.000029580 16 6 -0.000008671 -0.000007855 0.000027342 17 6 0.000008296 0.000004691 0.000010952 18 6 -0.000021316 0.000000083 -0.000010482 19 6 0.000004292 0.000000921 0.000003463 20 6 -0.000018240 -0.000003722 0.000005647 21 6 0.000003835 -0.000013941 -0.000003215 22 6 0.000014633 -0.000006195 0.000007863 23 6 0.000016530 0.000008020 -0.000012148 24 6 0.000007958 -0.000000585 0.000000208 25 6 -0.000012880 0.000011608 0.000016799 26 6 0.000010695 0.000005018 -0.000006364 27 6 -0.000003006 0.000001961 -0.000013138 28 6 -0.000017529 -0.000006698 0.000007304 29 6 0.000001749 -0.000002014 0.000011831 30 6 0.000001280 0.000007181 -0.000010062 31 6 0.000013103 -0.000001221 -0.000006545 32 1 0.000007488 -0.000002160 0.000000084 33 1 0.000000525 -0.000000170 -0.000001845 34 1 -0.000001690 -0.000002091 0.000003880 35 1 -0.000000681 0.000003669 0.000000096 36 1 -0.000000255 0.000002731 -0.000001444 37 1 -0.000001880 0.000001083 -0.000003420 38 1 -0.000002437 0.000010754 0.000001386 39 1 0.000002754 0.000000936 0.000002116 40 1 0.000000176 -0.000002217 0.000000676 41 1 -0.000000288 0.000002881 0.000000118 42 1 -0.000001487 0.000009296 0.000007762 43 1 0.000003302 -0.000003371 -0.000003264 44 1 -0.000000152 0.000000870 0.000003622 45 1 0.000000377 -0.000002470 0.000002080 46 1 0.000001537 0.000001708 -0.000000056 47 1 0.000003110 -0.000000730 0.000000683 48 1 -0.000002093 0.000003474 -0.000004485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038403 RMS 0.000009251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022560 RMS 0.000004370 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.41D-08 DEPred=-2.25D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.00D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00105 0.00300 0.00375 0.00484 0.00732 Eigenvalues --- 0.00811 0.00993 0.01290 0.01515 0.01733 Eigenvalues --- 0.01763 0.01800 0.01973 0.02009 0.02062 Eigenvalues --- 0.02073 0.02136 0.02143 0.02175 0.02178 Eigenvalues --- 0.02181 0.02182 0.02201 0.02211 0.02216 Eigenvalues --- 0.02238 0.02245 0.02270 0.02276 0.02286 Eigenvalues --- 0.02422 0.02507 0.02551 0.02643 0.02873 Eigenvalues --- 0.03866 0.04703 0.04922 0.04979 0.05517 Eigenvalues --- 0.05629 0.05708 0.05874 0.06067 0.06302 Eigenvalues --- 0.06804 0.08141 0.08501 0.09380 0.12795 Eigenvalues --- 0.14613 0.15934 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16011 Eigenvalues --- 0.16037 0.16093 0.16265 0.16627 0.17104 Eigenvalues --- 0.17859 0.19008 0.20440 0.21988 0.22348 Eigenvalues --- 0.22699 0.23356 0.23654 0.24100 0.24178 Eigenvalues --- 0.24393 0.24672 0.24799 0.24995 0.25004 Eigenvalues --- 0.25124 0.25403 0.25839 0.25898 0.26720 Eigenvalues --- 0.27326 0.27823 0.29051 0.29643 0.31181 Eigenvalues --- 0.31804 0.33189 0.33604 0.34432 0.34471 Eigenvalues --- 0.34499 0.34603 0.34781 0.34891 0.35163 Eigenvalues --- 0.35387 0.35405 0.35444 0.35486 0.35511 Eigenvalues --- 0.35561 0.35629 0.35857 0.35943 0.36168 Eigenvalues --- 0.36348 0.41214 0.41688 0.42358 0.42838 Eigenvalues --- 0.42970 0.43785 0.45374 0.45647 0.46508 Eigenvalues --- 0.46751 0.47230 0.47582 0.47637 0.47762 Eigenvalues --- 0.48335 0.48715 0.49475 0.51404 0.52659 Eigenvalues --- 0.53356 0.55594 0.56870 0.59188 0.61433 Eigenvalues --- 0.63565 0.65545 1.26844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.19954671D-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: 1.52671 -0.28653 -0.24018 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056415 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30320 -0.00002 0.00003 -0.00006 -0.00003 3.30317 R2 3.23392 0.00001 -0.00001 0.00002 0.00001 3.23392 R3 2.55334 -0.00001 0.00001 -0.00001 -0.00000 2.55334 R4 2.52948 0.00001 0.00001 0.00001 0.00002 2.52949 R5 2.65216 0.00001 -0.00002 0.00003 0.00001 2.65218 R6 1.84518 0.00001 -0.00001 0.00001 0.00000 1.84519 R7 2.54980 0.00002 -0.00001 0.00002 0.00002 2.54981 R8 2.73568 0.00000 0.00000 -0.00000 0.00000 2.73568 R9 2.53485 -0.00001 -0.00000 -0.00001 -0.00001 2.53484 R10 2.45220 0.00000 -0.00002 0.00001 -0.00001 2.45219 R11 2.60053 -0.00001 0.00002 -0.00002 -0.00001 2.60052 R12 2.49992 0.00000 -0.00001 0.00001 0.00000 2.49993 R13 2.49965 -0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55557 -0.00002 0.00001 -0.00002 -0.00001 2.55555 R15 2.19670 -0.00001 -0.00000 -0.00000 -0.00001 2.19669 R16 2.94816 -0.00000 -0.00001 -0.00002 -0.00002 2.94814 R17 2.92103 0.00000 -0.00001 -0.00001 -0.00002 2.92101 R18 2.89769 0.00001 -0.00000 0.00001 0.00000 2.89769 R19 2.89043 0.00001 -0.00000 0.00001 0.00001 2.89044 R20 2.84291 0.00000 -0.00001 0.00001 0.00000 2.84291 R21 2.06845 -0.00000 0.00001 -0.00000 0.00000 2.06845 R22 2.06572 0.00000 0.00000 -0.00000 0.00000 2.06572 R23 2.05985 0.00000 0.00000 0.00001 0.00001 2.05986 R24 2.63594 0.00002 -0.00002 0.00003 0.00001 2.63595 R25 2.63850 -0.00001 0.00001 -0.00002 -0.00001 2.63849 R26 2.06158 -0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00001 -0.00000 0.00001 2.06552 R28 2.06558 -0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61637 -0.00001 0.00002 -0.00001 0.00001 2.61638 R30 2.62859 0.00001 -0.00001 0.00002 0.00001 2.62860 R31 2.04883 0.00000 -0.00000 0.00000 0.00000 2.04883 R32 2.59424 0.00000 -0.00000 0.00001 0.00001 2.59424 R33 2.77714 0.00001 -0.00001 0.00001 0.00000 2.77714 R34 2.62033 0.00001 -0.00002 0.00001 -0.00001 2.62032 R35 2.04734 0.00000 -0.00000 0.00000 -0.00000 2.04734 R36 2.61867 -0.00001 0.00001 -0.00002 -0.00001 2.61866 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 2.04212 0.00000 -0.00000 -0.00000 -0.00000 2.04212 R40 2.65029 0.00000 -0.00000 0.00000 0.00000 2.65029 R41 2.64952 0.00001 -0.00001 0.00000 -0.00000 2.64952 R42 2.04351 0.00000 -0.00000 0.00000 0.00000 2.04352 R43 2.61627 -0.00001 0.00000 -0.00001 -0.00001 2.61626 R44 2.05040 0.00000 0.00001 0.00000 0.00001 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 0.00000 2.61798 R46 2.04892 -0.00000 0.00000 -0.00000 0.00000 2.04892 R47 2.64963 0.00001 -0.00001 0.00001 -0.00000 2.64963 R48 2.04987 0.00000 -0.00000 0.00001 0.00000 2.04987 R49 2.64755 -0.00000 -0.00001 -0.00000 -0.00001 2.64755 R50 2.05008 0.00000 -0.00000 0.00001 0.00000 2.05009 R51 2.69990 0.00000 0.00001 -0.00000 0.00001 2.69991 A1 1.56301 0.00000 -0.00000 0.00001 0.00000 1.56301 A2 1.87065 -0.00000 0.00005 -0.00000 0.00004 1.87070 A3 2.09726 -0.00000 -0.00003 -0.00001 -0.00004 2.09722 A4 1.91056 -0.00000 0.00001 -0.00001 -0.00000 1.91056 A5 2.27456 0.00000 0.00003 0.00001 0.00004 2.27460 A6 1.95649 0.00000 0.00002 -0.00001 0.00001 1.95650 A7 1.79295 -0.00000 0.00000 0.00000 0.00000 1.79295 A8 1.79088 0.00001 0.00000 0.00001 0.00002 1.79090 A9 1.87365 -0.00000 0.00001 0.00000 0.00002 1.87367 A10 1.90502 -0.00000 0.00003 -0.00003 -0.00000 1.90501 A11 1.93212 0.00000 -0.00001 -0.00001 -0.00002 1.93210 A12 1.91953 0.00001 -0.00001 0.00003 0.00002 1.91955 A13 1.90762 0.00000 -0.00002 0.00004 0.00002 1.90764 A14 1.92525 -0.00001 -0.00001 -0.00003 -0.00004 1.92521 A15 1.94058 -0.00001 -0.00000 -0.00002 -0.00002 1.94056 A16 1.96866 0.00000 0.00002 0.00001 0.00002 1.96869 A17 1.85555 0.00000 0.00000 0.00003 0.00003 1.85558 A18 1.91955 0.00001 0.00000 0.00002 0.00002 1.91958 A19 1.90243 0.00000 -0.00001 -0.00000 -0.00001 1.90242 A20 1.87377 -0.00001 -0.00001 -0.00003 -0.00004 1.87372 A21 1.94443 0.00000 0.00002 -0.00003 -0.00001 1.94442 A22 1.89390 0.00000 -0.00002 -0.00000 -0.00002 1.89388 A23 1.87785 -0.00000 0.00001 0.00001 0.00002 1.87787 A24 1.89471 -0.00000 0.00001 -0.00001 0.00001 1.89471 A25 1.94536 0.00000 -0.00001 0.00002 0.00000 1.94536 A26 1.90673 0.00000 -0.00001 0.00001 0.00001 1.90674 A27 2.14784 -0.00001 0.00002 -0.00004 -0.00002 2.14782 A28 2.10562 0.00001 -0.00001 0.00002 0.00001 2.10563 A29 2.02972 0.00001 -0.00001 0.00002 0.00001 2.02973 A30 1.92306 -0.00000 -0.00000 -0.00001 -0.00001 1.92304 A31 1.93085 -0.00000 0.00002 -0.00002 -0.00000 1.93084 A32 1.92057 0.00000 0.00001 0.00001 0.00002 1.92059 A33 1.90007 0.00000 -0.00001 0.00000 -0.00000 1.90007 A34 1.89681 0.00000 -0.00001 0.00002 0.00000 1.89681 A35 1.89179 0.00000 -0.00000 0.00001 0.00000 1.89179 A36 1.98244 0.00000 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-0.00001 1.92752 A55 2.14386 0.00001 -0.00001 0.00005 0.00004 2.14389 A56 2.21178 -0.00001 0.00001 -0.00005 -0.00003 2.21175 A57 1.92230 -0.00001 0.00002 -0.00002 -0.00000 1.92229 A58 2.10757 0.00001 -0.00002 0.00002 -0.00000 2.10757 A59 2.25331 0.00000 0.00000 0.00000 0.00001 2.25332 A60 2.06922 -0.00001 0.00001 -0.00002 -0.00001 2.06922 A61 2.08537 -0.00000 -0.00001 -0.00000 -0.00001 2.08536 A62 2.12859 0.00001 -0.00000 0.00002 0.00001 2.12861 A63 2.12572 -0.00000 0.00002 -0.00000 0.00002 2.12573 A64 2.08429 0.00000 -0.00000 0.00000 -0.00000 2.08429 A65 2.07318 0.00000 -0.00002 0.00000 -0.00001 2.07316 A66 2.00282 -0.00000 -0.00000 -0.00001 -0.00001 2.00281 A67 2.12282 0.00000 0.00002 -0.00000 0.00002 2.12284 A68 2.15754 0.00000 -0.00001 0.00001 -0.00001 2.15753 A69 2.10936 0.00000 0.00000 0.00000 0.00001 2.10937 A70 2.10081 0.00000 0.00002 -0.00000 0.00002 2.10083 A71 2.07299 -0.00000 -0.00002 -0.00000 -0.00002 2.07297 A72 2.10944 -0.00000 0.00001 -0.00001 0.00000 2.10944 A73 2.07260 0.00000 -0.00001 0.00001 0.00000 2.07260 A74 2.10114 0.00000 -0.00001 -0.00000 -0.00001 2.10113 A75 2.09125 0.00000 0.00001 0.00000 0.00001 2.09126 A76 2.09990 -0.00000 -0.00001 -0.00000 -0.00001 2.09989 A77 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09203 A78 2.09105 0.00000 0.00000 0.00001 0.00001 2.09106 A79 2.10043 -0.00000 0.00000 -0.00001 -0.00001 2.10042 A80 2.09170 0.00000 -0.00000 0.00000 0.00000 2.09170 A81 2.09208 -0.00000 -0.00001 -0.00001 -0.00002 2.09206 A82 2.09449 0.00000 0.00001 0.00001 0.00001 2.09450 A83 2.09662 0.00000 0.00001 -0.00000 0.00001 2.09662 A84 3.14096 0.00000 0.00003 0.00001 0.00005 3.14100 A85 3.14134 -0.00001 0.00004 -0.00008 -0.00003 3.14130 D1 0.00658 -0.00000 0.00001 -0.00008 -0.00007 0.00651 D2 3.12444 -0.00000 0.00002 -0.00006 -0.00004 3.12439 D3 -0.00449 0.00000 -0.00001 0.00010 0.00009 -0.00440 D4 3.13299 0.00000 0.00009 0.00004 0.00013 3.13312 D5 -2.80380 0.00000 0.00036 -0.00002 0.00034 -2.80346 D6 -0.72381 0.00000 0.00037 0.00001 0.00038 -0.72344 D7 1.39852 -0.00000 0.00038 -0.00006 0.00032 1.39884 D8 3.10393 -0.00000 0.00008 -0.00021 -0.00014 3.10379 D9 0.00087 -0.00000 0.00002 -0.00002 -0.00001 0.00087 D10 -0.98936 0.00000 -0.00022 0.00004 -0.00018 -0.98955 D11 1.09558 0.00000 -0.00020 0.00001 -0.00019 1.09538 D12 -3.12653 0.00000 -0.00022 0.00003 -0.00019 -3.12672 D13 2.10456 -0.00000 -0.00014 -0.00020 -0.00034 2.10422 D14 -2.09368 -0.00000 -0.00013 -0.00023 -0.00036 -2.09404 D15 -0.03260 -0.00000 -0.00014 -0.00021 -0.00035 -0.03295 D16 -0.00614 0.00000 -0.00004 0.00009 0.00005 -0.00609 D17 -3.14069 0.00000 -0.00003 0.00006 0.00003 -3.14066 D18 -3.10402 0.00001 -0.00011 0.00031 0.00020 -3.10383 D19 0.04461 0.00001 -0.00010 0.00028 0.00018 0.04479 D20 -0.00667 0.00000 -0.00002 0.00004 0.00002 -0.00665 D21 -3.12325 0.00000 -0.00002 0.00001 -0.00000 -3.12325 D22 0.00314 0.00000 0.00001 0.00005 0.00006 0.00320 D23 -3.13427 -0.00000 -0.00005 -0.00000 -0.00005 -3.13431 D24 0.00469 -0.00000 0.00001 -0.00005 -0.00004 0.00465 D25 3.14120 0.00000 -0.00001 0.00002 0.00001 3.14121 D26 0.00834 -0.00000 0.00005 -0.00011 -0.00007 0.00827 D27 -3.14063 -0.00000 0.00003 -0.00008 -0.00005 -3.14068 D28 -0.00824 0.00000 -0.00003 0.00010 0.00007 -0.00817 D29 3.13855 0.00000 -0.00001 0.00003 0.00002 3.13857 D30 -0.91573 -0.00000 0.00006 0.00009 0.00015 -0.91559 D31 1.25001 0.00000 0.00007 0.00011 0.00018 1.25019 D32 -2.98412 -0.00000 0.00007 0.00009 0.00016 -2.98396 D33 -2.98638 -0.00000 0.00002 0.00011 0.00013 -2.98625 D34 -0.82064 0.00000 0.00003 0.00013 0.00016 -0.82047 D35 1.22842 -0.00000 0.00003 0.00011 0.00014 1.22856 D36 1.18078 0.00000 0.00005 0.00010 0.00014 1.18093 D37 -2.93666 0.00000 0.00006 0.00012 0.00018 -2.93648 D38 -0.88760 0.00000 0.00006 0.00010 0.00015 -0.88745 D39 1.16956 0.00000 -0.00016 0.00009 -0.00007 1.16949 D40 -0.91490 0.00000 -0.00015 0.00011 -0.00004 -0.91494 D41 -3.01580 0.00000 -0.00015 0.00009 -0.00005 -3.01586 D42 -3.06236 -0.00000 -0.00013 0.00009 -0.00004 -3.06240 D43 1.13636 -0.00000 -0.00013 0.00012 -0.00001 1.13636 D44 -0.96454 -0.00000 -0.00012 0.00010 -0.00002 -0.96456 D45 -0.95693 0.00000 -0.00016 0.00014 -0.00002 -0.95695 D46 -3.04139 0.00000 -0.00016 0.00017 0.00001 -3.04138 D47 1.14089 0.00000 -0.00015 0.00015 -0.00000 1.14089 D48 -3.09036 0.00000 -0.00017 0.00014 -0.00003 -3.09039 D49 0.05675 0.00000 -0.00018 0.00007 -0.00010 0.05664 D50 1.13257 0.00000 -0.00017 0.00012 -0.00005 1.13252 D51 -2.00351 0.00000 -0.00018 0.00005 -0.00012 -2.00364 D52 -0.97998 -0.00000 -0.00014 0.00007 -0.00007 -0.98005 D53 2.16713 -0.00000 -0.00015 0.00000 -0.00014 2.16698 D54 1.12549 -0.00000 -0.00011 0.00008 -0.00003 1.12545 D55 -0.97643 0.00000 -0.00011 0.00009 -0.00001 -0.97644 D56 -3.06642 0.00000 -0.00012 0.00010 -0.00003 -3.06644 D57 -1.06786 -0.00000 -0.00013 0.00007 -0.00006 -1.06792 D58 3.11341 0.00000 -0.00013 0.00008 -0.00005 3.11336 D59 1.02343 -0.00000 -0.00014 0.00008 -0.00006 1.02337 D60 -3.11775 0.00000 -0.00011 0.00010 -0.00002 -3.11777 D61 1.06352 0.00000 -0.00011 0.00011 0.00000 1.06352 D62 -1.02647 0.00000 -0.00012 0.00011 -0.00001 -1.02648 D63 1.92694 0.00000 0.00025 0.00003 0.00028 1.92722 D64 -1.24137 0.00000 0.00025 0.00006 0.00030 -1.24107 D65 -2.17897 -0.00000 0.00026 0.00003 0.00029 -2.17868 D66 0.93590 -0.00000 0.00026 0.00006 0.00031 0.93622 D67 -0.11135 -0.00000 0.00024 0.00002 0.00026 -0.11109 D68 3.00353 0.00000 0.00024 0.00004 0.00028 3.00381 D69 -0.00013 -0.00000 0.00001 -0.00006 -0.00005 -0.00018 D70 -3.14107 -0.00000 0.00000 -0.00005 -0.00005 -3.14112 D71 3.13617 0.00000 0.00002 0.00000 0.00002 3.13619 D72 -0.00477 0.00000 0.00001 0.00001 0.00002 -0.00475 D73 3.14027 0.00000 -0.00001 0.00006 0.00005 3.14032 D74 0.00723 0.00000 -0.00002 0.00007 0.00005 0.00728 D75 0.00384 -0.00000 -0.00002 -0.00000 -0.00002 0.00381 D76 -3.12921 0.00000 -0.00003 0.00001 -0.00002 -3.12922 D77 -3.13878 -0.00000 -0.00001 -0.00000 -0.00001 -3.13879 D78 0.00294 -0.00000 -0.00000 -0.00001 -0.00001 0.00293 D79 0.00217 -0.00000 -0.00000 -0.00001 -0.00001 0.00216 D80 -3.13930 -0.00000 0.00001 -0.00002 -0.00001 -3.13931 D81 -0.00044 0.00000 0.00001 -0.00000 0.00001 -0.00043 D82 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 0.00002 -0.00002 0.00001 3.13242 D84 -0.00815 -0.00000 0.00001 -0.00001 -0.00000 -0.00815 D85 0.00185 -0.00000 0.00000 -0.00011 -0.00010 0.00175 D86 -3.13518 -0.00000 -0.00011 -0.00003 -0.00014 -3.13533 D87 3.13890 -0.00000 0.00006 -0.00006 0.00001 3.13890 D88 0.00186 -0.00000 -0.00005 0.00002 -0.00003 0.00183 D89 -3.04447 -0.00000 -0.00092 -0.00003 -0.00096 -3.04543 D90 0.09769 -0.00000 -0.00091 -0.00004 -0.00095 0.09674 D91 0.10184 -0.00000 -0.00099 -0.00008 -0.00107 0.10077 D92 -3.03918 -0.00000 -0.00097 -0.00009 -0.00107 -3.04024 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00157 0.00000 -0.00001 0.00001 0.00000 0.00158 D95 -0.00014 0.00000 -0.00001 0.00000 -0.00000 -0.00014 D96 -3.14014 0.00000 -0.00001 0.00001 0.00000 -3.14014 D97 3.14080 -0.00000 -0.00000 0.00001 0.00000 3.14080 D98 -0.00240 -0.00000 0.00000 -0.00000 0.00000 -0.00240 D99 -0.00181 -0.00000 0.00001 0.00000 0.00001 -0.00180 D100 3.13818 -0.00000 0.00001 -0.00001 0.00001 3.13819 D101 -3.13651 -0.00000 -0.00005 -0.00000 -0.00005 -3.13656 D102 0.01260 -0.00000 -0.00011 -0.00000 -0.00011 0.01249 D103 0.00452 -0.00000 -0.00006 0.00001 -0.00006 0.00446 D104 -3.12956 -0.00000 -0.00013 0.00001 -0.00012 -3.12968 D105 3.13741 0.00000 0.00003 0.00001 0.00004 3.13745 D106 -0.00219 0.00000 0.00003 0.00001 0.00004 -0.00215 D107 -0.00363 0.00000 0.00005 -0.00000 0.00004 -0.00359 D108 3.13996 0.00000 0.00005 -0.00000 0.00004 3.14000 D109 -0.00233 0.00000 0.00003 -0.00000 0.00003 -0.00230 D110 -3.14033 -0.00000 -0.00000 -0.00000 -0.00001 -3.14034 D111 3.13186 0.00000 0.00010 -0.00000 0.00009 3.13196 D112 -0.00613 0.00000 0.00006 -0.00001 0.00005 -0.00608 D113 0.00058 -0.00000 -0.00001 0.00000 -0.00001 0.00057 D114 -3.13979 -0.00000 -0.00001 0.00000 -0.00001 -3.13981 D115 3.14014 0.00000 -0.00001 -0.00000 -0.00001 3.14013 D116 -0.00023 -0.00000 -0.00001 0.00000 -0.00001 -0.00024 D117 -0.00080 0.00000 0.00001 -0.00000 0.00001 -0.00080 D118 -3.14096 0.00000 -0.00001 0.00000 -0.00001 -3.14097 D119 3.13721 0.00000 0.00005 -0.00000 0.00005 3.13725 D120 -0.00295 0.00000 0.00003 0.00000 0.00003 -0.00292 D121 0.00167 -0.00000 -0.00002 0.00000 -0.00002 0.00166 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14113 -0.00000 -0.00002 0.00000 -0.00001 -3.14115 D124 -0.00098 -0.00000 0.00001 0.00000 0.00001 -0.00097 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003237 0.000006 NO RMS Displacement 0.000564 0.000004 NO Predicted change in Energy=-1.567523D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747077 -1.708821 2.571742 2 9 0 -3.564462 -1.101468 1.742756 3 9 0 -7.000597 -1.093128 -1.427929 4 8 0 -0.861708 0.272973 -1.259845 5 7 0 -2.120060 2.034023 0.719352 6 7 0 1.546448 -1.026295 0.237310 7 7 0 -1.816305 2.732520 -0.394403 8 7 0 -3.498051 3.733829 0.721894 9 7 0 8.637757 0.956168 -1.671462 10 6 0 -1.551167 -0.214990 -0.139011 11 6 0 -0.886819 -1.568022 0.263252 12 6 0 -1.421705 0.801649 1.018130 13 6 0 -3.028213 -0.455311 -0.473481 14 6 0 -0.802914 -2.519396 -0.931479 15 6 0 0.476005 -1.389179 0.874767 16 6 0 -3.962204 -0.883308 0.470014 17 6 0 -3.505826 -0.255825 -1.770226 18 6 0 2.646783 -0.972140 1.061977 19 6 0 -5.298149 -1.104611 0.181571 20 6 0 -4.838081 -0.465012 -2.111117 21 6 0 -3.124824 2.641567 1.367921 22 6 0 2.398951 -1.310187 2.369234 23 6 0 -5.713718 -0.886294 -1.123166 24 6 0 3.941080 -0.567610 0.495517 25 6 0 -2.672443 3.740019 -0.349161 26 6 0 5.121579 -0.600853 1.251989 27 6 0 4.004849 -0.134912 -0.836584 28 6 0 6.329678 -0.209689 0.700413 29 6 0 5.208279 0.257886 -1.399374 30 6 0 6.380033 0.223628 -0.632122 31 6 0 7.624757 0.627472 -1.205569 32 1 0 -1.532056 -2.012116 1.027811 33 1 0 -0.362616 1.029534 1.164187 34 1 0 -1.835168 0.405133 1.945486 35 1 0 -0.144008 -2.105897 -1.696343 36 1 0 -1.792751 -2.679409 -1.366592 37 1 0 -0.405757 -3.486648 -0.612937 38 1 0 -1.052226 1.228605 -1.322199 39 1 0 -2.797171 0.065633 -2.525179 40 1 0 -5.986672 -1.435273 0.949920 41 1 0 -5.196984 -0.307202 -3.121835 42 1 0 -3.539796 2.263318 2.291917 43 1 0 3.081744 -1.342079 3.206234 44 1 0 -2.692122 4.502364 -1.115862 45 1 0 5.103689 -0.941772 2.281914 46 1 0 3.092153 -0.110840 -1.421381 47 1 0 7.237613 -0.240034 1.293210 48 1 0 5.247693 0.592817 -2.430484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432320 0.000000 3 F 8.740875 4.675504 0.000000 4 O 4.603993 4.267268 6.291298 0.000000 5 N 5.065640 3.600688 6.181385 2.932911 0.000000 6 N 2.560157 5.328548 8.708011 3.119101 4.800125 7 N 5.924057 4.724718 6.525384 2.776619 1.349302 8 N 7.146012 4.942334 6.339486 4.780703 2.188197 9 N 9.347180 12.836857 15.773935 9.532892 11.072867 10 C 3.855079 2.894866 5.668220 1.403471 2.473557 11 C 2.831707 3.094572 6.361124 2.389502 3.834533 12 C 3.663302 2.956069 6.379453 2.404634 1.447658 13 C 5.009739 2.369977 4.134926 2.417128 2.905921 14 C 3.915617 4.097341 6.379026 2.812225 5.019337 15 C 1.747962 4.142651 7.828769 3.018078 4.299072 16 C 5.222649 1.351172 3.588599 3.733962 3.459260 17 C 6.249085 3.613806 3.609940 2.744353 3.655373 18 C 2.535937 6.249781 9.964247 4.387560 5.645990 19 C 6.528609 2.333019 2.342851 4.863889 4.498941 20 C 7.393930 4.108469 2.353242 4.132895 4.652351 21 C 5.946989 3.787359 6.065174 4.199653 1.341380 22 C 1.711318 5.999861 10.139875 5.129183 5.858952 23 C 7.488042 3.588748 1.338550 4.990449 4.983724 24 C 3.976774 7.627174 11.121875 5.182148 6.599698 25 C 7.065030 5.349001 6.576927 4.016032 2.087408 26 C 4.701661 8.714286 12.424631 6.547718 7.724482 27 C 4.970609 8.054918 11.062898 4.901928 6.681297 28 C 6.075747 9.988781 13.527990 7.469378 8.742578 29 C 6.288086 9.417102 12.283431 6.071609 7.832510 30 C 6.762344 10.309651 13.468794 7.269064 8.795203 31 C 8.187114 11.699593 14.727895 8.494040 10.032207 32 H 2.769504 2.339039 6.064663 3.302176 4.100261 33 H 3.272799 3.889438 7.435560 2.587936 2.072556 34 H 3.395436 2.302478 6.348730 3.352497 2.058604 35 H 4.378156 4.953361 6.936177 2.522825 5.184525 36 H 4.785732 3.911125 5.444419 3.097546 5.164759 37 H 3.825163 4.606060 7.062935 3.842022 5.932254 38 H 5.198917 4.597230 6.386293 0.976431 2.440676 39 H 6.456701 4.490672 4.496161 2.321654 3.854870 40 H 6.931703 2.570431 2.607542 5.836645 5.199987 41 H 8.349444 5.192324 2.596153 4.753759 5.450093 42 H 5.850937 3.409394 6.089346 4.873258 2.131006 43 H 2.446988 6.809678 11.099146 6.172931 6.681423 44 H 8.000333 6.351032 7.068937 4.610737 3.128574 45 H 4.433106 8.686370 12.660947 7.043126 7.967403 46 H 4.898771 7.436641 10.140440 3.975730 6.029125 47 H 6.776359 10.845690 14.520984 8.507660 9.647108 48 H 7.111635 9.896495 12.404359 6.228763 8.141396 6 7 8 9 10 6 N 0.000000 7 N 5.082899 0.000000 8 N 6.952739 2.253222 0.000000 9 N 7.606591 10.680529 12.677594 0.000000 10 C 3.224136 2.970410 4.486055 10.369869 0.000000 11 C 2.492976 4.448720 5.927775 10.041524 1.560087 12 C 3.572253 2.424711 3.605087 10.413959 1.545733 13 C 4.664630 3.411340 4.381617 11.811955 1.533392 14 C 3.019093 5.375689 7.007156 10.087288 2.549152 15 C 1.297646 4.884043 6.485500 8.865559 2.552625 16 C 5.515419 4.292588 4.647239 12.912343 2.575007 17 C 5.490838 3.698320 4.704047 12.204314 2.546217 18 C 1.376134 5.980360 7.747309 6.861619 4.431528 19 C 6.845272 5.213305 5.190646 14.208800 3.864462 20 C 6.825859 4.722547 5.239456 13.557700 3.841290 21 C 6.045847 2.196880 1.322758 12.265264 3.592653 22 C 2.313537 6.461389 7.932873 7.770861 4.805641 23 C 7.387863 5.368123 5.446005 14.479645 4.329670 24 C 2.451801 6.695543 8.596179 5.392260 5.540013 25 C 6.392241 1.322904 1.352341 11.722581 4.116251 26 C 3.740606 7.871227 9.662738 4.830568 6.827102 27 C 2.826933 6.504116 8.584260 4.832319 5.600209 28 C 4.874484 8.729962 10.589431 3.508881 7.925426 29 C 4.211515 7.515221 9.611563 3.510406 6.892186 30 C 5.067718 8.575022 10.570308 2.591170 7.958610 31 C 6.462406 9.706847 11.708178 1.162439 9.276038 32 H 3.327750 4.961356 6.080675 10.932606 2.142779 33 H 2.954667 2.728109 4.164108 9.436789 2.158662 34 H 4.049960 3.300328 3.916960 11.093606 2.193248 35 H 2.786072 5.282224 7.155409 9.300336 2.825050 36 H 4.056543 5.498607 6.956971 11.050152 2.763816 37 H 3.253823 6.380866 7.967393 10.131349 3.498616 38 H 3.777532 1.925196 4.054198 9.700101 1.932057 39 H 5.262194 3.551703 4.948776 11.501281 2.706488 40 H 7.577795 6.047286 5.741502 15.048739 4.727427 41 H 7.568014 5.301677 5.830142 13.967811 4.711446 42 H 6.396315 3.225971 2.151539 12.872832 4.000758 43 H 3.357284 7.318321 8.673552 7.742295 5.824505 44 H 7.096663 2.102358 2.148840 11.884879 4.950701 45 H 4.103841 8.279457 9.913871 5.632140 7.118722 46 H 2.445101 5.764750 7.925018 5.652855 4.818272 47 H 5.841446 9.677683 11.461783 3.490069 8.904748 48 H 4.841267 7.656633 9.812823 3.492945 7.219966 11 12 13 14 15 11 C 0.000000 12 C 2.543872 0.000000 13 C 2.523187 2.526998 0.000000 14 C 1.529554 3.900413 3.069555 0.000000 15 C 1.504402 2.901996 3.869035 2.485066 0.000000 16 C 3.157464 3.097361 1.394885 3.823883 4.485246 17 C 3.565963 3.638233 1.396229 3.623946 4.912786 18 C 3.671428 4.438564 5.901723 4.274141 2.218389 19 C 4.436355 4.400053 2.450161 4.842275 5.822573 20 C 4.739908 4.802940 2.440812 4.679167 6.165152 21 C 4.893832 2.531455 3.604268 6.108522 5.427345 22 C 3.911256 4.569764 6.185949 4.754875 2.436676 23 C 5.068122 5.084848 2.796386 5.178780 6.523596 24 C 4.935928 5.559448 7.037231 5.324591 3.581278 25 C 5.633720 3.473881 4.212223 6.558545 6.141612 26 C 6.165539 6.695989 8.331720 6.599088 4.727062 27 C 5.214582 5.810731 7.049714 5.367435 4.117602 28 C 7.356222 7.823534 9.434431 7.672789 5.973866 29 C 6.576358 7.077901 8.318998 6.638272 5.502632 30 C 7.537828 7.995283 9.434046 7.694708 6.303127 31 C 8.912046 9.317385 10.732854 9.000197 7.713582 32 H 1.094577 2.815944 2.629830 2.151232 2.108028 33 H 2.798887 1.093131 3.462966 4.144947 2.576280 34 H 2.760909 1.090030 2.831100 4.230290 3.115688 35 H 2.163583 4.177881 3.540969 1.090943 2.740203 36 H 2.170780 4.235839 2.696410 1.093025 3.440296 37 H 2.163389 4.699151 4.010702 1.093059 2.718482 38 H 3.219028 2.407477 2.731377 3.776551 3.743654 39 H 3.754148 3.871520 2.129373 3.633087 4.938603 40 H 5.147585 5.084034 3.426204 5.620172 6.463279 41 H 5.623700 5.711531 3.426263 5.385101 7.023269 42 H 5.082611 2.871466 3.911533 6.383977 5.610321 43 H 4.945876 5.446505 7.187367 5.796319 3.496831 44 H 6.481563 4.456812 5.010404 7.273804 6.979249 45 H 6.352430 6.871494 8.599807 6.906718 4.857539 46 H 4.559999 5.211407 6.202907 4.605724 3.708191 47 H 8.296431 8.726085 10.418960 8.648400 6.871315 48 H 7.039722 7.511153 8.568493 6.967262 6.133678 16 17 18 19 20 16 C 0.000000 17 C 2.370800 0.000000 18 C 6.636040 6.810953 0.000000 19 C 1.384530 2.782511 7.994661 0.000000 20 C 2.757602 1.390995 8.145483 2.424286 0.000000 21 C 3.732584 4.288124 6.816445 4.490502 4.968882 22 C 6.652335 7.287881 1.372814 8.004591 8.553508 23 C 2.367707 2.385575 8.641771 1.386614 1.385737 24 C 7.909629 7.790200 1.469601 9.260145 9.158533 25 C 4.869259 4.322120 7.244993 5.535923 5.047451 26 C 9.121754 9.147948 2.509696 10.486672 10.513028 27 C 8.108097 7.569448 2.479884 9.408651 8.940403 28 C 10.316476 10.141170 3.778329 11.673749 11.519059 29 C 9.428398 8.737108 3.759318 10.711713 10.097450 30 C 10.459535 9.962699 4.270478 11.781606 11.336125 31 C 11.804563 11.179845 5.699188 13.112046 12.543359 32 H 2.736963 3.848290 4.306439 3.965242 4.814166 33 H 4.134958 4.488062 3.615747 5.466223 5.743786 34 H 2.891605 4.127285 4.771305 4.169288 5.121588 35 H 4.557022 3.837974 4.084391 5.576226 4.989875 36 H 3.362384 2.995214 5.340616 4.143019 3.838216 37 H 4.538555 4.624712 4.294891 5.499167 5.569588 38 H 4.017484 2.902485 4.920390 5.072778 4.221781 39 H 3.350966 1.084196 6.601614 3.866633 2.149033 40 H 2.152544 3.865862 8.646595 1.083404 3.410369 41 H 3.841609 2.165526 8.914657 3.399791 1.084097 42 H 3.660466 4.779983 7.089055 4.346068 5.340041 43 H 7.570639 8.327135 2.218982 8.912215 9.579514 44 H 5.756177 4.871414 7.950917 6.317664 5.501863 45 H 9.245367 9.540131 2.743274 10.613019 10.879559 46 H 7.344252 6.608785 2.665944 8.599663 7.968048 47 H 11.248438 11.171677 4.654585 12.614617 12.548404 48 H 9.768011 8.819310 4.627214 10.996312 10.146124 21 22 23 24 25 21 C 0.000000 22 C 6.865208 0.000000 23 C 5.035245 8.842621 0.000000 24 C 7.809411 2.537795 9.794735 0.000000 25 C 2.087970 7.655932 5.590279 7.937747 0.000000 26 C 8.861709 3.027226 11.096239 1.402474 9.063864 27 C 7.962469 3.773254 9.751782 1.402065 7.735561 28 C 9.897617 4.409838 12.199452 2.423940 9.886353 29 C 9.098376 4.955157 10.985238 2.424427 8.679514 30 C 10.009441 5.216295 12.154500 2.801092 9.715575 31 C 11.235343 6.621389 13.424351 4.229821 10.791372 32 H 4.930451 4.212474 4.835336 5.685522 6.023586 33 H 3.204676 3.814798 6.126719 4.638943 3.869400 34 H 2.645454 4.587990 5.111513 6.034375 4.133751 35 H 6.388535 4.860938 5.730413 4.884519 6.510193 36 H 6.129009 5.779406 4.318391 6.387799 6.558817 37 H 6.990861 4.636455 5.932674 5.352051 7.578401 38 H 3.678161 5.655331 5.122688 5.609241 3.143104 39 H 4.679639 7.269653 3.373137 7.411453 4.272204 40 H 4.998552 8.505808 2.161844 9.975951 6.281352 41 H 5.757342 9.426349 2.144071 9.831443 5.517339 42 H 1.081223 6.931423 5.129210 8.197848 3.147736 43 H 7.600678 1.080644 9.813848 2.947244 8.460451 44 H 3.133525 8.476478 6.178005 8.502973 1.081382 45 H 9.021314 2.731109 11.340809 2.163994 9.450394 46 H 7.348929 4.035805 8.844978 2.145649 7.014937 47 H 10.755896 5.071065 13.190660 3.407455 10.804972 48 H 9.419358 5.896953 11.137746 3.408124 8.772989 26 27 28 29 30 26 C 0.000000 27 C 2.413778 0.000000 28 C 1.384466 2.787971 0.000000 29 C 2.788310 1.385376 2.425958 0.000000 30 C 2.411088 2.410779 1.402123 1.401021 0.000000 31 C 3.716756 3.717676 2.451701 2.452249 1.428730 32 H 6.805349 6.136544 8.072347 7.515068 8.387793 33 H 5.722086 4.943053 6.821843 6.180789 7.024210 34 H 7.063234 6.491329 8.282084 7.798712 8.611999 35 H 6.219665 4.673006 7.158816 5.858552 7.008735 36 H 7.680190 6.353546 8.737613 7.592311 8.704107 37 H 6.508242 5.544150 7.604567 6.793925 7.733917 38 H 6.934639 5.260134 7.787949 6.335784 7.531577 39 H 8.798739 7.011352 9.683988 8.086509 9.371751 40 H 11.143642 10.232939 12.379692 11.563429 12.577369 41 H 11.211125 9.482921 12.144259 10.561993 11.853598 42 H 9.181740 8.512385 10.298308 9.704442 10.541031 43 H 2.920517 4.318999 4.255645 5.319179 5.297463 44 H 9.628264 8.150567 10.339012 8.972865 10.042190 45 H 1.085031 3.403454 2.130760 3.873242 3.388040 46 H 3.391989 1.084242 3.872124 2.148122 3.397787 47 H 2.146972 3.872704 1.084747 3.408245 2.158084 48 H 3.873159 2.148201 3.408405 1.084859 2.156989 31 32 33 34 35 31 C 0.000000 32 H 9.787882 0.000000 33 H 8.341195 3.261567 0.000000 34 H 9.973403 2.603286 1.780088 0.000000 35 H 8.250205 3.058837 4.249864 4.735843 0.000000 36 H 9.982528 2.499281 4.712365 4.526153 1.776515 37 H 9.042475 2.476862 4.853445 4.871828 1.774474 38 H 8.698563 4.031756 2.587916 3.459605 3.476168 39 H 10.520154 4.305961 4.524113 4.585582 3.527291 40 H 13.934564 4.492485 6.144200 4.649004 6.448966 41 H 12.997798 5.792926 6.597573 6.122661 5.549765 42 H 11.813367 4.889613 3.590051 2.545314 6.821116 43 H 6.631900 5.146030 4.653828 5.368264 5.918121 44 H 11.020927 6.955540 4.762959 5.185897 7.106261 45 H 4.580486 6.837508 5.917419 7.076374 6.687304 46 H 4.597410 5.567468 4.463300 5.990034 3.811639 47 H 2.673265 8.950855 7.706616 9.119049 8.179683 48 H 2.674332 8.044282 6.677421 8.327740 6.073916 36 37 38 39 40 36 H 0.000000 37 H 1.772959 0.000000 38 H 3.977804 4.811921 0.000000 39 H 3.144271 4.689801 2.417541 0.000000 40 H 4.950058 6.147948 6.050416 4.949944 0.000000 41 H 4.505225 6.273699 4.772465 2.500821 4.298295 42 H 6.392761 7.163971 4.507823 5.346562 4.633329 43 H 6.816149 5.598920 6.648671 8.330210 9.345363 44 H 7.242209 8.324945 3.667333 4.656372 7.097679 45 H 7.993238 6.723879 7.456235 9.303043 11.180959 46 H 5.519315 4.927985 4.356584 5.994469 9.476405 47 H 9.724843 8.520271 8.815820 10.741063 13.282626 48 H 7.836274 7.204652 6.428180 8.062676 11.905933 41 42 43 44 45 41 H 0.000000 42 H 6.217922 0.000000 43 H 10.471522 7.594712 0.000000 44 H 5.781884 4.164713 9.283079 0.000000 45 H 11.649337 9.218597 2.258954 10.097433 0.000000 46 H 8.464036 7.962911 4.788619 7.404920 4.295476 47 H 13.195315 11.109308 4.705891 11.264706 2.454304 48 H 10.506155 10.114920 6.340958 8.947260 4.958064 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481890 4.303408 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757845 0.0626044 0.0597065 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7197255089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000004 -0.000038 0.000029 Rot= 1.000000 -0.000023 -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= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2794 2612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2294 2161. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681258 A.U. after 6 cycles NFock= 6 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 -0.000008733 -0.000002729 -0.000021145 2 9 -0.000002016 0.000000511 -0.000005587 3 9 -0.000000549 0.000000661 0.000002384 4 8 0.000016857 -0.000006853 -0.000005719 5 7 0.000007818 0.000006198 0.000020864 6 7 0.000012393 0.000004893 -0.000001752 7 7 0.000007938 0.000004806 -0.000005756 8 7 0.000009035 -0.000003650 -0.000000721 9 7 -0.000002412 0.000003013 0.000001628 10 6 -0.000004895 -0.000011671 0.000012058 11 6 -0.000002878 0.000002166 -0.000004205 12 6 -0.000003327 0.000001471 -0.000001292 13 6 -0.000003333 0.000005958 -0.000030255 14 6 0.000001197 -0.000006871 -0.000010333 15 6 -0.000002342 -0.000004135 0.000026323 16 6 -0.000012628 -0.000009010 0.000021730 17 6 0.000005446 0.000003018 0.000008191 18 6 -0.000017847 -0.000006332 -0.000008970 19 6 0.000012223 0.000001018 0.000009955 20 6 -0.000013069 -0.000002273 0.000005301 21 6 -0.000006490 -0.000014958 -0.000005358 22 6 0.000011917 0.000001112 0.000007307 23 6 0.000005170 0.000006220 -0.000016545 24 6 0.000007169 -0.000000668 0.000001636 25 6 -0.000016465 0.000003643 0.000012883 26 6 0.000008527 0.000001901 -0.000000792 27 6 -0.000001790 0.000003662 -0.000014838 28 6 -0.000009055 -0.000005592 0.000009085 29 6 -0.000000366 -0.000000360 0.000006073 30 6 0.000003929 0.000005944 -0.000009138 31 6 -0.000002324 -0.000002519 -0.000002430 32 1 0.000005546 0.000000162 -0.000002181 33 1 0.000000414 -0.000002023 -0.000000602 34 1 -0.000000840 -0.000000459 0.000000694 35 1 -0.000000429 0.000003001 -0.000000487 36 1 0.000000757 0.000003371 -0.000000550 37 1 -0.000002428 0.000001840 -0.000002456 38 1 -0.000007362 0.000008105 0.000001246 39 1 0.000001918 0.000001200 0.000002000 40 1 -0.000001851 -0.000002108 -0.000000609 41 1 -0.000001098 0.000002682 -0.000000370 42 1 0.000000385 0.000006218 0.000005726 43 1 0.000002233 -0.000002776 -0.000002792 44 1 0.000001491 -0.000000025 0.000003533 45 1 0.000000147 -0.000001457 -0.000000975 46 1 0.000001976 0.000001404 0.000000870 47 1 0.000001915 -0.000000763 -0.000000296 48 1 -0.000001872 0.000003058 -0.000003334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030255 RMS 0.000007539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016410 RMS 0.000003459 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= -1.98D-08 DEPred=-1.57D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.45D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00099 0.00284 0.00372 0.00484 0.00730 Eigenvalues --- 0.00801 0.00984 0.01292 0.01510 0.01620 Eigenvalues --- 0.01781 0.01804 0.02008 0.02060 0.02073 Eigenvalues --- 0.02113 0.02136 0.02144 0.02176 0.02181 Eigenvalues --- 0.02182 0.02185 0.02211 0.02216 0.02227 Eigenvalues --- 0.02238 0.02246 0.02269 0.02277 0.02287 Eigenvalues --- 0.02429 0.02498 0.02522 0.02641 0.02898 Eigenvalues --- 0.03876 0.04844 0.04926 0.05265 0.05589 Eigenvalues --- 0.05639 0.05716 0.05886 0.06028 0.06415 Eigenvalues --- 0.06834 0.08069 0.08606 0.09383 0.12812 Eigenvalues --- 0.14615 0.15782 0.15952 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16035 0.16137 0.16207 0.16765 0.16981 Eigenvalues --- 0.17876 0.19001 0.20072 0.21981 0.22339 Eigenvalues --- 0.22708 0.23117 0.23555 0.24026 0.24216 Eigenvalues --- 0.24402 0.24695 0.24823 0.24994 0.25041 Eigenvalues --- 0.25080 0.25521 0.25861 0.25918 0.26790 Eigenvalues --- 0.27002 0.27860 0.28908 0.29508 0.30761 Eigenvalues --- 0.32002 0.32973 0.33448 0.34441 0.34477 Eigenvalues --- 0.34495 0.34668 0.34789 0.35074 0.35225 Eigenvalues --- 0.35401 0.35406 0.35454 0.35487 0.35508 Eigenvalues --- 0.35550 0.35628 0.35842 0.35947 0.36047 Eigenvalues --- 0.36561 0.41408 0.41708 0.42415 0.42785 Eigenvalues --- 0.42949 0.43737 0.45229 0.45514 0.46483 Eigenvalues --- 0.46754 0.47044 0.47543 0.47637 0.47782 Eigenvalues --- 0.48540 0.48715 0.49328 0.51795 0.52212 Eigenvalues --- 0.53325 0.55647 0.56146 0.57261 0.61787 Eigenvalues --- 0.63438 0.66746 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.47354402D-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: 2.07001 -1.07001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00067281 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30317 -0.00002 -0.00004 -0.00003 -0.00007 3.30310 R2 3.23392 0.00001 0.00001 0.00001 0.00002 3.23394 R3 2.55334 -0.00001 -0.00000 -0.00001 -0.00001 2.55333 R4 2.52949 -0.00000 0.00002 -0.00000 0.00002 2.52951 R5 2.65218 0.00001 0.00002 0.00001 0.00002 2.65220 R6 1.84519 0.00001 0.00000 0.00001 0.00001 1.84520 R7 2.54981 0.00001 0.00002 0.00001 0.00003 2.54984 R8 2.73568 0.00000 0.00000 0.00001 0.00001 2.73568 R9 2.53484 -0.00000 -0.00001 -0.00000 -0.00001 2.53483 R10 2.45219 0.00001 -0.00001 0.00001 0.00001 2.45220 R11 2.60052 -0.00001 -0.00001 -0.00001 -0.00002 2.60050 R12 2.49993 0.00001 0.00000 0.00000 0.00001 2.49993 R13 2.49965 -0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55555 -0.00001 -0.00001 -0.00001 -0.00002 2.55553 R15 2.19669 -0.00000 -0.00001 0.00000 -0.00001 2.19669 R16 2.94814 -0.00000 -0.00003 -0.00000 -0.00003 2.94811 R17 2.92101 0.00001 -0.00002 0.00003 0.00001 2.92102 R18 2.89769 0.00001 0.00000 0.00002 0.00002 2.89771 R19 2.89044 0.00001 0.00001 0.00001 0.00002 2.89046 R20 2.84291 0.00000 0.00000 0.00001 0.00001 2.84292 R21 2.06845 -0.00000 0.00000 -0.00000 -0.00000 2.06845 R22 2.06572 -0.00000 0.00000 0.00000 0.00000 2.06572 R23 2.05986 -0.00000 0.00001 -0.00001 0.00000 2.05986 R24 2.63595 0.00002 0.00001 0.00002 0.00003 2.63598 R25 2.63849 -0.00001 -0.00001 -0.00001 -0.00002 2.63847 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06552 -0.00000 0.00001 -0.00000 0.00000 2.06552 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61638 -0.00001 0.00001 -0.00001 -0.00000 2.61638 R30 2.62860 0.00001 0.00001 0.00001 0.00002 2.62862 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R32 2.59424 0.00000 0.00001 0.00000 0.00001 2.59425 R33 2.77714 0.00001 0.00000 0.00001 0.00002 2.77716 R34 2.62032 0.00001 -0.00001 0.00001 0.00000 2.62033 R35 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 R36 2.61866 -0.00001 -0.00001 -0.00001 -0.00002 2.61864 R37 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R38 2.04321 -0.00000 0.00000 -0.00000 0.00000 2.04322 R39 2.04212 0.00000 -0.00000 -0.00000 -0.00000 2.04212 R40 2.65029 0.00000 0.00000 0.00000 0.00000 2.65030 R41 2.64952 0.00001 -0.00000 0.00001 0.00000 2.64952 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61626 -0.00001 -0.00001 -0.00000 -0.00002 2.61625 R44 2.05041 0.00000 0.00001 -0.00000 0.00001 2.05042 R45 2.61798 -0.00000 0.00000 -0.00000 0.00000 2.61798 R46 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R47 2.64963 0.00001 -0.00000 0.00001 0.00001 2.64964 R48 2.04987 0.00000 0.00001 0.00000 0.00001 2.04988 R49 2.64755 -0.00000 -0.00001 -0.00000 -0.00001 2.64754 R50 2.05009 0.00000 0.00000 0.00000 0.00001 2.05009 R51 2.69991 -0.00000 0.00001 -0.00001 0.00000 2.69991 A1 1.56301 0.00000 0.00000 0.00001 0.00002 1.56302 A2 1.87070 -0.00001 0.00005 -0.00006 -0.00002 1.87068 A3 2.09722 0.00000 -0.00004 0.00002 -0.00002 2.09720 A4 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A5 2.27460 -0.00000 0.00004 -0.00003 0.00001 2.27462 A6 1.95650 -0.00000 0.00001 -0.00000 0.00001 1.95650 A7 1.79295 -0.00000 0.00000 -0.00000 -0.00000 1.79295 A8 1.79090 0.00000 0.00002 0.00001 0.00003 1.79092 A9 1.87367 -0.00000 0.00002 -0.00004 -0.00002 1.87365 A10 1.90501 0.00000 -0.00000 -0.00001 -0.00001 1.90500 A11 1.93210 0.00000 -0.00002 0.00001 -0.00001 1.93209 A12 1.91955 0.00000 0.00002 -0.00000 0.00002 1.91957 A13 1.90764 0.00000 0.00002 0.00001 0.00004 1.90768 A14 1.92521 -0.00000 -0.00004 0.00002 -0.00001 1.92520 A15 1.94056 -0.00000 -0.00002 0.00000 -0.00002 1.94055 A16 1.96869 0.00000 0.00002 -0.00000 0.00002 1.96870 A17 1.85558 0.00000 0.00003 -0.00001 0.00003 1.85561 A18 1.91958 0.00000 0.00003 -0.00000 0.00003 1.91960 A19 1.90242 0.00000 -0.00002 0.00001 -0.00001 1.90241 A20 1.87372 -0.00000 -0.00005 0.00000 -0.00004 1.87368 A21 1.94442 0.00001 -0.00001 0.00004 0.00003 1.94445 A22 1.89388 -0.00000 -0.00003 0.00001 -0.00001 1.89387 A23 1.87787 -0.00000 0.00002 -0.00003 -0.00001 1.87786 A24 1.89471 -0.00000 0.00001 -0.00001 0.00000 1.89472 A25 1.94536 -0.00000 0.00000 -0.00002 -0.00002 1.94534 A26 1.90674 0.00000 0.00001 -0.00000 0.00000 1.90675 A27 2.14782 -0.00001 -0.00002 -0.00001 -0.00003 2.14778 A28 2.10563 0.00000 0.00001 0.00001 0.00001 2.10564 A29 2.02973 0.00000 0.00001 0.00000 0.00002 2.02975 A30 1.92304 -0.00000 -0.00002 -0.00000 -0.00002 1.92302 A31 1.93084 -0.00000 -0.00000 -0.00001 -0.00002 1.93083 A32 1.92059 -0.00000 0.00002 -0.00000 0.00002 1.92061 A33 1.90007 0.00000 -0.00001 0.00000 -0.00000 1.90006 A34 1.89681 0.00000 0.00000 0.00001 0.00002 1.89683 A35 1.89179 0.00000 0.00000 0.00000 0.00000 1.89179 A36 1.98245 0.00000 0.00000 -0.00000 0.00000 1.98245 A37 2.10991 0.00000 -0.00004 0.00002 -0.00002 2.10988 A38 2.19056 -0.00000 0.00003 -0.00001 0.00002 2.19058 A39 2.08240 0.00000 0.00001 0.00000 0.00001 2.08241 A40 2.04257 0.00000 0.00000 0.00000 0.00001 2.04258 A41 2.15821 -0.00000 -0.00001 -0.00001 -0.00002 2.15820 A42 2.13382 -0.00000 -0.00001 0.00000 -0.00001 2.13382 A43 2.05498 -0.00000 -0.00001 -0.00001 -0.00002 2.05496 A44 2.09435 0.00000 0.00002 0.00000 0.00002 2.09437 A45 2.00051 0.00000 -0.00001 0.00001 -0.00000 2.00051 A46 2.07607 0.00000 -0.00001 0.00001 -0.00001 2.07607 A47 2.20660 -0.00001 0.00002 -0.00002 0.00001 2.20661 A48 2.04885 0.00000 -0.00001 0.00000 -0.00000 2.04885 A49 2.11093 0.00000 -0.00002 0.00001 -0.00001 2.11093 A50 2.12341 -0.00000 0.00003 -0.00002 0.00001 2.12341 A51 2.06713 -0.00000 -0.00000 -0.00000 -0.00001 2.06713 A52 2.12195 0.00000 -0.00000 0.00000 0.00000 2.12195 A53 2.09410 0.00000 0.00001 0.00000 0.00001 2.09411 A54 1.92752 -0.00000 -0.00001 -0.00001 -0.00001 1.92751 A55 2.14389 0.00001 0.00004 0.00002 0.00006 2.14395 A56 2.21175 -0.00001 -0.00003 -0.00001 -0.00005 2.21170 A57 1.92229 -0.00001 -0.00000 -0.00002 -0.00002 1.92227 A58 2.10757 0.00000 -0.00000 0.00001 0.00001 2.10758 A59 2.25332 0.00000 0.00001 0.00001 0.00001 2.25333 A60 2.06922 -0.00000 -0.00001 -0.00001 -0.00002 2.06920 A61 2.08536 0.00000 -0.00001 0.00001 -0.00000 2.08536 A62 2.12861 0.00000 0.00001 0.00000 0.00002 2.12862 A63 2.12573 -0.00000 0.00002 -0.00000 0.00002 2.12575 A64 2.08429 0.00000 -0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 -0.00001 0.00000 -0.00001 2.07315 A66 2.00281 0.00000 -0.00001 -0.00000 -0.00001 2.00279 A67 2.12284 -0.00000 0.00002 -0.00002 0.00000 2.12284 A68 2.15753 0.00000 -0.00001 0.00002 0.00001 2.15754 A69 2.10937 -0.00000 0.00001 -0.00000 0.00001 2.10937 A70 2.10083 0.00000 0.00002 -0.00000 0.00002 2.10084 A71 2.07297 0.00000 -0.00002 0.00000 -0.00002 2.07295 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 -0.00000 0.00000 2.07261 A74 2.10113 0.00000 -0.00001 0.00001 -0.00000 2.10113 A75 2.09126 -0.00000 0.00002 -0.00000 0.00001 2.09128 A76 2.09989 0.00000 -0.00001 0.00001 -0.00001 2.09989 A77 2.09203 -0.00000 -0.00000 -0.00000 -0.00001 2.09202 A78 2.09106 0.00000 0.00001 0.00000 0.00002 2.09108 A79 2.10042 -0.00000 -0.00001 -0.00000 -0.00002 2.10040 A80 2.09170 0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09206 0.00000 -0.00002 0.00000 -0.00002 2.09204 A82 2.09450 0.00000 0.00002 -0.00000 0.00001 2.09451 A83 2.09662 -0.00000 0.00001 -0.00000 0.00001 2.09663 A84 3.14100 -0.00000 0.00005 -0.00003 0.00003 3.14103 A85 3.14130 -0.00000 -0.00004 0.00003 -0.00000 3.14130 D1 0.00651 0.00000 -0.00007 0.00014 0.00007 0.00657 D2 3.12439 0.00000 -0.00005 0.00009 0.00005 3.12444 D3 -0.00440 -0.00000 0.00010 -0.00017 -0.00007 -0.00447 D4 3.13312 0.00000 0.00014 -0.00004 0.00010 3.13322 D5 -2.80346 -0.00000 0.00037 -0.00025 0.00011 -2.80334 D6 -0.72344 -0.00000 0.00040 -0.00028 0.00012 -0.72331 D7 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0.00000 0.00011 0.00011 1.06363 D62 -1.02648 0.00000 -0.00001 0.00012 0.00010 -1.02637 D63 1.92722 0.00000 0.00030 -0.00006 0.00024 1.92746 D64 -1.24107 0.00000 0.00033 -0.00011 0.00022 -1.24085 D65 -2.17868 -0.00000 0.00031 -0.00006 0.00025 -2.17843 D66 0.93622 -0.00000 0.00034 -0.00011 0.00023 0.93645 D67 -0.11109 0.00000 0.00028 -0.00005 0.00023 -0.11086 D68 3.00381 -0.00000 0.00030 -0.00010 0.00021 3.00402 D69 -0.00018 -0.00000 -0.00005 0.00001 -0.00004 -0.00022 D70 -3.14112 -0.00000 -0.00005 -0.00002 -0.00007 -3.14119 D71 3.13619 0.00000 0.00003 0.00001 0.00004 3.13623 D72 -0.00475 0.00000 0.00003 -0.00002 0.00001 -0.00474 D73 3.14032 0.00000 0.00005 0.00001 0.00006 3.14038 D74 0.00728 0.00000 0.00006 0.00002 0.00007 0.00735 D75 0.00381 -0.00000 -0.00002 0.00001 -0.00002 0.00380 D76 -3.12922 0.00000 -0.00002 0.00001 -0.00001 -3.12923 D77 -3.13879 -0.00000 -0.00002 -0.00001 -0.00003 -3.13882 D78 0.00293 -0.00000 -0.00001 -0.00002 -0.00003 0.00289 D79 0.00216 0.00000 -0.00002 0.00002 0.00000 0.00216 D80 -3.13931 0.00000 -0.00001 0.00001 0.00000 -3.13931 D81 -0.00043 0.00000 0.00001 0.00001 0.00002 -0.00042 D82 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13242 -0.00000 0.00001 0.00000 0.00001 3.13243 D84 -0.00815 -0.00000 -0.00000 -0.00001 -0.00001 -0.00816 D85 0.00175 0.00000 -0.00011 0.00018 0.00006 0.00181 D86 -3.13533 -0.00000 -0.00015 0.00003 -0.00012 -3.13545 D87 3.13890 0.00000 0.00001 0.00009 0.00010 3.13900 D88 0.00183 -0.00000 -0.00003 -0.00005 -0.00009 0.00174 D89 -3.04543 -0.00000 -0.00102 -0.00020 -0.00122 -3.04665 D90 0.09674 -0.00000 -0.00102 -0.00018 -0.00120 0.09554 D91 0.10077 -0.00000 -0.00115 -0.00011 -0.00126 0.09952 D92 -3.04024 -0.00000 -0.00114 -0.00010 -0.00124 -3.04148 D93 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D94 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00014 0.00000 -0.00000 0.00002 0.00001 -0.00012 D96 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14080 -0.00000 0.00000 -0.00002 -0.00002 3.14078 D98 -0.00240 -0.00000 0.00000 -0.00001 -0.00001 -0.00241 D99 -0.00180 -0.00000 0.00001 -0.00001 -0.00000 -0.00180 D100 3.13819 -0.00000 0.00001 -0.00000 0.00001 3.13820 D101 -3.13656 -0.00000 -0.00005 0.00000 -0.00005 -3.13661 D102 0.01249 -0.00000 -0.00012 -0.00001 -0.00013 0.01235 D103 0.00446 -0.00000 -0.00006 -0.00002 -0.00007 0.00439 D104 -3.12968 -0.00000 -0.00013 -0.00003 -0.00015 -3.12983 D105 3.13745 0.00000 0.00004 -0.00000 0.00004 3.13749 D106 -0.00215 -0.00000 0.00004 -0.00000 0.00004 -0.00211 D107 -0.00359 0.00000 0.00005 0.00001 0.00006 -0.00353 D108 3.14000 0.00000 0.00005 0.00001 0.00006 3.14006 D109 -0.00230 0.00000 0.00003 0.00001 0.00004 -0.00226 D110 -3.14034 -0.00000 -0.00001 -0.00000 -0.00001 -3.14034 D111 3.13196 0.00000 0.00010 0.00002 0.00012 3.13207 D112 -0.00608 0.00000 0.00006 0.00001 0.00007 -0.00601 D113 0.00057 -0.00000 -0.00001 -0.00000 -0.00001 0.00056 D114 -3.13981 -0.00000 -0.00001 -0.00000 -0.00002 -3.13983 D115 3.14013 0.00000 -0.00001 -0.00000 -0.00001 3.14013 D116 -0.00024 -0.00000 -0.00001 -0.00000 -0.00002 -0.00026 D117 -0.00080 0.00000 0.00001 0.00000 0.00001 -0.00079 D118 -3.14097 0.00000 -0.00001 -0.00001 -0.00002 -3.14099 D119 3.13725 0.00000 0.00005 0.00001 0.00006 3.13731 D120 -0.00292 0.00000 0.00003 0.00000 0.00003 -0.00289 D121 0.00166 -0.00000 -0.00002 -0.00001 -0.00003 0.00163 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14115 -0.00000 -0.00001 -0.00000 -0.00002 -3.14116 D124 -0.00097 0.00000 0.00001 0.00001 0.00001 -0.00096 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004242 0.000006 NO RMS Displacement 0.000673 0.000004 NO Predicted change in Energy=-1.236774D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747063 -1.709704 2.571356 2 9 0 -3.564269 -1.101533 1.742820 3 9 0 -7.000872 -1.092457 -1.427352 4 8 0 -0.861771 0.272828 -1.260056 5 7 0 -2.119760 2.033930 0.719368 6 7 0 1.546431 -1.026334 0.237201 7 7 0 -1.815940 2.732528 -0.394323 8 7 0 -3.497879 3.733613 0.721850 9 7 0 8.637682 0.956671 -1.671166 10 6 0 -1.551140 -0.215130 -0.139151 11 6 0 -0.886827 -1.568208 0.262959 12 6 0 -1.421472 0.801479 1.018002 13 6 0 -3.028258 -0.455296 -0.473469 14 6 0 -0.802969 -2.519444 -0.931897 15 6 0 0.475997 -1.389486 0.874526 16 6 0 -3.962164 -0.883245 0.470154 17 6 0 -3.506029 -0.255624 -1.770113 18 6 0 2.646745 -0.972368 1.061893 19 6 0 -5.298180 -1.104330 0.181885 20 6 0 -4.838371 -0.464606 -2.110824 21 6 0 -3.124651 2.641337 1.367853 22 6 0 2.398913 -1.310826 2.369049 23 6 0 -5.713905 -0.885842 -1.122776 24 6 0 3.941038 -0.567632 0.495549 25 6 0 -2.672205 3.739926 -0.349139 26 6 0 5.121308 -0.599665 1.252436 27 6 0 4.005034 -0.135944 -0.836869 28 6 0 6.329393 -0.208389 0.700933 29 6 0 5.208464 0.256972 -1.399578 30 6 0 6.379992 0.223874 -0.631939 31 6 0 7.624708 0.627854 -1.205311 32 1 0 -1.532052 -2.012391 1.027474 33 1 0 -0.362349 1.029280 1.163949 34 1 0 -1.834865 0.404960 1.945390 35 1 0 -0.144004 -2.105887 -1.696678 36 1 0 -1.792812 -2.679288 -1.367060 37 1 0 -0.405921 -3.486781 -0.613480 38 1 0 -1.052152 1.228502 -1.322280 39 1 0 -2.797426 0.065804 -2.525128 40 1 0 -5.986636 -1.434960 0.950309 41 1 0 -5.197408 -0.306654 -3.121472 42 1 0 -3.539680 2.263087 2.291825 43 1 0 3.081706 -1.343037 3.206033 44 1 0 -2.691867 4.502321 -1.115792 45 1 0 5.103252 -0.939649 2.282671 46 1 0 3.092518 -0.112751 -1.421978 47 1 0 7.237145 -0.237789 1.294065 48 1 0 5.248040 0.591099 -2.430946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432147 0.000000 3 F 8.740776 4.675501 0.000000 4 O 4.604183 4.267274 6.291308 0.000000 5 N 5.065899 3.600720 6.181258 2.932940 0.000000 6 N 2.560130 5.328395 8.708128 3.119140 4.799860 7 N 5.924329 4.724835 6.525426 2.776699 1.349316 8 N 7.146321 4.942208 6.338847 4.780591 2.188182 9 N 9.347215 12.836631 15.774116 9.532904 11.072385 10 C 3.855170 2.894859 5.668222 1.403482 2.473590 11 C 2.831663 3.094587 6.361214 2.389480 3.834557 12 C 3.663536 2.956078 6.379377 2.404638 1.447662 13 C 5.009745 2.369993 4.134916 2.417137 2.905937 14 C 3.915490 4.097482 6.379324 2.812104 5.019345 15 C 1.747927 4.142535 7.828821 3.018171 4.299047 16 C 5.222538 1.351166 3.588599 3.733975 3.459258 17 C 6.249119 3.613813 3.609945 2.744362 3.655312 18 C 2.535929 6.249563 9.964300 4.387670 5.645771 19 C 6.528477 2.333018 2.342850 4.863896 4.498879 20 C 7.393927 4.108477 2.353240 4.132913 4.652259 21 C 5.947281 3.787207 6.064608 4.199568 1.341373 22 C 1.711327 5.999625 10.139837 5.129369 5.858946 23 C 7.487955 3.588746 1.338559 4.990448 4.983617 24 C 3.976780 7.626950 11.121978 5.182229 6.599356 25 C 7.065349 5.349000 6.576612 4.015995 2.087421 26 C 4.701676 8.713873 12.424627 6.547602 7.723539 27 C 4.970623 8.054905 11.063162 4.902241 6.681566 28 C 6.075758 9.988382 13.528013 7.469263 8.741655 29 C 6.288103 9.417061 12.283713 6.071858 7.832648 30 C 6.762375 10.309438 13.468962 7.269116 8.794778 31 C 8.187149 11.699379 14.728081 8.494078 10.031755 32 H 2.769396 2.339079 6.064688 3.302165 4.100371 33 H 3.273167 3.889440 7.435496 2.587942 2.072551 34 H 3.395584 2.302475 6.348643 3.352501 2.058602 35 H 4.378022 4.953492 6.936585 2.522719 5.184493 36 H 4.785623 3.911358 5.444774 3.097302 5.164736 37 H 3.824991 4.606160 7.063183 3.841942 5.932282 38 H 5.199100 4.597242 6.386326 0.976437 2.440661 39 H 6.456778 4.490668 4.496180 2.321643 3.854802 40 H 6.931521 2.570429 2.607538 5.836651 5.199928 41 H 8.349466 5.192331 2.596154 4.753779 5.449981 42 H 5.851271 3.409206 6.088662 4.873212 2.131035 43 H 2.447002 6.809428 11.099073 6.173167 6.681517 44 H 8.000660 6.351057 7.068672 4.610713 3.128590 45 H 4.433138 8.685826 12.660863 7.042905 7.966053 46 H 4.898789 7.436830 10.140827 3.976341 6.030045 47 H 6.776368 10.845182 14.520939 8.507449 9.645862 48 H 7.111647 9.896571 12.404733 6.229130 8.141912 6 7 8 9 10 6 N 0.000000 7 N 5.082657 0.000000 8 N 6.952484 2.253205 0.000000 9 N 7.606577 10.679991 12.677136 0.000000 10 C 3.224072 2.970508 4.485943 10.369777 0.000000 11 C 2.492997 4.448775 5.927687 10.041520 1.560072 12 C 3.571973 2.424710 3.605078 10.413562 1.545739 13 C 4.664645 3.411481 4.381357 11.811955 1.533403 14 C 3.019246 5.375715 7.007007 10.087407 2.549132 15 C 1.297648 4.884052 6.485457 8.865557 2.552634 16 C 5.515375 4.292717 4.646966 12.912268 2.575008 17 C 5.490961 3.698412 4.703611 12.204473 2.546226 18 C 1.376125 5.980166 7.747147 6.861642 4.431496 19 C 6.845278 5.213395 5.190215 14.208792 3.864459 20 C 6.826013 4.722619 5.238894 13.557925 3.841305 21 C 6.045592 2.196886 1.322757 12.264837 3.592548 22 C 2.313533 6.461418 7.932955 7.770915 4.805677 23 C 7.387947 5.368182 5.445437 14.479767 4.329664 24 C 2.451795 6.695202 8.595895 5.392274 5.539957 25 C 6.392020 1.322906 1.352330 11.722108 4.116230 26 C 3.740654 7.870244 9.661739 4.830581 6.826854 27 C 2.826862 6.504438 8.584683 4.832317 5.600370 28 C 4.874506 8.728977 10.588442 3.508906 7.925187 29 C 4.211462 7.515395 9.611862 3.510395 6.892300 30 C 5.067715 8.574562 10.569927 2.591168 7.958544 31 C 6.462402 9.706348 11.707760 1.162436 9.275964 32 H 3.327746 4.961488 6.080662 10.932587 2.142785 33 H 2.954293 2.728039 4.164183 9.436297 2.158668 34 H 4.049651 3.300333 3.916963 11.093156 2.193245 35 H 2.786197 5.282212 7.155244 9.300426 2.825046 36 H 4.056655 5.498592 6.956731 11.050243 2.763738 37 H 3.254095 6.380908 7.967270 10.131620 3.498602 38 H 3.777419 1.925246 4.054089 9.699922 1.932060 39 H 5.262349 3.551769 4.948366 11.501504 2.706481 40 H 7.577769 6.047371 5.741101 15.048678 4.727423 41 H 7.568222 5.301725 5.829518 13.968145 4.711463 42 H 6.396115 3.225996 2.151514 12.872458 4.000687 43 H 3.357281 7.318452 8.673781 7.742390 5.824577 44 H 7.096463 2.102363 2.148836 11.884391 4.950699 45 H 4.103954 8.278068 9.912366 5.632145 7.118363 46 H 2.444973 5.765817 7.926150 5.652840 4.818681 47 H 5.841489 9.676352 11.460375 3.490105 8.904413 48 H 4.841179 7.657243 9.813594 3.492933 7.220193 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523217 2.527000 0.000000 14 C 1.529563 3.900408 3.069654 0.000000 15 C 1.504408 2.901948 3.869057 2.485100 0.000000 16 C 3.157500 3.097346 1.394900 3.824057 4.485206 17 C 3.566017 3.638190 1.396216 3.624089 4.912870 18 C 3.671437 4.438338 5.901725 4.274245 2.218387 19 C 4.436416 4.400007 2.450159 4.842518 5.822558 20 C 4.739988 4.802887 2.440805 4.679391 6.165243 21 C 4.893763 2.531461 3.604010 6.108414 5.427299 22 C 3.911259 4.569737 6.185953 4.754898 2.436676 23 C 5.068192 5.084778 2.796368 5.179033 6.523631 24 C 4.935943 5.559131 7.037237 5.324732 3.581282 25 C 5.633695 3.473886 4.212139 6.558458 6.141613 26 C 6.165616 6.695232 8.331567 6.599539 4.727108 27 C 5.214528 5.810875 7.049910 5.367215 4.117565 28 C 7.356273 7.822805 9.434289 7.673180 5.973891 29 C 6.576312 7.077939 8.319170 6.638112 5.502601 30 C 7.537841 7.994921 9.434063 7.694848 6.303136 31 C 8.912055 9.317008 10.732870 9.000332 7.713589 32 H 1.094576 2.816058 2.629830 2.151232 2.107999 33 H 2.798893 1.093131 3.462972 4.144895 2.576241 34 H 2.760931 1.090033 2.831096 4.230335 3.115585 35 H 2.163576 4.177821 3.541131 1.090941 2.740205 36 H 2.170777 4.235818 2.696475 1.093026 3.440319 37 H 2.163409 4.699175 4.010755 1.093059 2.718563 38 H 3.218990 2.407419 2.731419 3.776452 3.743669 39 H 3.754172 3.871464 2.129350 3.633146 4.938706 40 H 5.147646 5.083991 3.426206 5.620428 6.463237 41 H 5.623788 5.711470 3.426255 5.385329 7.023393 42 H 5.082593 2.871538 3.911267 6.383932 5.610320 43 H 4.945871 5.446562 7.187383 5.796301 3.496828 44 H 6.481546 4.456816 5.010359 7.273715 6.979264 45 H 6.352588 6.870440 8.599556 6.907434 4.857645 46 H 4.559885 5.212046 6.203297 4.605124 3.708122 47 H 8.296512 8.725132 10.418732 8.648947 6.871356 48 H 7.039625 7.511451 8.568767 6.966874 6.133617 16 17 18 19 20 16 C 0.000000 17 C 2.370814 0.000000 18 C 6.635946 6.811065 0.000000 19 C 1.384527 2.782517 7.994602 0.000000 20 C 2.757615 1.391004 8.145608 2.424290 0.000000 21 C 3.732287 4.287734 6.816267 4.490074 4.968391 22 C 6.652212 7.287966 1.372819 8.004471 8.553574 23 C 2.367706 2.385568 8.641802 1.386616 1.385726 24 C 7.909543 7.790339 1.469609 9.260107 9.158702 25 C 4.869183 4.321903 7.244857 5.535751 5.047168 26 C 9.121505 9.147956 2.509716 10.486491 10.513085 27 C 8.108206 7.569764 2.479889 9.408794 8.940738 28 C 10.316242 10.141195 3.778340 11.673584 11.519140 29 C 9.428489 8.737416 3.759324 10.711850 10.097794 30 C 10.459470 9.962870 4.270502 11.781601 11.336348 31 C 11.804500 11.180020 5.699214 13.112048 12.543595 32 H 2.736973 3.848286 4.306411 3.965264 4.814177 33 H 4.134945 4.488031 3.615475 5.466184 5.743745 34 H 2.891573 4.127241 4.770999 4.169227 5.121530 35 H 4.557232 3.838239 4.084466 5.576526 4.990230 36 H 3.362621 2.995282 5.340698 4.143348 3.838415 37 H 4.538670 4.624807 4.295104 5.499352 5.569757 38 H 4.017520 2.902533 4.920361 5.072807 4.221833 39 H 3.350973 1.084197 6.601782 3.866639 2.149056 40 H 2.152539 3.865868 8.646485 1.083404 3.410371 41 H 3.841622 2.165534 8.914844 3.399795 1.084097 42 H 3.660108 4.779579 7.088918 4.345534 5.339497 43 H 7.570506 8.327229 2.218992 8.912067 9.579574 44 H 5.756144 4.871245 7.950806 6.317543 5.501630 45 H 9.245008 9.540056 2.743319 10.612738 10.879538 46 H 7.344546 6.609268 2.665946 8.599966 7.968520 47 H 11.248109 11.171628 4.654597 12.614365 12.548418 48 H 9.768210 8.819715 4.627212 10.996550 10.146560 21 22 23 24 25 21 C 0.000000 22 C 6.865256 0.000000 23 C 5.034726 8.842583 0.000000 24 C 7.809121 2.537812 9.794803 0.000000 25 C 2.087982 7.656035 5.590008 7.937477 0.000000 26 C 8.860771 3.027212 11.096187 1.402476 9.062888 27 C 7.962820 3.773312 9.752019 1.402066 7.736005 28 C 9.896700 4.409836 12.199422 2.423938 9.885374 29 C 9.098609 4.955212 10.985481 2.424427 8.679823 30 C 10.009073 5.216342 12.154618 2.801108 9.715188 31 C 11.234946 6.621440 13.424481 4.229839 10.790943 32 H 4.930458 4.212422 4.835348 5.685507 6.023634 33 H 3.204780 3.814830 6.126660 4.638537 3.869428 34 H 2.645464 4.587841 5.111435 6.033990 4.133764 35 H 6.388407 4.860935 5.730765 4.884635 6.510084 36 H 6.128833 5.779426 4.318692 6.387914 6.558644 37 H 6.990779 4.636524 5.932871 5.352330 7.578338 38 H 3.678067 5.655435 5.122714 5.609149 3.143061 39 H 4.679289 7.269802 3.373140 7.411655 4.271977 40 H 4.998149 8.505625 2.161850 9.975860 6.281199 41 H 5.756823 9.426466 2.144064 9.831691 5.517000 42 H 1.081224 6.931501 5.128598 8.197605 3.147738 43 H 7.600856 1.080642 9.813786 2.947275 8.460689 44 H 3.133538 8.476605 6.177788 8.502722 1.081383 45 H 9.019908 2.731060 11.340673 2.164011 9.448946 46 H 7.349922 4.035884 8.845353 2.145650 7.016134 47 H 10.754609 5.071044 13.190557 3.407453 10.803590 48 H 9.419996 5.897016 11.138084 3.408121 8.773786 26 27 28 29 30 26 C 0.000000 27 C 2.413772 0.000000 28 C 1.384457 2.787961 0.000000 29 C 2.788297 1.385377 2.425942 0.000000 30 C 2.411093 2.410786 1.402127 1.401016 0.000000 31 C 3.716764 3.717685 2.451716 2.452250 1.428732 32 H 6.805409 6.136460 8.072383 7.514994 8.387786 33 H 5.721170 4.943182 6.820969 6.180784 7.023749 34 H 7.062422 6.491376 8.281303 7.798666 8.611579 35 H 6.220088 4.672737 7.159184 5.858352 7.008850 36 H 7.680602 6.353323 8.737972 7.592137 8.704222 37 H 6.509020 5.543874 7.605261 6.793744 7.734204 38 H 6.934188 5.260462 7.787506 6.336020 7.531441 39 H 8.798817 7.011732 9.684084 8.086883 9.371988 40 H 11.143402 10.233030 12.379468 11.563514 12.577310 41 H 11.211281 9.483327 12.144446 10.562422 11.853920 42 H 9.180871 8.512742 10.297463 9.704688 10.540715 43 H 2.920466 4.319104 4.255634 5.319284 5.297540 44 H 9.627277 8.151060 10.338008 8.973224 10.041805 45 H 1.085035 3.403462 2.130741 3.873233 3.388038 46 H 3.391985 1.084240 3.872113 2.148121 3.397788 47 H 2.146963 3.872698 1.084750 3.408232 2.158085 48 H 3.873149 2.148194 3.408398 1.084863 2.156988 31 32 33 34 35 31 C 0.000000 32 H 9.787874 0.000000 33 H 8.340721 3.261685 0.000000 34 H 9.972970 2.603431 1.780093 0.000000 35 H 8.250314 3.058827 4.249722 4.735823 0.000000 36 H 9.982637 2.499308 4.712294 4.526222 1.776514 37 H 9.042759 2.476837 4.853448 4.871893 1.774482 38 H 8.698411 4.031753 2.587828 3.459557 3.476069 39 H 10.520394 4.305931 4.524066 4.585530 3.527494 40 H 13.934510 4.492516 6.144161 4.648945 6.449266 41 H 12.998140 5.792937 6.597526 6.122595 5.550150 42 H 11.813023 4.889670 3.590239 2.545398 6.821049 43 H 6.631986 5.145961 4.653978 5.368183 5.918085 44 H 11.020492 6.955590 4.762971 5.185910 7.106155 45 H 4.580483 6.837657 5.916166 7.075253 6.687977 46 H 4.597411 5.567323 4.464007 5.990517 3.810922 47 H 2.673280 8.950926 7.705498 9.118043 8.180201 48 H 2.674338 8.044157 6.677705 8.327936 6.073469 36 37 38 39 40 36 H 0.000000 37 H 1.772962 0.000000 38 H 3.977613 4.811850 0.000000 39 H 3.144185 4.689835 2.417580 0.000000 40 H 4.950426 6.148152 6.050440 4.949951 0.000000 41 H 4.505400 6.273880 4.772519 2.500852 4.298297 42 H 6.392658 7.163953 4.507763 5.346217 4.632797 43 H 6.816134 5.598916 6.648851 8.330380 9.345136 44 H 7.242026 8.324879 3.667314 4.656184 7.097575 45 H 7.993909 6.725070 7.455572 9.303042 11.180614 46 H 5.518747 4.927151 4.357429 5.995019 9.476656 47 H 9.725359 8.521216 8.815197 10.741090 13.282310 48 H 7.835871 7.204135 6.428673 8.063146 11.906122 41 42 43 44 45 41 H 0.000000 42 H 6.217348 0.000000 43 H 10.471635 7.594910 0.000000 44 H 5.781584 4.164710 9.283347 0.000000 45 H 11.649422 9.217260 2.258754 10.095964 0.000000 46 H 8.464558 7.963855 4.788759 7.406197 4.295491 47 H 13.195446 11.108099 4.705833 11.263274 2.454271 48 H 10.506672 10.115540 6.341090 8.948152 4.958058 46 47 48 46 H 0.000000 47 H 4.956859 0.000000 48 H 2.481874 4.303406 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757967 0.0626059 0.0597064 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7272541712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000005 -0.000038 0.000032 Rot= 1.000000 -0.000030 -0.000003 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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1636 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2164. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681259 A.U. after 6 cycles NFock= 6 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 -0.000003108 0.000003307 -0.000004929 2 9 0.000000170 -0.000000786 -0.000004490 3 9 0.000005031 0.000001038 0.000002777 4 8 0.000010709 0.000001590 -0.000001108 5 7 0.000015779 0.000001259 0.000006690 6 7 0.000007947 0.000002989 -0.000008260 7 7 0.000000595 -0.000007881 -0.000007112 8 7 -0.000007283 -0.000000155 0.000002099 9 7 0.000005246 0.000004936 -0.000000849 10 6 -0.000005755 -0.000000920 0.000002191 11 6 -0.000001905 -0.000005493 -0.000001106 12 6 -0.000003332 0.000001900 0.000007124 13 6 0.000001060 0.000003161 -0.000009670 14 6 0.000001299 -0.000002388 -0.000006999 15 6 -0.000002604 -0.000006816 0.000013009 16 6 -0.000011295 -0.000004502 0.000009637 17 6 0.000000977 0.000000509 0.000002316 18 6 -0.000010838 0.000000374 -0.000003617 19 6 0.000014642 -0.000000099 0.000011176 20 6 -0.000003487 0.000001240 0.000002739 21 6 -0.000006882 -0.000003125 -0.000002077 22 6 0.000006150 -0.000005971 0.000000050 23 6 -0.000007052 0.000003310 -0.000013303 24 6 0.000003264 0.000001332 0.000002141 25 6 -0.000001685 0.000003336 0.000018689 26 6 0.000003710 -0.000002179 0.000003377 27 6 0.000000750 0.000003421 -0.000011822 28 6 0.000001042 -0.000002752 0.000006883 29 6 -0.000002933 0.000001387 -0.000001700 30 6 0.000003560 0.000004519 -0.000004563 31 6 -0.000012120 -0.000004970 0.000000672 32 1 0.000002041 0.000001145 -0.000002780 33 1 -0.000000371 -0.000002975 -0.000000644 34 1 0.000000809 -0.000000272 -0.000000108 35 1 0.000000003 0.000001747 -0.000001697 36 1 0.000001115 0.000002792 -0.000000707 37 1 -0.000001933 0.000002296 -0.000001619 38 1 -0.000005175 0.000003077 -0.000000907 39 1 0.000000073 0.000001654 0.000000588 40 1 -0.000002667 -0.000001648 -0.000001379 41 1 -0.000001243 0.000002556 -0.000000563 42 1 0.000002394 0.000000829 0.000002711 43 1 0.000000966 -0.000004149 -0.000001980 44 1 0.000001302 -0.000000810 0.000004003 45 1 0.000000287 -0.000000922 -0.000003414 46 1 0.000001632 0.000001353 0.000001026 47 1 0.000000353 -0.000000869 -0.000001117 48 1 -0.000001240 0.000002627 -0.000001381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018689 RMS 0.000004975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009734 RMS 0.000002384 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= -1.42D-08 DEPred=-1.24D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.76D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00080 0.00282 0.00366 0.00495 0.00711 Eigenvalues --- 0.00794 0.00980 0.01295 0.01427 0.01524 Eigenvalues --- 0.01799 0.01833 0.02002 0.02061 0.02073 Eigenvalues --- 0.02089 0.02135 0.02142 0.02175 0.02181 Eigenvalues --- 0.02182 0.02184 0.02211 0.02214 0.02217 Eigenvalues --- 0.02238 0.02247 0.02270 0.02277 0.02287 Eigenvalues --- 0.02428 0.02474 0.02519 0.02869 0.03023 Eigenvalues --- 0.03884 0.04847 0.04951 0.05408 0.05622 Eigenvalues --- 0.05654 0.05707 0.05954 0.06091 0.06471 Eigenvalues --- 0.06837 0.08130 0.08652 0.09387 0.12798 Eigenvalues --- 0.14622 0.15582 0.15958 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16065 0.16120 0.16328 0.16610 0.17089 Eigenvalues --- 0.17926 0.19008 0.20413 0.21986 0.22287 Eigenvalues --- 0.22715 0.22920 0.23498 0.24027 0.24244 Eigenvalues --- 0.24492 0.24727 0.24886 0.24983 0.25019 Eigenvalues --- 0.25203 0.25527 0.25862 0.26031 0.26896 Eigenvalues --- 0.27132 0.27875 0.28807 0.29488 0.30684 Eigenvalues --- 0.31954 0.33109 0.33532 0.34439 0.34485 Eigenvalues --- 0.34493 0.34615 0.34792 0.35122 0.35268 Eigenvalues --- 0.35400 0.35407 0.35475 0.35500 0.35536 Eigenvalues --- 0.35596 0.35630 0.35813 0.35923 0.36021 Eigenvalues --- 0.36827 0.41580 0.41769 0.42452 0.42820 Eigenvalues --- 0.43014 0.44002 0.45083 0.45529 0.46430 Eigenvalues --- 0.46770 0.46936 0.47533 0.47636 0.47775 Eigenvalues --- 0.48682 0.48807 0.49196 0.50564 0.52691 Eigenvalues --- 0.53330 0.54234 0.56442 0.57304 0.61982 Eigenvalues --- 0.63421 0.67190 1.28002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.84436768D-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: 1.55768 -0.55768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041357 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30310 -0.00000 -0.00004 -0.00001 -0.00005 3.30306 R2 3.23394 0.00000 0.00001 0.00000 0.00001 3.23395 R3 2.55333 -0.00000 -0.00001 -0.00001 -0.00001 2.55332 R4 2.52951 -0.00001 0.00001 -0.00001 0.00000 2.52951 R5 2.65220 0.00001 0.00001 0.00001 0.00002 2.65222 R6 1.84520 0.00000 0.00001 0.00000 0.00001 1.84521 R7 2.54984 -0.00000 0.00002 -0.00000 0.00001 2.54985 R8 2.73568 -0.00000 0.00000 -0.00001 -0.00001 2.73568 R9 2.53483 0.00001 -0.00001 0.00001 -0.00000 2.53483 R10 2.45220 0.00001 0.00000 0.00001 0.00001 2.45221 R11 2.60050 -0.00000 -0.00001 -0.00000 -0.00001 2.60049 R12 2.49993 0.00001 0.00000 0.00000 0.00001 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 -0.00001 -0.00000 -0.00001 2.55552 R15 2.19669 0.00001 -0.00000 0.00000 -0.00000 2.19668 R16 2.94811 0.00000 -0.00002 0.00000 -0.00001 2.94810 R17 2.92102 0.00000 0.00001 0.00000 0.00001 2.92103 R18 2.89771 0.00000 0.00001 0.00000 0.00001 2.89772 R19 2.89046 0.00000 0.00001 0.00000 0.00001 2.89047 R20 2.84292 0.00000 0.00001 0.00000 0.00001 2.84293 R21 2.06845 -0.00000 -0.00000 -0.00000 -0.00000 2.06845 R22 2.06572 -0.00000 0.00000 -0.00000 -0.00000 2.06572 R23 2.05986 -0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63598 0.00001 0.00002 0.00001 0.00002 2.63600 R25 2.63847 -0.00000 -0.00001 -0.00000 -0.00001 2.63845 R26 2.06158 0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61638 -0.00001 -0.00000 -0.00001 -0.00001 2.61636 R30 2.62862 0.00000 0.00001 0.00000 0.00001 2.62863 R31 2.04883 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59425 0.00000 0.00001 0.00000 0.00001 2.59426 R33 2.77716 0.00000 0.00001 0.00001 0.00002 2.77717 R34 2.62033 0.00001 0.00000 0.00001 0.00001 2.62034 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61864 -0.00000 -0.00001 -0.00000 -0.00001 2.61863 R37 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R38 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R39 2.04212 0.00000 -0.00000 0.00000 -0.00000 2.04212 R40 2.65030 0.00000 0.00000 0.00000 0.00001 2.65030 R41 2.64952 0.00001 0.00000 0.00001 0.00001 2.64953 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61625 -0.00000 -0.00001 -0.00000 -0.00001 2.61623 R44 2.05042 -0.00000 0.00000 -0.00000 0.00000 2.05042 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04892 -0.00000 -0.00000 -0.00000 -0.00001 2.04891 R47 2.64964 0.00001 0.00000 0.00001 0.00001 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64754 0.00000 -0.00001 0.00000 -0.00000 2.64753 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69991 -0.00001 0.00000 -0.00001 -0.00001 2.69991 A1 1.56302 -0.00000 0.00001 0.00000 0.00001 1.56303 A2 1.87068 -0.00000 -0.00001 -0.00001 -0.00002 1.87066 A3 2.09720 0.00000 -0.00001 0.00000 -0.00001 2.09719 A4 1.91056 0.00000 -0.00000 0.00001 0.00000 1.91056 A5 2.27462 -0.00000 0.00001 -0.00001 -0.00001 2.27461 A6 1.95650 -0.00000 0.00000 -0.00001 -0.00000 1.95650 A7 1.79295 -0.00001 -0.00000 -0.00002 -0.00002 1.79293 A8 1.79092 -0.00001 0.00001 -0.00002 -0.00000 1.79092 A9 1.87365 -0.00000 -0.00001 0.00000 -0.00001 1.87364 A10 1.90500 -0.00000 -0.00001 -0.00001 -0.00002 1.90498 A11 1.93209 0.00000 -0.00001 0.00002 0.00001 1.93210 A12 1.91957 -0.00000 0.00001 -0.00000 0.00001 1.91958 A13 1.90768 -0.00000 0.00002 -0.00001 0.00001 1.90769 A14 1.92520 0.00000 -0.00001 0.00000 -0.00001 1.92519 A15 1.94055 0.00000 -0.00001 0.00000 -0.00001 1.94054 A16 1.96870 0.00000 0.00001 -0.00000 0.00001 1.96871 A17 1.85561 -0.00000 0.00001 -0.00001 0.00000 1.85561 A18 1.91960 -0.00000 0.00001 -0.00000 0.00001 1.91962 A19 1.90241 0.00000 -0.00001 0.00000 -0.00000 1.90240 A20 1.87368 0.00000 -0.00002 0.00000 -0.00002 1.87366 A21 1.94445 -0.00000 0.00002 -0.00002 -0.00001 1.94444 A22 1.89387 0.00000 -0.00001 0.00002 0.00001 1.89388 A23 1.87786 -0.00000 -0.00001 -0.00000 -0.00001 1.87785 A24 1.89472 -0.00000 0.00000 -0.00001 -0.00001 1.89471 A25 1.94534 0.00000 -0.00001 0.00001 0.00001 1.94535 A26 1.90675 -0.00000 0.00000 0.00001 0.00001 1.90675 A27 2.14778 -0.00000 -0.00002 -0.00001 -0.00003 2.14775 A28 2.10564 0.00000 0.00001 0.00001 0.00002 2.10566 A29 2.02975 0.00000 0.00001 0.00000 0.00001 2.02976 A30 1.92302 0.00000 -0.00001 0.00000 -0.00001 1.92302 A31 1.93083 -0.00000 -0.00001 -0.00000 -0.00001 1.93082 A32 1.92061 -0.00000 0.00001 -0.00001 -0.00000 1.92061 A33 1.90006 0.00000 -0.00000 0.00000 0.00000 1.90006 A34 1.89683 0.00000 0.00001 0.00001 0.00002 1.89684 A35 1.89179 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98245 0.00000 0.00000 0.00000 0.00001 1.98246 A37 2.10988 0.00000 -0.00001 0.00001 0.00000 2.10988 A38 2.19058 -0.00001 0.00001 -0.00002 -0.00001 2.19057 A39 2.08241 -0.00000 0.00001 -0.00001 -0.00000 2.08241 A40 2.04258 0.00000 0.00000 0.00001 0.00001 2.04260 A41 2.15820 -0.00000 -0.00001 -0.00000 -0.00001 2.15818 A42 2.13382 0.00000 -0.00000 0.00000 -0.00000 2.13382 A43 2.05496 -0.00000 -0.00001 0.00000 -0.00001 2.05496 A44 2.09437 0.00000 0.00001 -0.00000 0.00001 2.09438 A45 2.00051 0.00000 -0.00000 0.00000 0.00000 2.00051 A46 2.07607 0.00000 -0.00000 0.00001 0.00000 2.07607 A47 2.20661 -0.00001 0.00000 -0.00001 -0.00001 2.20660 A48 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 A49 2.11093 0.00000 -0.00000 0.00001 0.00001 2.11094 A50 2.12341 -0.00000 0.00000 -0.00002 -0.00001 2.12340 A51 2.06713 -0.00000 -0.00000 -0.00000 -0.00001 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92751 0.00000 -0.00001 0.00001 0.00000 1.92751 A55 2.14395 -0.00000 0.00003 -0.00000 0.00003 2.14398 A56 2.21170 -0.00000 -0.00003 -0.00001 -0.00003 2.21167 A57 1.92227 -0.00000 -0.00001 -0.00000 -0.00001 1.92225 A58 2.10758 0.00000 0.00001 -0.00000 0.00000 2.10758 A59 2.25333 0.00000 0.00001 0.00000 0.00001 2.25334 A60 2.06920 -0.00000 -0.00001 -0.00001 -0.00001 2.06919 A61 2.08536 0.00000 -0.00000 0.00001 0.00001 2.08536 A62 2.12862 0.00000 0.00001 0.00000 0.00001 2.12863 A63 2.12575 -0.00000 0.00001 -0.00001 0.00000 2.12575 A64 2.08429 0.00000 -0.00000 0.00000 0.00000 2.08429 A65 2.07315 0.00000 -0.00001 0.00000 -0.00000 2.07315 A66 2.00279 0.00001 -0.00001 0.00002 0.00002 2.00281 A67 2.12284 -0.00001 0.00000 -0.00002 -0.00002 2.12282 A68 2.15754 -0.00000 0.00001 -0.00000 0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.10084 0.00000 0.00001 0.00000 0.00001 2.10086 A71 2.07295 0.00000 -0.00001 0.00000 -0.00001 2.07293 A72 2.10944 -0.00000 -0.00000 -0.00000 -0.00000 2.10944 A73 2.07261 0.00000 0.00000 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D7 1.39893 -0.00000 0.00005 -0.00018 -0.00013 1.39880 D8 3.10357 0.00000 -0.00012 0.00006 -0.00006 3.10351 D9 0.00084 0.00000 -0.00002 0.00017 0.00015 0.00099 D10 -0.98970 0.00000 -0.00008 0.00016 0.00007 -0.98962 D11 1.09525 0.00000 -0.00008 0.00014 0.00006 1.09531 D12 -3.12686 0.00000 -0.00008 0.00016 0.00008 -3.12678 D13 2.10383 -0.00000 -0.00022 0.00003 -0.00019 2.10364 D14 -2.09442 -0.00000 -0.00021 0.00002 -0.00020 -2.09461 D15 -0.03334 -0.00000 -0.00021 0.00003 -0.00018 -0.03352 D16 -0.00611 -0.00000 -0.00001 -0.00009 -0.00010 -0.00621 D17 -3.14057 -0.00000 0.00005 -0.00006 -0.00001 -3.14057 D18 -3.10362 0.00000 0.00011 0.00003 0.00014 -3.10348 D19 0.04511 0.00000 0.00018 0.00006 0.00023 0.04534 D20 -0.00669 0.00000 -0.00002 0.00009 0.00007 -0.00662 D21 -3.12327 0.00000 -0.00001 0.00003 0.00002 -3.12326 D22 0.00318 0.00000 -0.00001 0.00005 0.00004 0.00322 D23 -3.13436 -0.00000 -0.00003 -0.00003 -0.00006 -3.13442 D24 0.00472 -0.00000 0.00004 -0.00020 -0.00016 0.00457 D25 3.14120 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1.13632 0.00000 -0.00002 0.00008 0.00007 1.13639 D44 -0.96459 -0.00000 -0.00002 0.00007 0.00006 -0.96453 D45 -0.95693 0.00000 0.00001 0.00008 0.00009 -0.95684 D46 -3.04136 -0.00000 0.00001 0.00007 0.00009 -3.04128 D47 1.14091 -0.00000 0.00001 0.00006 0.00008 1.14098 D48 -3.09038 0.00000 0.00001 0.00006 0.00006 -3.09032 D49 0.05657 0.00000 -0.00004 0.00007 0.00003 0.05660 D50 1.13254 0.00000 0.00001 0.00005 0.00006 1.13260 D51 -2.00370 0.00000 -0.00003 0.00006 0.00003 -2.00367 D52 -0.98007 0.00000 -0.00001 0.00006 0.00004 -0.98003 D53 2.16688 0.00000 -0.00006 0.00007 0.00001 2.16689 D54 1.12553 0.00000 0.00004 0.00008 0.00012 1.12565 D55 -0.97635 0.00000 0.00005 0.00008 0.00013 -0.97622 D56 -3.06635 0.00000 0.00005 0.00008 0.00013 -3.06622 D57 -1.06788 0.00000 0.00002 0.00008 0.00010 -1.06778 D58 3.11343 0.00000 0.00004 0.00008 0.00011 3.11354 D59 1.02343 0.00000 0.00003 0.00008 0.00012 1.02354 D60 -3.11768 -0.00000 0.00005 0.00007 0.00012 -3.11756 D61 1.06363 -0.00000 0.00006 0.00007 0.00013 1.06376 D62 -1.02637 0.00000 0.00006 0.00008 0.00013 -1.02624 D63 1.92746 -0.00000 0.00014 -0.00014 -0.00000 1.92746 D64 -1.24085 -0.00000 0.00012 -0.00007 0.00006 -1.24079 D65 -2.17843 -0.00000 0.00014 -0.00013 0.00001 -2.17842 D66 0.93645 -0.00000 0.00013 -0.00006 0.00007 0.93651 D67 -0.11086 -0.00000 0.00013 -0.00013 0.00000 -0.11086 D68 3.00402 0.00000 0.00012 -0.00005 0.00006 3.00408 D69 -0.00022 -0.00000 -0.00002 -0.00001 -0.00003 -0.00025 D70 -3.14119 -0.00000 -0.00004 0.00000 -0.00004 -3.14123 D71 3.13623 -0.00000 0.00002 -0.00002 0.00000 3.13623 D72 -0.00474 -0.00000 0.00000 -0.00001 -0.00000 -0.00474 D73 3.14038 0.00000 0.00003 -0.00000 0.00003 3.14041 D74 0.00735 0.00000 0.00004 -0.00000 0.00004 0.00739 D75 0.00380 0.00000 -0.00001 0.00001 0.00000 0.00380 D76 -3.12923 0.00000 -0.00000 0.00001 0.00001 -3.12922 D77 -3.13882 -0.00000 -0.00002 0.00001 -0.00001 -3.13882 D78 0.00289 -0.00000 -0.00002 0.00001 -0.00001 0.00288 D79 0.00216 -0.00000 0.00000 -0.00000 0.00000 0.00216 D80 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D81 -0.00042 -0.00000 0.00001 -0.00001 0.00000 -0.00041 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13243 -0.00000 0.00000 -0.00001 -0.00000 3.13242 D84 -0.00816 -0.00000 -0.00001 0.00000 -0.00000 -0.00817 D85 0.00181 -0.00000 0.00004 -0.00016 -0.00013 0.00168 D86 -3.13545 -0.00000 -0.00007 -0.00006 -0.00013 -3.13558 D87 3.13900 -0.00000 0.00006 -0.00008 -0.00003 3.13898 D88 0.00174 -0.00000 -0.00005 0.00002 -0.00003 0.00171 D89 -3.04665 -0.00000 -0.00068 -0.00005 -0.00073 -3.04738 D90 0.09554 -0.00000 -0.00067 -0.00006 -0.00073 0.09481 D91 0.09952 -0.00000 -0.00070 -0.00013 -0.00084 0.09868 D92 -3.04148 -0.00000 -0.00069 -0.00015 -0.00084 -3.04232 D93 3.14159 -0.00000 0.00001 -0.00001 -0.00000 3.14159 D94 0.00157 0.00000 -0.00000 0.00001 0.00000 0.00158 D95 -0.00012 -0.00000 0.00001 -0.00000 0.00001 -0.00012 D96 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D97 3.14078 0.00000 -0.00001 0.00001 -0.00000 3.14078 D98 -0.00241 0.00000 -0.00001 -0.00000 -0.00001 -0.00242 D99 -0.00180 0.00000 -0.00000 0.00000 0.00000 -0.00180 D100 3.13820 -0.00000 0.00000 -0.00001 -0.00001 3.13819 D101 -3.13661 -0.00000 -0.00003 -0.00001 -0.00004 -3.13666 D102 0.01235 -0.00000 -0.00007 -0.00002 -0.00010 0.01226 D103 0.00439 0.00000 -0.00004 -0.00000 -0.00004 0.00434 D104 -3.12983 -0.00000 -0.00009 -0.00001 -0.00010 -3.12993 D105 3.13749 0.00000 0.00002 0.00001 0.00004 3.13752 D106 -0.00211 0.00000 0.00002 0.00001 0.00003 -0.00208 D107 -0.00353 -0.00000 0.00003 0.00000 0.00003 -0.00349 D108 3.14006 -0.00000 0.00003 0.00000 0.00003 3.14009 D109 -0.00226 -0.00000 0.00002 0.00000 0.00002 -0.00224 D110 -3.14034 -0.00000 -0.00001 -0.00000 -0.00001 -3.14035 D111 3.13207 0.00000 0.00007 0.00001 0.00007 3.13215 D112 -0.00601 0.00000 0.00004 0.00001 0.00005 -0.00597 D113 0.00056 0.00000 -0.00001 -0.00000 -0.00001 0.00055 D114 -3.13983 -0.00000 -0.00001 -0.00000 -0.00001 -3.13984 D115 3.14013 0.00000 -0.00000 -0.00000 -0.00001 3.14012 D116 -0.00026 -0.00000 -0.00001 -0.00000 -0.00001 -0.00027 D117 -0.00079 0.00000 0.00001 0.00000 0.00001 -0.00078 D118 -3.14099 0.00000 -0.00001 0.00000 -0.00001 -3.14100 D119 3.13731 0.00000 0.00003 0.00000 0.00004 3.13735 D120 -0.00289 0.00000 0.00002 0.00000 0.00002 -0.00287 D121 0.00163 -0.00000 -0.00001 0.00000 -0.00001 0.00162 D122 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14116 0.00000 -0.00001 0.00000 -0.00001 -3.14117 D124 -0.00096 -0.00000 0.00001 -0.00000 0.00001 -0.00095 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002593 0.000006 NO RMS Displacement 0.000414 0.000004 NO Predicted change in Energy=-6.629605D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747115 -1.709827 2.571259 2 9 0 -3.564251 -1.101501 1.742778 3 9 0 -7.000846 -1.092190 -1.427398 4 8 0 -0.861685 0.272978 -1.259968 5 7 0 -2.119846 2.033889 0.719562 6 7 0 1.546466 -1.026261 0.237169 7 7 0 -1.816146 2.732528 -0.394143 8 7 0 -3.498264 3.733328 0.722034 9 7 0 8.637786 0.956513 -1.671199 10 6 0 -1.551102 -0.215072 -0.139117 11 6 0 -0.886791 -1.568170 0.262904 12 6 0 -1.421469 0.801469 1.018104 13 6 0 -3.028218 -0.455207 -0.473494 14 6 0 -0.802974 -2.519342 -0.932014 15 6 0 0.476044 -1.389503 0.874476 16 6 0 -3.962143 -0.883162 0.470127 17 6 0 -3.505970 -0.255474 -1.770127 18 6 0 2.646791 -0.972396 1.061842 19 6 0 -5.298158 -1.104183 0.181839 20 6 0 -4.838325 -0.464398 -2.110854 21 6 0 -3.124889 2.641086 1.368007 22 6 0 2.399000 -1.311068 2.368954 23 6 0 -5.713868 -0.885630 -1.122823 24 6 0 3.941096 -0.567649 0.495511 25 6 0 -2.672519 3.739837 -0.348890 26 6 0 5.121234 -0.598962 1.252637 27 6 0 4.005233 -0.136687 -0.837141 28 6 0 6.329327 -0.207739 0.701129 29 6 0 5.208677 0.256177 -1.399853 30 6 0 6.380075 0.223771 -0.631988 31 6 0 7.624801 0.627705 -1.205364 32 1 0 -1.531998 -2.012393 1.027409 33 1 0 -0.362355 1.029318 1.164036 34 1 0 -1.834826 0.404871 1.945477 35 1 0 -0.143932 -2.105798 -1.696733 36 1 0 -1.792817 -2.679040 -1.367231 37 1 0 -0.406056 -3.486743 -0.613638 38 1 0 -1.052160 1.228639 -1.322175 39 1 0 -2.797344 0.065949 -2.525123 40 1 0 -5.986640 -1.434821 0.950238 41 1 0 -5.197352 -0.306399 -3.121498 42 1 0 -3.539883 2.262787 2.291974 43 1 0 3.081830 -1.343501 3.205898 44 1 0 -2.692276 4.502246 -1.115526 45 1 0 5.103070 -0.938289 2.283088 46 1 0 3.092819 -0.114021 -1.422424 47 1 0 7.236975 -0.236573 1.294450 48 1 0 5.248358 0.589726 -2.431406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432191 0.000000 3 F 8.740803 4.675498 0.000000 4 O 4.604135 4.267264 6.291344 0.000000 5 N 5.065931 3.600548 6.181097 2.932971 0.000000 6 N 2.560117 5.328409 8.708137 3.119075 4.799902 7 N 5.924394 4.724625 6.525120 2.776696 1.349322 8 N 7.146385 4.941846 6.338277 4.780576 2.188181 9 N 9.347219 12.836681 15.774138 9.532905 11.072630 10 C 3.855157 2.894832 5.668219 1.403494 2.473586 11 C 2.831646 3.094608 6.361237 2.389477 3.834553 12 C 3.663558 2.956004 6.379331 2.404637 1.447659 13 C 5.009764 2.369997 4.134906 2.417160 2.905878 14 C 3.915484 4.097491 6.379324 2.812126 5.019340 15 C 1.747902 4.142568 7.828850 3.018147 4.299099 16 C 5.222570 1.351159 3.588594 3.733996 3.459113 17 C 6.249121 3.613815 3.609946 2.744407 3.655281 18 C 2.535925 6.249591 9.964314 4.387615 5.645860 19 C 6.528511 2.333017 2.342847 4.863916 4.498701 20 C 7.393944 4.108484 2.353238 4.132964 4.652184 21 C 5.947325 3.786879 6.064212 4.199558 1.341373 22 C 1.711333 5.999698 10.139886 5.129361 5.859113 23 C 7.487981 3.588750 1.338560 4.990477 4.983470 24 C 3.976784 7.626985 11.121996 5.182187 6.599486 25 C 7.065409 5.348721 6.576175 4.016005 2.087414 26 C 4.701670 8.713807 12.424600 6.547426 7.723297 27 C 4.970643 8.055057 11.063235 4.902397 6.682164 28 C 6.075751 9.988330 13.527986 7.469113 8.741497 29 C 6.288119 9.417202 12.283782 6.071997 7.833226 30 C 6.762383 10.309485 13.468982 7.269104 8.794992 31 C 8.187154 11.699426 14.728098 8.494072 10.031991 32 H 2.769364 2.339130 6.064746 3.302171 4.100333 33 H 3.273242 3.889404 7.435447 2.587891 2.072557 34 H 3.395581 2.302424 6.348640 3.352503 2.058592 35 H 4.377958 4.953527 6.936657 2.522798 5.184567 36 H 4.785638 3.911363 5.444747 3.097244 5.164625 37 H 3.825023 4.606112 7.063098 3.841984 5.932275 38 H 5.199116 4.597183 6.386249 0.976442 2.440712 39 H 6.456755 4.490664 4.496189 2.321692 3.854837 40 H 6.931580 2.570446 2.607520 5.836673 5.199736 41 H 8.349478 5.192339 2.596157 4.753839 5.449930 42 H 5.851326 3.408907 6.088338 4.873231 2.131050 43 H 2.447010 6.809529 11.099142 6.173191 6.681771 44 H 8.000728 6.350766 7.068150 4.610709 3.128580 45 H 4.433131 8.685679 12.660812 7.042635 7.965486 46 H 4.898819 7.437083 10.140952 3.976714 6.031044 47 H 6.776356 10.845072 14.520884 8.507231 9.645496 48 H 7.111666 9.896774 12.404832 6.229383 8.142766 6 7 8 9 10 6 N 0.000000 7 N 5.082737 0.000000 8 N 6.952559 2.253213 0.000000 9 N 7.606582 10.680347 12.677617 0.000000 10 C 3.224057 2.970460 4.485853 10.369828 0.000000 11 C 2.493003 4.448755 5.927603 10.041531 1.560066 12 C 3.571988 2.424707 3.605070 10.413694 1.545743 13 C 4.664641 3.411315 4.381102 11.811990 1.533409 14 C 3.019296 5.375683 7.006878 10.087414 2.549126 15 C 1.297654 4.884124 6.485503 8.865568 2.552642 16 C 5.515388 4.292491 4.646570 12.912315 2.575002 17 C 5.490943 3.698242 4.703346 12.204488 2.546239 18 C 1.376119 5.980315 7.747323 6.861649 4.431496 19 C 6.845290 5.213109 5.189695 14.208827 3.864448 20 C 6.826013 4.722393 5.238503 13.557944 3.841320 21 C 6.045642 2.196893 1.322756 12.265198 3.592474 22 C 2.313533 6.461643 7.933221 7.770921 4.805719 23 C 7.387950 5.367893 5.444922 14.479786 4.329659 24 C 2.451799 6.695408 8.596149 5.392273 5.539973 25 C 6.392103 1.322910 1.352322 11.722559 4.116173 26 C 3.740686 7.870067 9.661574 4.830575 6.826743 27 C 2.826840 6.505160 8.585483 4.832317 5.600558 28 C 4.874526 8.728891 10.588390 3.508903 7.925102 29 C 4.211447 7.516111 9.612690 3.510397 6.892471 30 C 5.067721 8.574875 10.570333 2.591164 7.958585 31 C 6.462404 9.706691 11.708216 1.162435 9.276010 32 H 3.327743 4.961434 6.080523 10.932584 2.142781 33 H 2.954333 2.728068 4.164248 9.436440 2.158665 34 H 4.049640 3.300327 3.916946 11.093252 2.193253 35 H 2.786184 5.282277 7.155234 9.300375 2.825092 36 H 4.056671 5.498410 6.956438 11.050209 2.763661 37 H 3.254256 6.380899 7.967132 10.131734 3.498590 38 H 3.777431 1.925254 4.054094 9.700048 1.932064 39 H 5.262306 3.551685 4.948230 11.501499 2.706495 40 H 7.577801 6.047080 5.740545 15.048729 4.727418 41 H 7.568218 5.301519 5.829154 13.968155 4.711483 42 H 6.396171 3.226011 2.151496 12.872790 4.000655 43 H 3.357281 7.318777 8.674181 7.742402 5.824650 44 H 7.096556 2.102355 2.148832 11.884919 4.950630 45 H 4.104017 8.277561 9.911803 5.632129 7.118154 46 H 2.444922 5.766987 7.927368 5.652840 4.819034 47 H 5.841519 9.676048 11.460066 3.490100 8.904262 48 H 4.841149 7.658281 9.814775 3.492946 7.220453 11 12 13 14 15 11 C 0.000000 12 C 2.543894 0.000000 13 C 2.523228 2.527003 0.000000 14 C 1.529570 3.900421 3.069626 0.000000 15 C 1.504413 2.901989 3.869080 2.485121 0.000000 16 C 3.157525 3.097302 1.394912 3.824059 4.485240 17 C 3.566018 3.638201 1.396208 3.624047 4.912879 18 C 3.671437 4.438384 5.901735 4.274270 2.218385 19 C 4.436441 4.399950 2.450154 4.842522 5.822590 20 C 4.740006 4.802884 2.440803 4.679371 6.165267 21 C 4.893687 2.531454 3.603818 6.108306 5.427333 22 C 3.911262 4.569857 6.186009 4.754888 2.436674 23 C 5.068212 5.084738 2.796356 5.179025 6.523657 24 C 4.935954 5.559199 7.037255 5.324766 3.581291 25 C 5.633654 3.473875 4.211940 6.558395 6.141677 26 C 6.165655 6.695012 8.331493 6.599758 4.727130 27 C 5.214513 5.811297 7.050045 5.367020 4.117567 28 C 7.356302 7.822648 9.434227 7.673356 5.973906 29 C 6.576301 7.078327 8.319294 6.637947 5.502605 30 C 7.537853 7.995038 9.434093 7.694861 6.303148 31 C 8.912064 9.317136 10.732901 9.000335 7.713598 32 H 1.094574 2.816047 2.629869 2.151235 2.107987 33 H 2.798931 1.093130 3.462967 4.144944 2.576325 34 H 2.760926 1.090033 2.831137 4.230330 3.115596 35 H 2.163576 4.177876 3.541168 1.090940 2.740176 36 H 2.170772 4.235760 2.696370 1.093026 3.440331 37 H 2.163413 4.699193 4.010684 1.093057 2.718639 38 H 3.219001 2.407441 2.731374 3.776464 3.743708 39 H 3.754152 3.871496 2.129340 3.633075 4.938692 40 H 5.147686 5.083933 3.426210 5.620449 6.463287 41 H 5.623805 5.711477 3.426253 5.385305 7.023413 42 H 5.082544 2.871562 3.911151 6.383849 5.610364 43 H 4.945872 5.446747 7.187467 5.796260 3.496823 44 H 6.481497 4.456802 5.010131 7.273640 6.979331 45 H 6.352663 6.869975 8.599416 6.907819 4.857690 46 H 4.559844 5.212782 6.203545 4.604702 3.708115 47 H 8.296554 8.724824 10.418619 8.649217 6.871377 48 H 7.039594 7.512027 8.568957 6.966571 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.370827 0.000000 18 C 6.635970 6.811057 0.000000 19 C 1.384520 2.782520 7.994622 0.000000 20 C 2.757629 1.391011 8.145613 2.424296 0.000000 21 C 3.731957 4.287559 6.816398 4.489669 4.968134 22 C 6.652277 7.288000 1.372822 8.004531 8.553619 23 C 2.367708 2.385563 8.641812 1.386624 1.385719 24 C 7.909574 7.790337 1.469617 9.260133 9.158713 25 C 4.868884 4.321697 7.245023 5.535357 5.046862 26 C 9.121449 9.147882 2.509726 10.486448 10.513039 27 C 8.108345 7.569858 2.479901 9.408903 8.940820 28 C 10.316197 10.141127 3.778345 11.673546 11.519096 29 C 9.428619 8.737504 3.759334 10.711952 10.097871 30 C 10.459514 9.962877 4.270513 11.781634 11.336363 31 C 11.804544 11.180028 5.699222 13.112080 12.543608 32 H 2.737029 3.848316 4.306397 3.965324 4.814226 33 H 4.134919 4.488019 3.615559 5.466139 5.743726 34 H 2.891568 4.127286 4.771013 4.169212 5.121567 35 H 4.557286 3.838279 4.084418 5.576586 4.990292 36 H 3.362593 2.995144 5.340706 4.143332 3.838324 37 H 4.538605 4.624720 4.295235 5.499276 5.569671 38 H 4.017467 2.902487 4.920400 5.072732 4.221780 39 H 3.350983 1.084197 6.601748 3.866642 2.149067 40 H 2.152539 3.865872 8.646527 1.083405 3.410371 41 H 3.841636 2.165542 8.914845 3.399803 1.084097 42 H 3.659839 4.779482 7.089046 4.345191 5.339324 43 H 7.570595 8.327289 2.218999 8.912149 9.579641 44 H 5.755821 4.870985 7.950992 6.317106 5.501250 45 H 9.244887 9.539934 2.743339 10.612648 10.879458 46 H 7.344781 6.609457 2.665957 8.600149 7.968672 47 H 11.248014 11.171520 4.654603 12.614285 12.548341 48 H 9.768399 8.819859 4.627219 10.996698 10.146679 21 22 23 24 25 21 C 0.000000 22 C 6.865477 0.000000 23 C 5.034359 8.842632 0.000000 24 C 7.809313 2.537818 9.794817 0.000000 25 C 2.087972 7.656280 5.589608 7.937716 0.000000 26 C 8.860574 3.027180 11.096145 1.402479 9.062706 27 C 7.963501 3.773353 9.752101 1.402071 7.736808 28 C 9.896603 4.409813 12.199381 2.423936 9.885298 29 C 9.099295 4.955244 10.985557 2.424429 8.680648 30 C 10.009383 5.216353 12.154635 2.801110 9.715571 31 C 11.235292 6.621448 13.424496 4.229838 10.791372 32 H 4.930332 4.212404 4.835404 5.685504 6.023548 33 H 3.204839 3.815012 6.126617 4.638633 3.869459 34 H 2.645447 4.587926 5.111441 6.034025 4.133745 35 H 6.388400 4.860855 5.730827 4.884597 6.510137 36 H 6.128595 5.779425 4.318645 6.387921 6.558419 37 H 6.990655 4.636567 5.932785 5.352480 7.578285 38 H 3.678083 5.655533 5.122635 5.609210 3.143081 39 H 4.679217 7.269811 3.373138 7.411629 4.271887 40 H 4.997716 8.505706 2.161851 9.975906 6.280781 41 H 5.756598 9.426505 2.144061 9.831695 5.516717 42 H 1.081224 6.931717 5.128312 8.197785 3.147723 43 H 7.601194 1.080641 9.813857 2.947284 8.461051 44 H 3.133530 8.476869 6.177320 8.502993 1.081383 45 H 9.019346 2.730994 11.340597 2.164021 9.448383 46 H 7.350987 4.035945 8.845500 2.145653 7.017393 47 H 10.754281 5.071005 13.190482 3.407453 10.803261 48 H 9.420981 5.897060 11.138199 3.408122 8.774984 26 27 28 29 30 26 C 0.000000 27 C 2.413778 0.000000 28 C 1.384451 2.787962 0.000000 29 C 2.788299 1.385375 2.425943 0.000000 30 C 2.411095 2.410786 1.402133 1.401014 0.000000 31 C 3.716763 3.717681 2.451720 2.452246 1.428729 32 H 6.805440 6.136428 8.072402 7.514966 8.387784 33 H 5.720918 4.943694 6.820793 6.181236 7.023886 34 H 7.062186 6.491728 8.281128 7.798992 8.611662 35 H 6.220234 4.672459 7.159292 5.858113 7.008797 36 H 7.680790 6.353105 8.738116 7.591936 8.704198 37 H 6.509470 5.543672 7.605647 6.793586 7.734328 38 H 6.934016 5.260856 7.787381 6.336387 7.531550 39 H 8.798719 7.011805 9.683994 8.086952 9.371974 40 H 11.143383 10.233153 12.379453 11.563630 12.577361 41 H 11.211239 9.483389 12.144404 10.562481 11.853926 42 H 9.180674 8.513378 10.297359 9.705327 10.541001 43 H 2.920400 4.319171 4.255592 5.319341 5.297559 44 H 9.627121 8.151922 10.337965 8.974130 10.042246 45 H 1.085035 3.403474 2.130729 3.873236 3.388036 46 H 3.391989 1.084238 3.872112 2.148119 3.397786 47 H 2.146959 3.872700 1.084751 3.408234 2.158091 48 H 3.873153 2.148190 3.408405 1.084865 2.156992 31 32 33 34 35 31 C 0.000000 32 H 9.787868 0.000000 33 H 8.340864 3.261707 0.000000 34 H 9.973063 2.603405 1.780099 0.000000 35 H 8.250254 3.058824 4.249784 4.735850 0.000000 36 H 9.982599 2.499349 4.712265 4.526179 1.776514 37 H 9.042869 2.476790 4.853539 4.871869 1.774490 38 H 8.698530 4.031758 2.587819 3.459582 3.476153 39 H 10.520382 4.305936 4.524062 4.585582 3.527508 40 H 13.934560 4.492592 6.144124 4.648928 6.449334 41 H 12.998143 5.792984 6.597510 6.122640 5.550211 42 H 11.813341 4.889569 3.590316 2.545414 6.821056 43 H 6.632003 5.145935 4.654233 5.368331 5.917976 44 H 11.020990 6.955497 4.763000 5.185889 7.106202 45 H 4.580476 6.837730 5.915625 7.074776 6.688279 46 H 4.597405 5.567264 4.464888 5.991134 3.810378 47 H 2.673285 8.950963 7.705148 9.117722 8.180401 48 H 2.674342 8.044107 6.678364 8.328431 6.073087 36 37 38 39 40 36 H 0.000000 37 H 1.772962 0.000000 38 H 3.977506 4.811892 0.000000 39 H 3.144003 4.689740 2.417560 0.000000 40 H 4.950444 6.148091 6.050369 4.949955 0.000000 41 H 4.505301 6.273793 4.772475 2.500869 4.298296 42 H 6.392469 7.163836 4.507804 5.346202 4.632405 43 H 6.816110 5.598901 6.649003 8.330417 9.345240 44 H 7.241771 8.324821 3.667313 4.656042 7.097111 45 H 7.994266 6.725779 7.455223 9.302898 11.180550 46 H 5.518316 4.926613 4.358169 5.995194 9.476846 47 H 9.725602 8.521756 8.814949 10.740959 13.282254 48 H 7.835525 7.203769 6.429240 8.063277 11.906279 41 42 43 44 45 41 H 0.000000 42 H 6.217202 0.000000 43 H 10.471695 7.595239 0.000000 44 H 5.781211 4.164693 9.283737 0.000000 45 H 11.649357 9.216702 2.258580 10.095415 0.000000 46 H 8.464679 7.964841 4.788853 7.407525 4.295503 47 H 13.195376 11.107768 4.705757 11.262966 2.454254 48 H 10.506766 10.116453 6.341168 8.949470 4.958063 46 47 48 46 H 0.000000 47 H 4.956859 0.000000 48 H 2.481865 4.303414 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758087 0.0626043 0.0597062 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317083132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000006 -0.000004 0.000003 Rot= 1.000000 -0.000012 -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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2420 921. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 442. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3050 1657. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 6 cycles NFock= 6 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 0.000004152 -0.000008514 0.000001723 2 9 0.000000291 -0.000002018 -0.000001327 3 9 0.000005818 0.000001435 0.000002090 4 8 0.000002691 0.000002487 0.000001883 5 7 0.000007942 -0.000009278 -0.000004415 6 7 0.000003914 -0.000002644 -0.000009208 7 7 0.000007525 0.000006145 0.000012084 8 7 -0.000002142 0.000005964 0.000007631 9 7 0.000006720 0.000004238 -0.000002433 10 6 -0.000003224 0.000003734 -0.000004092 11 6 -0.000001405 -0.000005299 -0.000000606 12 6 -0.000004198 -0.000000878 0.000008083 13 6 0.000002963 0.000001436 0.000003061 14 6 0.000001750 0.000001000 -0.000002547 15 6 -0.000003911 0.000004915 0.000002145 16 6 -0.000006096 -0.000000860 -0.000000908 17 6 -0.000001269 -0.000000169 -0.000000573 18 6 -0.000001782 -0.000004836 -0.000002299 19 6 0.000009956 -0.000000778 0.000007485 20 6 0.000002575 0.000003001 0.000000859 21 6 -0.000002687 0.000002105 0.000003780 22 6 -0.000001334 0.000003500 -0.000001081 23 6 -0.000010467 0.000000385 -0.000006417 24 6 -0.000000138 0.000000653 0.000000285 25 6 -0.000009790 -0.000005937 -0.000001912 26 6 -0.000000230 -0.000003320 0.000003585 27 6 0.000000978 0.000001975 -0.000004761 28 6 0.000006068 -0.000000243 0.000001753 29 6 -0.000002897 0.000002504 -0.000004449 30 6 0.000002021 0.000001796 -0.000000941 31 6 -0.000011822 -0.000002812 0.000002743 32 1 -0.000000776 0.000000462 -0.000003036 33 1 -0.000000483 -0.000002542 -0.000000182 34 1 0.000002280 -0.000000511 -0.000000281 35 1 0.000000453 0.000001298 -0.000002632 36 1 0.000001353 0.000001846 -0.000000869 37 1 -0.000000548 0.000001597 -0.000002104 38 1 -0.000004026 -0.000001631 -0.000000284 39 1 -0.000000650 0.000002317 -0.000000075 40 1 -0.000002027 -0.000001193 -0.000001466 41 1 -0.000000993 0.000002514 -0.000000063 42 1 0.000003087 -0.000003251 0.000001685 43 1 -0.000000505 -0.000002789 -0.000001137 44 1 0.000000920 0.000000430 0.000004510 45 1 0.000000489 -0.000000702 -0.000004165 46 1 0.000000329 0.000001117 0.000000493 47 1 -0.000000367 -0.000000867 -0.000001844 48 1 -0.000000507 0.000002216 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012084 RMS 0.000003817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007589 RMS 0.000001858 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= -5.05D-09 DEPred=-6.63D-09 R= 7.61D-01 Trust test= 7.61D-01 RLast= 1.78D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00062 0.00280 0.00359 0.00502 0.00642 Eigenvalues --- 0.00791 0.00981 0.01303 0.01319 0.01520 Eigenvalues --- 0.01802 0.01836 0.01966 0.02059 0.02073 Eigenvalues --- 0.02120 0.02135 0.02142 0.02176 0.02181 Eigenvalues --- 0.02182 0.02189 0.02211 0.02215 0.02222 Eigenvalues --- 0.02239 0.02247 0.02271 0.02278 0.02287 Eigenvalues --- 0.02428 0.02485 0.02525 0.02891 0.03865 Eigenvalues --- 0.04305 0.04894 0.05012 0.05511 0.05624 Eigenvalues --- 0.05703 0.05823 0.06065 0.06147 0.06503 Eigenvalues --- 0.06858 0.08165 0.08566 0.09386 0.12746 Eigenvalues --- 0.14658 0.15695 0.15956 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16072 0.16112 0.16369 0.16671 0.17225 Eigenvalues --- 0.17952 0.19023 0.21018 0.21995 0.22283 Eigenvalues --- 0.22707 0.23077 0.23466 0.24085 0.24232 Eigenvalues --- 0.24452 0.24722 0.24836 0.24985 0.25014 Eigenvalues --- 0.25201 0.25450 0.25862 0.26258 0.26868 Eigenvalues --- 0.27588 0.27854 0.28860 0.29554 0.31195 Eigenvalues --- 0.31889 0.33313 0.33492 0.34435 0.34480 Eigenvalues --- 0.34521 0.34571 0.34788 0.35126 0.35229 Eigenvalues --- 0.35398 0.35407 0.35476 0.35495 0.35538 Eigenvalues --- 0.35621 0.35732 0.35806 0.35924 0.36093 Eigenvalues --- 0.36790 0.41516 0.41722 0.42439 0.42902 Eigenvalues --- 0.43198 0.44027 0.45143 0.45605 0.46404 Eigenvalues --- 0.46767 0.46895 0.47509 0.47632 0.47753 Eigenvalues --- 0.48566 0.48805 0.48976 0.49682 0.52648 Eigenvalues --- 0.53395 0.54159 0.56619 0.57573 0.61830 Eigenvalues --- 0.63548 0.66124 1.28104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.38202659D-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: 1.16268 -0.16268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016673 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30306 0.00000 -0.00001 -0.00000 -0.00001 3.30304 R2 3.23395 -0.00000 0.00000 -0.00000 0.00000 3.23395 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00001 2.55331 R4 2.52951 -0.00001 0.00000 -0.00001 -0.00001 2.52951 R5 2.65222 -0.00000 0.00000 0.00001 0.00001 2.65223 R6 1.84521 -0.00000 0.00000 0.00000 0.00000 1.84521 R7 2.54985 -0.00000 0.00000 -0.00000 0.00000 2.54985 R8 2.73568 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53483 0.00000 -0.00000 0.00000 0.00000 2.53483 R10 2.45221 0.00001 0.00000 0.00001 0.00001 2.45222 R11 2.60049 0.00000 -0.00000 -0.00000 -0.00001 2.60048 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19668 0.00001 -0.00000 0.00000 0.00000 2.19669 R16 2.94810 0.00000 -0.00000 0.00001 0.00000 2.94810 R17 2.92103 0.00000 0.00000 0.00001 0.00001 2.92104 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 2.84293 -0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06845 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00001 0.00001 2.63601 R25 2.63845 0.00000 -0.00000 -0.00000 -0.00000 2.63845 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61636 -0.00000 -0.00000 -0.00001 -0.00001 2.61635 R30 2.62863 -0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77717 0.00000 0.00000 0.00000 0.00001 2.77718 R34 2.62034 0.00001 0.00000 0.00001 0.00001 2.62035 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 -0.00000 -0.00000 -0.00000 2.61862 R37 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R38 2.04322 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 R39 2.04212 -0.00000 -0.00000 0.00000 -0.00000 2.04211 R40 2.65030 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64953 0.00000 0.00000 0.00001 0.00001 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61623 0.00000 -0.00000 -0.00000 -0.00000 2.61623 R44 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00001 0.00001 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64753 0.00000 -0.00000 0.00000 0.00000 2.64753 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69991 -0.00001 -0.00000 -0.00001 -0.00001 2.69990 A1 1.56303 -0.00000 0.00000 -0.00000 0.00000 1.56303 A2 1.87066 -0.00000 -0.00000 -0.00001 -0.00001 1.87065 A3 2.09719 0.00001 -0.00000 0.00001 0.00001 2.09721 A4 1.91056 -0.00000 0.00000 -0.00001 -0.00000 1.91056 A5 2.27461 -0.00000 -0.00000 -0.00001 -0.00001 2.27460 A6 1.95650 -0.00000 -0.00000 -0.00001 -0.00001 1.95649 A7 1.79293 0.00000 -0.00000 0.00000 -0.00000 1.79293 A8 1.79092 -0.00000 -0.00000 -0.00001 -0.00001 1.79091 A9 1.87364 0.00000 -0.00000 0.00000 -0.00000 1.87364 A10 1.90498 0.00000 -0.00000 -0.00000 -0.00001 1.90498 A11 1.93210 -0.00000 0.00000 -0.00000 0.00000 1.93210 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90769 -0.00000 0.00000 -0.00000 0.00000 1.90769 A14 1.92519 0.00000 -0.00000 0.00001 0.00001 1.92520 A15 1.94054 0.00000 -0.00000 0.00001 0.00001 1.94055 A16 1.96871 -0.00000 0.00000 -0.00000 -0.00000 1.96871 A17 1.85561 -0.00000 0.00000 -0.00001 -0.00001 1.85560 A18 1.91962 -0.00000 0.00000 -0.00001 -0.00001 1.91961 A19 1.90240 0.00000 -0.00000 0.00001 0.00001 1.90241 A20 1.87366 0.00000 -0.00000 0.00000 0.00000 1.87366 A21 1.94444 0.00000 -0.00000 -0.00000 -0.00001 1.94444 A22 1.89388 0.00000 0.00000 0.00001 0.00001 1.89389 A23 1.87785 -0.00000 -0.00000 -0.00000 -0.00000 1.87785 A24 1.89471 -0.00000 -0.00000 -0.00001 -0.00001 1.89469 A25 1.94535 0.00000 0.00000 0.00001 0.00001 1.94536 A26 1.90675 -0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14775 0.00000 -0.00001 -0.00000 -0.00001 2.14774 A28 2.10566 -0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 -0.00000 0.00000 0.00000 0.00000 2.02977 A30 1.92302 0.00000 -0.00000 0.00001 0.00000 1.92302 A31 1.93082 -0.00000 -0.00000 -0.00000 -0.00001 1.93081 A32 1.92061 -0.00000 -0.00000 -0.00001 -0.00001 1.92060 A33 1.90006 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00001 1.89685 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00001 1.98246 A37 2.10988 0.00000 0.00000 0.00001 0.00001 2.10989 A38 2.19057 -0.00000 -0.00000 -0.00002 -0.00002 2.19056 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 -0.00000 0.00000 0.00000 0.00001 2.04260 A41 2.15818 0.00000 -0.00000 -0.00000 -0.00001 2.15818 A42 2.13382 0.00000 -0.00000 0.00000 0.00000 2.13382 A43 2.05496 0.00000 -0.00000 0.00000 0.00000 2.05496 A44 2.09438 -0.00000 0.00000 -0.00000 -0.00000 2.09438 A45 2.00051 0.00000 0.00000 0.00000 0.00001 2.00052 A46 2.07607 0.00000 0.00000 0.00000 0.00001 2.07608 A47 2.20660 -0.00000 -0.00000 -0.00001 -0.00001 2.20659 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11094 0.00000 0.00000 0.00001 0.00001 2.11095 A50 2.12340 -0.00000 -0.00000 -0.00001 -0.00002 2.12339 A51 2.06712 -0.00000 -0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92751 0.00000 0.00000 0.00001 0.00001 1.92752 A55 2.14398 -0.00000 0.00000 -0.00001 -0.00000 2.14398 A56 2.21167 0.00000 -0.00001 -0.00000 -0.00001 2.21166 A57 1.92225 0.00000 -0.00000 -0.00000 -0.00000 1.92225 A58 2.10758 -0.00000 0.00000 -0.00000 -0.00000 2.10758 A59 2.25334 0.00000 0.00000 0.00000 0.00001 2.25335 A60 2.06919 -0.00000 -0.00000 -0.00000 -0.00001 2.06918 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 -0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12575 -0.00000 0.00000 -0.00001 -0.00001 2.12574 A64 2.08429 -0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07315 0.00000 -0.00000 0.00001 0.00000 2.07315 A66 2.00281 0.00000 0.00000 0.00000 0.00001 2.00281 A67 2.12282 -0.00000 -0.00000 -0.00001 -0.00001 2.12281 A68 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07293 0.00000 -0.00000 0.00000 -0.00000 2.07293 A72 2.10944 0.00000 -0.00000 -0.00000 -0.00000 2.10944 A73 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09128 -0.00000 0.00000 -0.00001 -0.00000 2.09127 A76 2.09988 0.00000 -0.00000 0.00000 0.00000 2.09989 A77 2.09202 0.00000 -0.00000 0.00000 0.00000 2.09202 A78 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A79 2.10039 0.00000 -0.00000 0.00000 -0.00000 2.10039 A80 2.09171 0.00000 0.00000 0.00000 0.00000 2.09172 A81 2.09204 0.00000 -0.00000 0.00001 0.00001 2.09205 A82 2.09452 -0.00000 0.00000 -0.00001 -0.00001 2.09451 A83 2.09663 -0.00000 0.00000 -0.00000 -0.00000 2.09663 A84 3.14102 -0.00000 -0.00000 -0.00002 -0.00002 3.14099 A85 3.14126 -0.00000 -0.00001 -0.00000 -0.00001 3.14125 D1 0.00645 0.00000 -0.00002 0.00010 0.00008 0.00654 D2 3.12437 0.00000 -0.00001 0.00004 0.00002 3.12439 D3 -0.00433 -0.00000 0.00002 -0.00009 -0.00007 -0.00440 D4 3.13336 -0.00000 0.00002 -0.00003 -0.00001 3.13334 D5 -2.80345 -0.00000 -0.00002 -0.00016 -0.00018 -2.80363 D6 -0.72343 -0.00000 -0.00002 -0.00016 -0.00018 -0.72361 D7 1.39880 -0.00000 -0.00002 -0.00016 -0.00018 1.39863 D8 3.10351 -0.00000 -0.00001 -0.00013 -0.00014 3.10337 D9 0.00099 -0.00000 0.00002 -0.00012 -0.00009 0.00090 D10 -0.98962 -0.00000 0.00001 0.00003 0.00004 -0.98958 D11 1.09531 -0.00000 0.00001 0.00001 0.00002 1.09533 D12 -3.12678 -0.00000 0.00001 0.00002 0.00003 -3.12676 D13 2.10364 0.00000 -0.00003 0.00001 -0.00002 2.10362 D14 -2.09461 -0.00000 -0.00003 -0.00001 -0.00004 -2.09465 D15 -0.03352 -0.00000 -0.00003 -0.00000 -0.00003 -0.03356 D16 -0.00621 0.00000 -0.00002 0.00007 0.00006 -0.00615 D17 -3.14057 0.00000 -0.00000 0.00005 0.00005 -3.14052 D18 -3.10348 0.00000 0.00002 0.00009 0.00011 -3.10337 D19 0.04534 0.00000 0.00004 0.00007 0.00011 0.04545 D20 -0.00662 -0.00000 0.00001 -0.00008 -0.00007 -0.00669 D21 -3.12326 -0.00000 0.00000 -0.00001 -0.00001 -3.12326 D22 0.00322 -0.00000 0.00001 0.00001 0.00001 0.00324 D23 -3.13442 0.00000 -0.00001 0.00003 0.00002 -3.13440 D24 0.00457 0.00001 -0.00003 0.00013 0.00010 0.00466 D25 3.14117 0.00000 -0.00000 0.00001 0.00001 3.14118 D26 0.00834 0.00000 0.00000 0.00000 0.00000 0.00834 D27 -3.14084 0.00000 -0.00002 0.00002 0.00001 -3.14083 D28 -0.00815 -0.00000 0.00002 -0.00008 -0.00007 -0.00822 D29 3.13854 0.00000 -0.00001 0.00003 0.00003 3.13857 D30 -0.91552 0.00000 -0.00001 0.00005 0.00004 -0.91549 D31 1.25031 -0.00000 -0.00001 0.00004 0.00003 1.25034 D32 -2.98389 0.00000 -0.00001 0.00004 0.00003 -2.98386 D33 -2.98616 0.00000 -0.00001 0.00006 0.00005 -2.98611 D34 -0.82032 -0.00000 -0.00000 0.00005 0.00004 -0.82028 D35 1.22867 0.00000 -0.00001 0.00005 0.00004 1.22871 D36 1.18100 0.00000 -0.00001 0.00005 0.00004 1.18104 D37 -2.93636 -0.00000 -0.00001 0.00004 0.00004 -2.93632 D38 -0.88737 -0.00000 -0.00001 0.00004 0.00003 -0.88733 D39 1.16957 -0.00000 0.00001 0.00004 0.00006 1.16963 D40 -0.91487 -0.00000 0.00001 0.00004 0.00006 -0.91481 D41 -3.01579 0.00000 0.00001 0.00004 0.00006 -3.01574 D42 -3.06235 0.00000 0.00001 0.00004 0.00005 -3.06230 D43 1.13639 0.00000 0.00001 0.00004 0.00005 1.13644 D44 -0.96453 0.00000 0.00001 0.00004 0.00005 -0.96448 D45 -0.95684 -0.00000 0.00001 0.00004 0.00005 -0.95678 D46 -3.04128 -0.00000 0.00001 0.00004 0.00006 -3.04122 D47 1.14098 0.00000 0.00001 0.00004 0.00005 1.14104 D48 -3.09032 -0.00000 0.00001 0.00004 0.00005 -3.09026 D49 0.05660 -0.00000 0.00001 0.00006 0.00006 0.05666 D50 1.13260 -0.00000 0.00001 0.00004 0.00005 1.13265 D51 -2.00367 -0.00000 0.00000 0.00006 0.00006 -2.00361 D52 -0.98003 0.00000 0.00001 0.00004 0.00005 -0.97998 D53 2.16689 0.00000 0.00000 0.00006 0.00006 2.16695 D54 1.12565 0.00000 0.00002 0.00004 0.00006 1.12571 D55 -0.97622 -0.00000 0.00002 0.00004 0.00006 -0.97616 D56 -3.06622 0.00000 0.00002 0.00004 0.00007 -3.06615 D57 -1.06778 0.00000 0.00002 0.00005 0.00006 -1.06772 D58 3.11354 0.00000 0.00002 0.00004 0.00006 3.11360 D59 1.02354 0.00000 0.00002 0.00005 0.00007 1.02361 D60 -3.11756 -0.00000 0.00002 0.00004 0.00006 -3.11750 D61 1.06376 -0.00000 0.00002 0.00004 0.00006 1.06382 D62 -1.02624 0.00000 0.00002 0.00004 0.00007 -1.02617 D63 1.92746 -0.00000 -0.00000 -0.00006 -0.00006 1.92740 D64 -1.24079 -0.00000 0.00001 -0.00013 -0.00012 -1.24091 D65 -2.17842 0.00000 0.00000 -0.00005 -0.00005 -2.17848 D66 0.93651 -0.00000 0.00001 -0.00013 -0.00012 0.93639 D67 -0.11086 0.00000 0.00000 -0.00005 -0.00005 -0.11090 D68 3.00408 -0.00000 0.00001 -0.00012 -0.00011 3.00397 D69 -0.00025 0.00000 -0.00000 -0.00000 -0.00001 -0.00026 D70 -3.14123 0.00000 -0.00001 0.00001 0.00001 -3.14122 D71 3.13623 -0.00000 0.00000 -0.00001 -0.00001 3.13622 D72 -0.00474 0.00000 -0.00000 -0.00000 -0.00000 -0.00475 D73 3.14041 -0.00000 0.00001 -0.00001 -0.00000 3.14041 D74 0.00739 -0.00000 0.00001 -0.00001 0.00000 0.00739 D75 0.00380 0.00000 0.00000 0.00001 0.00001 0.00381 D76 -3.12922 0.00000 0.00000 0.00001 0.00001 -3.12921 D77 -3.13882 0.00000 -0.00000 0.00001 0.00001 -3.13882 D78 0.00288 0.00000 -0.00000 0.00001 0.00001 0.00289 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13931 -0.00000 -0.00000 -0.00001 -0.00001 -3.13932 D81 -0.00041 -0.00000 0.00000 -0.00001 -0.00001 -0.00042 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13242 -0.00000 -0.00000 -0.00001 -0.00001 3.13242 D84 -0.00817 0.00000 -0.00000 0.00000 0.00000 -0.00817 D85 0.00168 0.00000 -0.00002 0.00007 0.00005 0.00173 D86 -3.13558 0.00000 -0.00002 0.00000 -0.00002 -3.13560 D87 3.13898 0.00000 -0.00000 0.00005 0.00004 3.13902 D88 0.00171 -0.00000 -0.00001 -0.00002 -0.00002 0.00168 D89 -3.04738 -0.00000 -0.00012 0.00000 -0.00012 -3.04750 D90 0.09481 -0.00000 -0.00012 -0.00001 -0.00012 0.09468 D91 0.09868 0.00000 -0.00014 0.00003 -0.00011 0.09857 D92 -3.04232 0.00000 -0.00014 0.00002 -0.00012 -3.04243 D93 3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14158 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D96 -3.14013 0.00000 0.00000 0.00001 0.00001 -3.14012 D97 3.14078 0.00000 -0.00000 0.00001 0.00001 3.14079 D98 -0.00242 0.00000 -0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13819 -0.00000 -0.00000 -0.00001 -0.00001 3.13818 D101 -3.13666 -0.00000 -0.00001 -0.00000 -0.00001 -3.13667 D102 0.01226 -0.00000 -0.00002 -0.00001 -0.00002 0.01224 D103 0.00434 0.00000 -0.00001 0.00000 -0.00000 0.00434 D104 -3.12993 -0.00000 -0.00002 0.00000 -0.00001 -3.12994 D105 3.13752 0.00000 0.00001 0.00000 0.00001 3.13753 D106 -0.00208 0.00000 0.00001 0.00000 0.00001 -0.00207 D107 -0.00349 -0.00000 0.00001 -0.00000 0.00000 -0.00349 D108 3.14009 -0.00000 0.00001 -0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 -0.00000 0.00000 -0.00224 D110 -3.14035 0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00001 0.00000 0.00001 3.13216 D112 -0.00597 0.00000 0.00001 0.00000 0.00001 -0.00596 D113 0.00055 0.00000 -0.00000 0.00000 0.00000 0.00055 D114 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D119 3.13735 -0.00000 0.00001 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000934 0.000006 NO RMS Displacement 0.000167 0.000004 NO Predicted change in Energy=-3.479173D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747108 -1.709763 2.571209 2 9 0 -3.564216 -1.101412 1.742783 3 9 0 -7.000840 -1.092180 -1.427355 4 8 0 -0.861696 0.273090 -1.259987 5 7 0 -2.119900 2.033891 0.719650 6 7 0 1.546506 -1.026270 0.237112 7 7 0 -1.816336 2.732572 -0.394066 8 7 0 -3.498523 3.733174 0.722193 9 7 0 8.637931 0.956274 -1.671127 10 6 0 -1.551096 -0.215010 -0.139141 11 6 0 -0.886760 -1.568115 0.262824 12 6 0 -1.421449 0.801498 1.018115 13 6 0 -3.028214 -0.455151 -0.473506 14 6 0 -0.802893 -2.519230 -0.932137 15 6 0 0.476061 -1.389446 0.874427 16 6 0 -3.962128 -0.883092 0.470139 17 6 0 -3.505976 -0.255451 -1.770139 18 6 0 2.646809 -0.972371 1.061808 19 6 0 -5.298138 -1.104125 0.181866 20 6 0 -4.838335 -0.464383 -2.110850 21 6 0 -3.124958 2.640994 1.368164 22 6 0 2.398987 -1.310961 2.368937 23 6 0 -5.713864 -0.885598 -1.122804 24 6 0 3.941138 -0.567666 0.495495 25 6 0 -2.672876 3.739739 -0.348804 26 6 0 5.121228 -0.598821 1.252707 27 6 0 4.005348 -0.136917 -0.837227 28 6 0 6.329346 -0.207656 0.701215 29 6 0 5.208816 0.255890 -1.399924 30 6 0 6.380163 0.223638 -0.631973 31 6 0 7.624912 0.627511 -1.205331 32 1 0 -1.531972 -2.012381 1.027297 33 1 0 -0.362335 1.029383 1.163986 34 1 0 -1.834732 0.404856 1.945500 35 1 0 -0.143795 -2.105667 -1.696799 36 1 0 -1.792714 -2.678881 -1.367415 37 1 0 -0.406020 -3.486654 -0.613775 38 1 0 -1.052323 1.228719 -1.322241 39 1 0 -2.797357 0.065953 -2.525151 40 1 0 -5.986624 -1.434757 0.950266 41 1 0 -5.197371 -0.306412 -3.121497 42 1 0 -3.539827 2.262674 2.292176 43 1 0 3.081798 -1.343367 3.205897 44 1 0 -2.692770 4.502130 -1.115455 45 1 0 5.103004 -0.937969 2.283214 46 1 0 3.092971 -0.114372 -1.422570 47 1 0 7.236956 -0.236365 1.294599 48 1 0 5.248553 0.589272 -2.431530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432143 0.000000 3 F 8.740745 4.675494 0.000000 4 O 4.604131 4.267260 6.291349 0.000000 5 N 5.065862 3.600413 6.181062 2.932995 0.000000 6 N 2.560119 5.328431 8.708153 3.119148 4.799997 7 N 5.924394 4.724473 6.524990 2.776726 1.349322 8 N 7.146314 4.941573 6.338046 4.780594 2.188189 9 N 9.347206 12.836715 15.774243 9.533031 11.072850 10 C 3.855130 2.894824 5.668213 1.403499 2.473583 11 C 2.831648 3.094650 6.361226 2.389481 3.834549 12 C 3.663492 2.955954 6.379338 2.404639 1.447656 13 C 5.009730 2.369998 4.134900 2.417165 2.905853 14 C 3.915504 4.097598 6.379363 2.812116 5.019345 15 C 1.747895 4.142565 7.828833 3.018170 4.299094 16 C 5.222527 1.351156 3.588589 3.734002 3.459024 17 C 6.249084 3.613816 3.609944 2.744417 3.655316 18 C 2.535923 6.249577 9.964308 4.387655 5.645901 19 C 6.528458 2.333015 2.342846 4.863916 4.498617 20 C 7.393904 4.108488 2.353237 4.132976 4.652203 21 C 5.947210 3.786674 6.064155 4.199584 1.341374 22 C 1.711334 5.999648 10.139845 5.129363 5.859055 23 C 7.487933 3.588753 1.338557 4.990482 4.983435 24 C 3.976784 7.626989 11.122022 5.182259 6.599586 25 C 7.065398 5.348456 6.575864 4.016004 2.087414 26 C 4.701656 8.713766 12.424600 6.547461 7.723294 27 C 4.970655 8.055123 11.063316 4.902545 6.682435 28 C 6.075738 9.988305 13.528010 7.469171 8.741547 29 C 6.288126 9.417269 12.283881 6.072149 7.833515 30 C 6.762376 10.309505 13.469048 7.269207 8.795168 31 C 8.187142 11.699450 14.728179 8.494181 10.032189 32 H 2.769377 2.339188 6.064702 3.302168 4.100319 33 H 3.273235 3.889388 7.435444 2.587854 2.072560 34 H 3.395442 2.302402 6.348696 3.352508 2.058587 35 H 4.377938 4.953638 6.936774 2.522830 5.184608 36 H 4.785670 3.911516 5.444795 3.097171 5.164601 37 H 3.825071 4.606185 7.063078 3.841992 5.932269 38 H 5.199191 4.597118 6.386116 0.976443 2.440767 39 H 6.456724 4.490665 4.496187 2.321708 3.854927 40 H 6.931539 2.570459 2.607503 5.836681 5.199639 41 H 8.349438 5.192345 2.596161 4.753853 5.449977 42 H 5.851148 3.408740 6.088396 4.873264 2.131050 43 H 2.447009 6.809460 11.099086 6.173185 6.681689 44 H 8.000742 6.350483 7.067748 4.610694 3.128577 45 H 4.433107 8.685590 12.660772 7.042626 7.965364 46 H 4.898839 7.437194 10.141063 3.976927 6.031432 47 H 6.776339 10.845022 14.520892 8.507269 9.645485 48 H 7.111679 9.896879 12.404970 6.229577 8.143155 6 7 8 9 10 6 N 0.000000 7 N 5.082911 0.000000 8 N 6.952693 2.253219 0.000000 9 N 7.606587 10.680721 12.678039 0.000000 10 C 3.224105 2.970450 4.485814 10.369916 0.000000 11 C 2.492999 4.448766 5.927562 10.041536 1.560068 12 C 3.572038 2.424714 3.605071 10.413794 1.545748 13 C 4.664677 3.411237 4.380977 11.812085 1.533409 14 C 3.019230 5.375687 7.006839 10.087338 2.549134 15 C 1.297659 4.884178 6.485502 8.865572 2.552644 16 C 5.515420 4.292353 4.646329 12.912388 2.575001 17 C 5.490974 3.698207 4.703286 12.204612 2.546241 18 C 1.376116 5.980454 7.747425 6.861643 4.431510 19 C 6.845310 5.212954 5.189416 14.208901 3.864440 20 C 6.826041 4.722324 5.238389 13.558073 3.841323 21 C 6.045716 2.196891 1.322757 12.265444 3.592460 22 C 2.313536 6.461678 7.933201 7.770900 4.805697 23 C 7.387972 5.367768 5.444704 14.479889 4.329656 24 C 2.451804 6.695625 8.596347 5.392263 5.540015 25 C 6.392287 1.322913 1.352321 11.723079 4.116113 26 C 3.740693 7.870186 9.661664 4.830562 6.826746 27 C 2.826846 6.505563 8.585888 4.832316 5.600669 28 C 4.874533 8.729073 10.588560 3.508889 7.925126 29 C 4.211452 7.516545 9.613149 3.510402 6.892585 30 C 5.067723 8.575193 10.570669 2.591161 7.958653 31 C 6.462403 9.707038 11.708599 1.162437 9.276083 32 H 3.327737 4.961422 6.080445 10.932581 2.142776 33 H 2.954401 2.728093 4.164293 9.436525 2.158658 34 H 4.049628 3.300328 3.916935 11.093273 2.193265 35 H 2.786077 5.282335 7.155263 9.300261 2.825134 36 H 4.056602 5.498344 6.956342 11.050111 2.763638 37 H 3.254206 6.380911 7.967076 10.131666 3.498590 38 H 3.777628 1.925305 4.054122 9.700359 1.932059 39 H 5.262337 3.551729 4.948271 11.501645 2.706501 40 H 7.577829 6.046913 5.740224 15.048798 4.727420 41 H 7.568244 5.301481 5.829090 13.968304 4.711488 42 H 6.396189 3.226007 2.151493 12.872927 4.000659 43 H 3.357284 7.318793 8.674139 7.742372 5.824619 44 H 7.096768 2.102350 2.148833 11.885565 4.950557 45 H 4.104023 8.277557 9.911742 5.632112 7.118112 46 H 2.444924 5.767512 7.927888 5.652844 4.819198 47 H 5.841528 9.676170 11.460166 3.490078 8.904264 48 H 4.841154 7.658828 9.815367 3.492962 7.220605 11 12 13 14 15 11 C 0.000000 12 C 2.543898 0.000000 13 C 2.523230 2.527013 0.000000 14 C 1.529571 3.900427 3.069661 0.000000 15 C 1.504415 2.901969 3.869079 2.485118 0.000000 16 C 3.157550 3.097284 1.394917 3.824146 4.485239 17 C 3.565994 3.638234 1.396207 3.624031 4.912870 18 C 3.671430 4.438383 5.901744 4.274229 2.218380 19 C 4.436451 4.399936 2.450151 4.842598 5.822580 20 C 4.739989 4.802914 2.440803 4.679375 6.165260 21 C 4.893659 2.531447 3.603779 6.108296 5.427298 22 C 3.911263 4.569784 6.185984 4.754896 2.436670 23 C 5.068207 5.084747 2.796353 5.179068 6.523647 24 C 4.935954 5.559234 7.037293 5.324713 3.581295 25 C 5.633615 3.473875 4.211760 6.558340 6.141714 26 C 6.165657 6.694964 8.331498 6.599752 4.727130 27 C 5.214514 5.811457 7.050146 5.366899 4.117579 28 C 7.356305 7.822636 9.434254 7.673333 5.973907 29 C 6.576303 7.078489 8.319404 6.637827 5.502614 30 C 7.537852 7.995115 9.434162 7.694785 6.303150 31 C 8.912060 9.317222 10.732977 9.000250 7.713597 32 H 1.094573 2.816063 2.629850 2.151240 2.107988 33 H 2.798948 1.093129 3.462965 4.144934 2.576332 34 H 2.760917 1.090032 2.831183 4.230339 3.115523 35 H 2.163581 4.177890 3.541259 1.090941 2.740145 36 H 2.170768 4.235755 2.696387 1.093024 3.440325 37 H 2.163407 4.699192 4.010683 1.093055 2.718656 38 H 3.219025 2.407497 2.731284 3.776443 3.743808 39 H 3.754112 3.871548 2.129340 3.633009 4.938682 40 H 5.147715 5.083922 3.426214 5.620551 6.463289 41 H 5.623778 5.711518 3.426255 5.385285 7.023404 42 H 5.082517 2.871550 3.911179 6.383856 5.610291 43 H 4.945872 5.446657 7.187432 5.796275 3.496819 44 H 6.481450 4.456799 5.009916 7.273565 6.979384 45 H 6.352663 6.869840 8.599379 6.907857 4.857685 46 H 4.559844 5.213036 6.203688 4.604522 3.708130 47 H 8.296559 8.724768 10.418626 8.649219 6.871378 48 H 7.039597 7.512258 8.569104 6.966417 6.133625 16 17 18 19 20 16 C 0.000000 17 C 2.370833 0.000000 18 C 6.635970 6.811069 0.000000 19 C 1.384515 2.782520 7.994614 0.000000 20 C 2.757636 1.391013 8.145624 2.424301 0.000000 21 C 3.731821 4.287599 6.816418 4.489536 4.968155 22 C 6.652240 7.287978 1.372824 8.004486 8.553596 23 C 2.367710 2.385561 8.641812 1.386630 1.385716 24 C 7.909599 7.790384 1.469621 9.260150 9.158758 25 C 4.868614 4.321549 7.245196 5.535037 5.046649 26 C 9.121435 9.147904 2.509727 10.486431 10.513062 27 C 8.108431 7.569964 2.479908 9.408980 8.940921 28 C 10.316203 10.141174 3.778345 11.673550 11.519145 29 C 9.428712 8.737626 3.759338 10.712039 10.097992 30 C 10.459564 9.962965 4.270511 11.781681 11.336452 31 C 11.804601 11.180129 5.699214 13.112136 12.543712 32 H 2.737038 3.848264 4.306393 3.965311 4.814177 33 H 4.134911 4.488024 3.615579 5.466129 5.743732 34 H 2.891594 4.127351 4.770941 4.169246 5.121638 35 H 4.557409 3.838351 4.084329 5.576712 4.990386 36 H 3.362710 2.995074 5.340661 4.143443 3.838294 37 H 4.538646 4.624670 4.295226 5.499300 5.569629 38 H 4.017379 2.902375 4.920576 5.072617 4.221656 39 H 3.350990 1.084197 6.601767 3.866643 2.149068 40 H 2.152542 3.865873 8.646526 1.083406 3.410370 41 H 3.841644 2.165545 8.914858 3.399810 1.084098 42 H 3.659782 4.779592 7.088991 4.345159 5.339438 43 H 7.570543 8.327260 2.219003 8.912090 9.579610 44 H 5.755518 4.870779 7.951210 6.316731 5.500956 45 H 9.244829 9.539917 2.743339 10.612588 10.879443 46 H 7.344909 6.609599 2.665962 8.600264 7.968804 47 H 11.247999 11.171551 4.654605 12.614269 12.548375 48 H 9.768530 8.820021 4.627225 10.996824 10.146838 21 22 23 24 25 21 C 0.000000 22 C 6.865382 0.000000 23 C 5.034303 8.842598 0.000000 24 C 7.809403 2.537815 9.794848 0.000000 25 C 2.087965 7.656336 5.589314 7.937995 0.000000 26 C 8.860549 3.027162 11.096149 1.402481 9.062892 27 C 7.963780 3.773362 9.752188 1.402075 7.737293 28 C 9.896640 4.409796 12.199408 2.423935 9.885569 29 C 9.099605 4.955246 10.985660 2.424430 8.681194 30 C 10.009570 5.216341 12.154703 2.801104 9.716001 31 C 11.235510 6.621431 13.424576 4.229827 10.791851 32 H 4.930283 4.212413 4.835369 5.685504 6.023471 33 H 3.204850 3.814973 6.126616 4.638678 3.869517 34 H 2.645433 4.587777 5.111499 6.033986 4.133735 35 H 6.388437 4.860813 5.730943 4.884494 6.510155 36 H 6.128567 5.779436 4.318694 6.387857 6.558273 37 H 6.990620 4.636623 5.932774 5.352453 7.578232 38 H 3.678127 5.655644 5.122507 5.609440 3.143087 39 H 4.679322 7.269799 3.373135 7.411686 4.271848 40 H 4.997551 8.505670 2.161849 9.975927 6.280439 41 H 5.756661 9.426486 2.144061 9.831746 5.516542 42 H 1.081222 6.931542 5.128366 8.197789 3.147714 43 H 7.601067 1.080641 9.813811 2.947280 8.461097 44 H 3.133524 8.476969 6.176947 8.503336 1.081383 45 H 9.019182 2.730966 11.340561 2.164023 9.448428 46 H 7.351386 4.035959 8.845620 2.145655 7.017987 47 H 10.754249 5.070986 13.190492 3.407454 10.803470 48 H 9.421408 5.897066 11.138339 3.408124 8.775662 26 27 28 29 30 26 C 0.000000 27 C 2.413787 0.000000 28 C 1.384450 2.787969 0.000000 29 C 2.788307 1.385373 2.425953 0.000000 30 C 2.411094 2.410783 1.402137 1.401015 0.000000 31 C 3.716756 3.717673 2.451716 2.452242 1.428724 32 H 6.805441 6.136426 8.072402 7.514963 8.387779 33 H 5.720873 4.943861 6.820779 6.181395 7.023957 34 H 7.062061 6.491811 8.281037 7.799077 8.611661 35 H 6.220180 4.672283 7.159223 5.857945 7.008676 36 H 7.680774 6.352968 8.738080 7.591795 8.704103 37 H 6.509517 5.543540 7.605667 6.793456 7.734266 38 H 6.934191 5.261201 7.787592 6.336741 7.531833 39 H 8.798757 7.011921 9.684059 8.087089 9.372078 40 H 11.143367 10.233231 12.379455 11.563716 12.577407 41 H 11.211273 9.483493 12.144467 10.562609 11.854027 42 H 9.180552 8.513570 10.297295 9.705542 10.541088 43 H 2.920373 4.319180 4.255566 5.319344 5.297543 44 H 9.627381 8.152481 10.338325 8.974772 10.042777 45 H 1.085034 3.403481 2.130726 3.873242 3.388035 46 H 3.391995 1.084236 3.872117 2.148117 3.397783 47 H 2.146959 3.872707 1.084751 3.408243 2.158096 48 H 3.873162 2.148188 3.408416 1.084866 2.156997 31 32 33 34 35 31 C 0.000000 32 H 9.787858 0.000000 33 H 8.340940 3.261757 0.000000 34 H 9.973072 2.603420 1.780098 0.000000 35 H 8.250128 3.058829 4.249752 4.735856 0.000000 36 H 9.982493 2.499370 4.712239 4.526213 1.776514 37 H 9.042796 2.476765 4.853548 4.871853 1.774493 38 H 8.698823 4.031764 2.587884 3.459631 3.476183 39 H 10.520502 4.305874 4.524075 4.585653 3.527534 40 H 13.934613 4.492606 6.144126 4.648965 6.449474 41 H 12.998263 5.792924 6.597520 6.122720 5.550289 42 H 11.813455 4.889530 3.590303 2.545393 6.821097 43 H 6.631981 5.145945 4.654181 5.368161 5.917937 44 H 11.021584 6.955407 4.763061 5.185878 7.106210 45 H 4.580469 6.837733 5.915495 7.074560 6.688267 46 H 4.597399 5.567260 4.465153 5.991306 3.810133 47 H 2.673282 8.950965 7.705090 9.117585 8.180357 48 H 2.674343 8.044103 6.678585 8.328585 6.072886 36 37 38 39 40 36 H 0.000000 37 H 1.772961 0.000000 38 H 3.977380 4.811899 0.000000 39 H 3.143847 4.689655 2.417469 0.000000 40 H 4.950593 6.148141 6.050265 4.949957 0.000000 41 H 4.505230 6.273726 4.772354 2.500870 4.298294 42 H 6.392494 7.163803 4.507855 5.346352 4.632335 43 H 6.816131 5.598969 6.649107 8.330400 9.345186 44 H 7.241581 8.324757 3.667294 4.655947 7.096710 45 H 7.994297 6.725897 7.455326 9.302899 11.180491 46 H 5.518121 4.926395 4.358603 5.995345 9.476962 47 H 9.725592 8.521816 8.815127 10.741011 13.282235 48 H 7.835343 7.203582 6.429654 8.063454 11.906403 41 42 43 44 45 41 H 0.000000 42 H 6.217355 0.000000 43 H 10.471668 7.595021 0.000000 44 H 5.780943 4.164687 9.283834 0.000000 45 H 11.649355 9.216438 2.258531 10.095529 0.000000 46 H 8.464809 7.965155 4.788869 7.408185 4.295507 47 H 13.195427 11.107629 4.705726 11.263266 2.454254 48 H 10.506932 10.116783 6.341176 8.950258 4.958071 46 47 48 46 H 0.000000 47 H 4.956864 0.000000 48 H 2.481864 4.303424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758196 0.0626027 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322672377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000003 -0.000002 0.000013 Rot= 1.000000 -0.000002 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3162 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 5 cycles NFock= 5 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 0.000003536 -0.000001730 0.000004070 2 9 0.000000599 -0.000002232 0.000000210 3 9 0.000003784 0.000001598 0.000001234 4 8 -0.000000312 0.000002502 0.000003892 5 7 0.000009261 -0.000001320 0.000000715 6 7 -0.000000806 0.000001162 -0.000004636 7 7 -0.000004069 -0.000001901 0.000003580 8 7 -0.000002653 0.000001148 0.000005978 9 7 0.000003812 0.000003236 -0.000002160 10 6 -0.000002485 0.000004409 -0.000005114 11 6 0.000000442 -0.000003999 -0.000001649 12 6 -0.000001424 -0.000000228 0.000006007 13 6 0.000002397 0.000000121 0.000006241 14 6 0.000000564 0.000002667 -0.000001041 15 6 -0.000001051 -0.000001865 -0.000004897 16 6 -0.000001567 0.000000104 -0.000004902 17 6 -0.000001596 0.000000272 -0.000000861 18 6 0.000002541 -0.000001917 -0.000000676 19 6 0.000004067 -0.000000648 0.000002860 20 6 0.000003474 0.000002840 0.000000137 21 6 -0.000005487 -0.000000950 0.000002627 22 6 -0.000001549 -0.000001876 -0.000003105 23 6 -0.000007873 -0.000000823 -0.000001398 24 6 -0.000001190 0.000000352 -0.000001118 25 6 0.000002620 0.000001510 0.000002176 26 6 -0.000002083 -0.000002626 0.000001097 27 6 0.000000511 0.000000562 0.000000328 28 6 0.000005389 0.000000963 -0.000002018 29 6 -0.000001364 0.000002292 -0.000003286 30 6 0.000000242 0.000000556 0.000000492 31 6 -0.000005632 -0.000000673 0.000002041 32 1 -0.000001551 -0.000000203 -0.000002304 33 1 0.000000207 -0.000002263 0.000000191 34 1 0.000002024 -0.000000956 -0.000000018 35 1 0.000000041 0.000001173 -0.000002111 36 1 0.000000288 0.000001266 -0.000001746 37 1 0.000000136 0.000000808 -0.000002452 38 1 -0.000001891 -0.000002136 0.000001462 39 1 -0.000000954 0.000002362 0.000000085 40 1 -0.000000902 -0.000000940 -0.000001154 41 1 -0.000000740 0.000002512 0.000000614 42 1 0.000002161 -0.000004221 0.000002106 43 1 -0.000000468 -0.000003121 -0.000001363 44 1 0.000000076 0.000000870 0.000004491 45 1 0.000000467 -0.000001188 -0.000003293 46 1 -0.000000652 0.000001168 0.000000031 47 1 -0.000000335 -0.000000792 -0.000002169 48 1 -0.000000002 0.000002156 0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009261 RMS 0.000002576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004663 RMS 0.000001164 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.64D-09 DEPred=-3.48D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.38D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00084 0.00269 0.00356 0.00480 0.00565 Eigenvalues --- 0.00781 0.00985 0.01265 0.01336 0.01523 Eigenvalues --- 0.01801 0.01835 0.01934 0.02058 0.02073 Eigenvalues --- 0.02118 0.02135 0.02142 0.02174 0.02180 Eigenvalues --- 0.02182 0.02187 0.02210 0.02211 0.02216 Eigenvalues --- 0.02239 0.02247 0.02270 0.02277 0.02289 Eigenvalues --- 0.02463 0.02487 0.02526 0.02893 0.03885 Eigenvalues --- 0.04847 0.04960 0.05203 0.05592 0.05631 Eigenvalues --- 0.05706 0.05784 0.06121 0.06216 0.06538 Eigenvalues --- 0.06969 0.08150 0.08506 0.09385 0.12702 Eigenvalues --- 0.14681 0.15736 0.15957 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16037 0.16100 0.16342 0.16676 0.17171 Eigenvalues --- 0.17931 0.19033 0.20600 0.22000 0.22331 Eigenvalues --- 0.22717 0.23339 0.23423 0.24081 0.24163 Eigenvalues --- 0.24362 0.24654 0.24764 0.24996 0.25007 Eigenvalues --- 0.25117 0.25481 0.25868 0.26215 0.26815 Eigenvalues --- 0.27711 0.27869 0.28975 0.29554 0.31320 Eigenvalues --- 0.31924 0.33247 0.33586 0.34431 0.34473 Eigenvalues --- 0.34515 0.34604 0.34804 0.35029 0.35200 Eigenvalues --- 0.35396 0.35407 0.35464 0.35488 0.35531 Eigenvalues --- 0.35589 0.35646 0.35862 0.35879 0.36229 Eigenvalues --- 0.36340 0.41287 0.41693 0.42416 0.42937 Eigenvalues --- 0.43130 0.44190 0.45355 0.45663 0.46582 Eigenvalues --- 0.46758 0.47085 0.47551 0.47604 0.47685 Eigenvalues --- 0.48207 0.48792 0.49376 0.50476 0.52373 Eigenvalues --- 0.53372 0.54743 0.56894 0.57887 0.61399 Eigenvalues --- 0.63526 0.65303 1.27170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.06091993D-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: 1.09817 -0.09817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015295 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30304 0.00000 -0.00000 0.00001 0.00001 3.30305 R2 3.23395 -0.00000 0.00000 -0.00000 -0.00000 3.23395 R3 2.55331 0.00000 -0.00000 0.00000 -0.00000 2.55331 R4 2.52951 -0.00000 -0.00000 -0.00001 -0.00001 2.52950 R5 2.65223 -0.00000 0.00000 -0.00001 -0.00001 2.65222 R6 1.84521 -0.00000 0.00000 -0.00000 -0.00000 1.84521 R7 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54985 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45223 R11 2.60048 0.00000 -0.00000 0.00000 0.00000 2.60048 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 -0.00000 0.00000 0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94810 0.00000 0.00000 0.00001 0.00001 2.94811 R17 2.92104 0.00000 0.00000 0.00001 0.00001 2.92105 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 2.84293 -0.00000 0.00000 -0.00000 0.00000 2.84293 R21 2.06844 0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63601 -0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63845 0.00000 -0.00000 0.00000 0.00000 2.63845 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00001 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00001 0.00001 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61862 0.00000 -0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 -0.00000 0.00000 0.00000 2.04352 R43 2.61623 0.00000 -0.00000 0.00000 0.00000 2.61624 R44 2.05042 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 -0.00000 -0.00000 -0.00000 2.61797 R46 2.04891 0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64966 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64753 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69990 -0.00000 -0.00000 -0.00000 -0.00001 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87065 -0.00000 -0.00000 -0.00002 -0.00002 1.87063 A3 2.09721 0.00000 0.00000 0.00001 0.00001 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91055 A5 2.27460 -0.00000 -0.00000 -0.00001 -0.00001 2.27459 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00001 1.95649 A7 1.79293 0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90498 -0.00000 -0.00000 -0.00001 -0.00001 1.90497 A11 1.93210 -0.00000 0.00000 -0.00000 -0.00000 1.93210 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A14 1.92520 0.00000 0.00000 0.00002 0.00002 1.92522 A15 1.94055 0.00000 0.00000 0.00001 0.00001 1.94055 A16 1.96871 -0.00000 -0.00000 -0.00001 -0.00001 1.96871 A17 1.85560 -0.00000 -0.00000 -0.00001 -0.00001 1.85559 A18 1.91961 -0.00000 -0.00000 -0.00001 -0.00001 1.91960 A19 1.90241 0.00000 0.00000 0.00001 0.00001 1.90242 A20 1.87366 0.00000 0.00000 0.00002 0.00002 1.87367 A21 1.94444 -0.00000 -0.00000 -0.00000 -0.00000 1.94443 A22 1.89389 0.00000 0.00000 0.00001 0.00001 1.89389 A23 1.87785 0.00000 -0.00000 0.00000 0.00000 1.87785 A24 1.89469 -0.00000 -0.00000 -0.00001 -0.00001 1.89468 A25 1.94536 0.00000 0.00000 0.00001 0.00001 1.94537 A26 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14774 0.00000 -0.00000 0.00001 0.00001 2.14775 A28 2.10566 -0.00000 0.00000 -0.00001 -0.00001 2.10566 A29 2.02977 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92302 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A32 1.92060 -0.00000 -0.00000 -0.00001 -0.00001 1.92059 A33 1.90007 -0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89685 0.00000 0.00000 0.00000 0.00000 1.89685 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 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3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D119 3.13735 -0.00000 0.00000 -0.00001 -0.00001 3.13734 D120 -0.00287 0.00000 0.00000 -0.00001 -0.00001 -0.00287 D121 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00162 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000802 0.000006 NO RMS Displacement 0.000153 0.000004 NO Predicted change in Energy=-1.135590D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.709522 2.571314 2 9 0 -3.564310 -1.101331 1.742775 3 9 0 -7.000741 -1.092290 -1.427568 4 8 0 -0.861655 0.273159 -1.259885 5 7 0 -2.119969 2.033920 0.719728 6 7 0 1.546521 -1.026261 0.237139 7 7 0 -1.816429 2.732626 -0.393979 8 7 0 -3.498742 3.733089 0.722220 9 7 0 8.637964 0.956076 -1.671250 10 6 0 -1.551092 -0.214956 -0.139072 11 6 0 -0.886748 -1.568056 0.262907 12 6 0 -1.421482 0.801550 1.018194 13 6 0 -3.028189 -0.455123 -0.473502 14 6 0 -0.802861 -2.519184 -0.932040 15 6 0 0.476075 -1.389365 0.874500 16 6 0 -3.962152 -0.883057 0.470100 17 6 0 -3.505879 -0.255485 -1.770171 18 6 0 2.646831 -0.972314 1.061823 19 6 0 -5.298136 -1.104134 0.181754 20 6 0 -4.838212 -0.464460 -2.110957 21 6 0 -3.125120 2.640927 1.368191 22 6 0 2.399011 -1.310762 2.368989 23 6 0 -5.713793 -0.885663 -1.122950 24 6 0 3.941164 -0.567671 0.495473 25 6 0 -2.673046 3.739732 -0.348741 26 6 0 5.121299 -0.599037 1.252608 27 6 0 4.005328 -0.136777 -0.837205 28 6 0 6.329420 -0.207918 0.701086 29 6 0 5.208796 0.255982 -1.399932 30 6 0 6.380187 0.223530 -0.632054 31 6 0 7.624937 0.627350 -1.205440 32 1 0 -1.531966 -2.012310 1.027381 33 1 0 -0.362373 1.029460 1.164058 34 1 0 -1.834747 0.404898 1.945580 35 1 0 -0.143743 -2.105638 -1.696693 36 1 0 -1.792674 -2.678834 -1.367335 37 1 0 -0.406003 -3.486604 -0.613651 38 1 0 -1.052376 1.228764 -1.322180 39 1 0 -2.797225 0.065906 -2.525156 40 1 0 -5.986669 -1.434757 0.950117 41 1 0 -5.197190 -0.306536 -3.121632 42 1 0 -3.539989 2.262558 2.292182 43 1 0 3.081822 -1.343076 3.205953 44 1 0 -2.692960 4.502127 -1.115387 45 1 0 5.103104 -0.938325 2.283067 46 1 0 3.092914 -0.114084 -1.422485 47 1 0 7.237068 -0.236789 1.294403 48 1 0 5.248503 0.589481 -2.431501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432254 0.000000 3 F 8.740796 4.675491 0.000000 4 O 4.604052 4.267263 6.291339 0.000000 5 N 5.065765 3.600353 6.181100 2.933002 0.000000 6 N 2.560126 5.328524 8.708117 3.119116 4.800078 7 N 5.924311 4.724407 6.524981 2.776754 1.349322 8 N 7.146228 4.941401 6.337970 4.780595 2.188195 9 N 9.347195 12.836821 15.774165 9.533014 11.073014 10 C 3.855093 2.894832 5.668210 1.403496 2.473581 11 C 2.831662 3.094701 6.361208 2.389477 3.834547 12 C 3.663405 2.955957 6.379382 2.404631 1.447654 13 C 5.009735 2.369998 4.134900 2.417160 2.905855 14 C 3.915547 4.097626 6.379286 2.812137 5.019349 15 C 1.747899 4.142653 7.828828 3.018129 4.299102 16 C 5.222592 1.351156 3.588586 3.734001 3.459003 17 C 6.249063 3.613815 3.609942 2.744408 3.655368 18 C 2.535924 6.249689 9.964292 4.387596 5.645959 19 C 6.528531 2.333012 2.342845 4.863910 4.498616 20 C 7.393907 4.108488 2.353237 4.132966 4.652260 21 C 5.947119 3.786515 6.064125 4.199570 1.341377 22 C 1.711333 5.999767 10.139867 5.129276 5.859022 23 C 7.487979 3.588755 1.338553 4.990477 4.983472 24 C 3.976783 7.627103 11.121987 5.182214 6.599689 25 C 7.065315 5.348334 6.575808 4.016024 2.087418 26 C 4.701652 8.713918 12.424592 6.547448 7.723495 27 C 4.970653 8.055189 11.063232 4.902472 6.682457 28 C 6.075734 9.988453 13.527989 7.469164 8.741760 29 C 6.288122 9.417340 12.283786 6.072090 7.833570 30 C 6.762367 10.309612 13.468982 7.269176 8.795311 31 C 8.187130 11.699554 14.728102 8.494155 10.032343 32 H 2.769419 2.339250 6.064711 3.302162 4.100289 33 H 3.273131 3.889419 7.435474 2.587812 2.072562 34 H 3.395349 2.302443 6.348795 3.352502 2.058586 35 H 4.377950 4.953671 6.936695 2.522870 5.184641 36 H 4.785720 3.911521 5.444696 3.097193 5.164591 37 H 3.825145 4.606210 7.062986 3.842011 5.932264 38 H 5.199138 4.597075 6.386035 0.976441 2.440782 39 H 6.456670 4.490667 4.496184 2.321701 3.855000 40 H 6.931652 2.570467 2.607491 5.836681 5.199631 41 H 8.349427 5.192345 2.596163 4.753842 5.450052 42 H 5.851043 3.408546 6.088378 4.873229 2.131043 43 H 2.447007 6.809582 11.099121 6.173081 6.681620 44 H 8.000659 6.350360 7.067668 4.610719 3.128580 45 H 4.433097 8.685767 12.660789 7.042624 7.965617 46 H 4.898832 7.437214 10.140946 3.976809 6.031347 47 H 6.776338 10.845195 14.520889 8.507277 9.645751 48 H 7.111677 9.896924 12.404847 6.229508 8.143158 6 7 8 9 10 6 N 0.000000 7 N 5.083008 0.000000 8 N 6.952797 2.253221 0.000000 9 N 7.606588 10.680912 12.678333 0.000000 10 C 3.224121 2.970458 4.485780 10.369945 0.000000 11 C 2.492991 4.448783 5.927530 10.041532 1.560071 12 C 3.572112 2.424721 3.605070 10.413906 1.545752 13 C 4.664674 3.411221 4.380901 11.812079 1.533407 14 C 3.019171 5.375717 7.006801 10.087271 2.549140 15 C 1.297662 4.884201 6.485514 8.865572 2.552640 16 C 5.515456 4.292309 4.646193 12.912424 2.575006 17 C 5.490914 3.698236 4.703274 12.204532 2.546236 18 C 1.376116 5.980520 7.747529 6.861636 4.431512 19 C 6.845324 5.212914 5.189282 14.208905 3.864441 20 C 6.825979 4.722345 5.238367 13.557971 3.841319 21 C 6.045807 2.196890 1.322758 12.265687 3.592419 22 C 2.313539 6.461649 7.933206 7.770883 4.805671 23 C 7.387947 5.367760 5.444627 14.479833 4.329658 24 C 2.451807 6.695742 8.596520 5.392256 5.540030 25 C 6.392393 1.322914 1.352322 11.723340 4.116102 26 C 3.740686 7.870406 9.661973 4.830554 6.826792 27 C 2.826859 6.505596 8.585961 4.832316 5.600652 28 C 4.874532 8.729309 10.588898 3.508880 7.925175 29 C 4.211462 7.516614 9.613273 3.510405 6.892578 30 C 5.067722 8.575358 10.570918 2.591160 7.958674 31 C 6.462400 9.707217 11.708874 1.162438 9.276106 32 H 3.327740 4.961411 6.080373 10.932585 2.142769 33 H 2.954495 2.728100 4.164329 9.436653 2.158650 34 H 4.049686 3.300331 3.916930 11.093373 2.193275 35 H 2.785992 5.282399 7.155270 9.300168 2.825154 36 H 4.056544 5.498353 6.956268 11.050029 2.763636 37 H 3.254148 6.380938 7.967029 10.131597 3.498590 38 H 3.777682 1.925340 4.054124 9.700459 1.932043 39 H 5.262246 3.551798 4.948314 11.501526 2.706497 40 H 7.577872 6.046864 5.740064 15.048838 4.727429 41 H 7.568156 5.301522 5.829107 13.968152 4.711484 42 H 6.396258 3.226001 2.151498 12.873159 4.000598 43 H 3.357287 7.318724 8.674111 7.742346 5.824581 44 H 7.096873 2.102349 2.148838 11.885845 4.950548 45 H 4.104002 8.277825 9.912119 5.632106 7.118170 46 H 2.444944 5.767428 7.927826 5.652849 4.819140 47 H 5.841524 9.676460 11.460582 3.490062 8.904330 48 H 4.841171 7.658840 9.815423 3.492967 7.220585 11 12 13 14 15 11 C 0.000000 12 C 2.543901 0.000000 13 C 2.523229 2.527032 0.000000 14 C 1.529568 3.900433 3.069640 0.000000 15 C 1.504415 2.901978 3.869080 2.485107 0.000000 16 C 3.157572 3.097307 1.394918 3.824137 4.485281 17 C 3.565964 3.638271 1.396208 3.623963 4.912833 18 C 3.671424 4.438431 5.901742 4.274187 2.218378 19 C 4.436457 4.399967 2.450150 4.842561 5.822608 20 C 4.739960 4.802959 2.440805 4.679294 6.165229 21 C 4.893619 2.531440 3.603714 6.108248 5.427301 22 C 3.911265 4.569756 6.185981 4.754898 2.436669 23 C 5.068197 5.084793 2.796357 5.179004 6.523648 24 C 4.935949 5.559314 7.037291 5.324657 3.581296 25 C 5.633612 3.473879 4.211710 6.558342 6.141735 26 C 6.165642 6.695116 8.331525 6.599645 4.727122 27 C 5.214520 5.811474 7.050105 5.366893 4.117588 28 C 7.356294 7.822792 9.434279 7.673232 5.973905 29 C 6.576307 7.078528 8.319367 6.637807 5.502622 30 C 7.537844 7.995216 9.434154 7.694716 6.303148 31 C 8.912051 9.317328 10.732967 9.000178 7.713593 32 H 1.094572 2.816043 2.629860 2.151243 2.108000 33 H 2.798952 1.093129 3.462970 4.144940 2.576344 34 H 2.760913 1.090029 2.831236 4.230336 3.115524 35 H 2.163582 4.177915 3.541247 1.090941 2.740119 36 H 2.170764 4.235753 2.696354 1.093023 3.440316 37 H 2.163399 4.699189 4.010658 1.093055 2.718652 38 H 3.219028 2.407510 2.731221 3.776451 3.743817 39 H 3.754071 3.871585 2.129343 3.632932 4.938619 40 H 5.147738 5.083958 3.426218 5.620530 6.463345 41 H 5.623740 5.711566 3.426257 5.385188 7.023356 42 H 5.082445 2.871526 3.911104 6.383771 5.610270 43 H 4.945875 5.446600 7.187425 5.796290 3.496818 44 H 6.481452 4.456803 5.009863 7.273575 6.979406 45 H 6.352632 6.870028 8.599423 6.907709 4.857663 46 H 4.559857 5.212971 6.203610 4.604574 3.708143 47 H 8.296545 8.724960 10.418669 8.649095 6.871374 48 H 7.039610 7.512261 8.569049 6.966433 6.133640 16 17 18 19 20 16 C 0.000000 17 C 2.370833 0.000000 18 C 6.636019 6.811011 0.000000 19 C 1.384512 2.782518 7.994648 0.000000 20 C 2.757636 1.391013 8.145570 2.424301 0.000000 21 C 3.731709 4.287598 6.816509 4.489445 4.968157 22 C 6.652300 7.287934 1.372824 8.004546 8.553568 23 C 2.367712 2.385561 8.641803 1.386634 1.385717 24 C 7.909647 7.790318 1.469621 9.260177 9.158688 25 C 4.868518 4.321554 7.245285 5.534940 5.046640 26 C 9.121516 9.147864 2.509726 10.486490 10.513017 27 C 8.108434 7.569858 2.479907 9.408958 8.940806 28 C 10.316279 10.141129 3.778346 11.673602 11.519089 29 C 9.428717 8.737519 3.759337 10.712015 10.097869 30 C 10.459601 9.962885 4.270505 11.781690 11.336356 31 C 11.804635 11.180045 5.699206 13.112138 12.543608 32 H 2.737075 3.848255 4.306405 3.965338 4.814174 33 H 4.134937 4.488030 3.615641 5.466159 5.743748 34 H 2.891664 4.127420 4.770983 4.169331 5.121726 35 H 4.557405 3.838284 4.084255 5.576679 4.990303 36 H 3.362680 2.994991 5.340620 4.143383 3.838193 37 H 4.538631 4.624598 4.295190 5.499254 5.569538 38 H 4.017319 2.902304 4.920604 5.072545 4.221579 39 H 3.350991 1.084198 6.601671 3.866641 2.149064 40 H 2.152547 3.865872 8.646597 1.083406 3.410366 41 H 3.841645 2.165545 8.914775 3.399811 1.084099 42 H 3.659658 4.779583 7.089070 4.345066 5.339442 43 H 7.570606 8.327213 2.219003 8.912158 9.579584 44 H 5.755416 4.870775 7.951296 6.316619 5.500932 45 H 9.244931 9.539895 2.743332 10.612671 10.879418 46 H 7.344872 6.609459 2.665958 8.600203 7.968658 47 H 11.248096 11.171521 4.654608 12.614342 12.548335 48 H 9.768511 8.819894 4.627225 10.996774 10.146692 21 22 23 24 25 21 C 0.000000 22 C 6.865382 0.000000 23 C 5.034267 8.842620 0.000000 24 C 7.809553 2.537811 9.794825 0.000000 25 C 2.087965 7.656324 5.589259 7.938147 0.000000 26 C 8.860821 3.027162 11.096154 1.402482 9.063169 27 C 7.963837 3.773350 9.752117 1.402075 7.737350 28 C 9.896933 4.409794 12.199403 2.423937 9.885872 29 C 9.099705 4.955234 10.985582 2.424429 8.681298 30 C 10.009778 5.216328 12.154655 2.801098 9.716222 31 C 11.235738 6.621414 13.424520 4.229819 10.792095 32 H 4.930204 4.212441 4.835383 5.685513 6.023434 33 H 3.204882 3.814936 6.126646 4.638779 3.869540 34 H 2.645424 4.587752 5.111596 6.034057 4.133735 35 H 6.388428 4.860781 5.730879 4.884403 6.510199 36 H 6.128489 5.779442 4.318606 6.387797 6.558245 37 H 6.990560 4.636651 5.932698 5.352399 7.578231 38 H 3.678121 5.655616 5.122431 5.609499 3.143106 39 H 4.679359 7.269713 3.373134 7.411579 4.271908 40 H 4.997444 8.505774 2.161844 9.975991 6.280323 41 H 5.756694 9.426434 2.144061 9.831640 5.516567 42 H 1.081221 6.931539 5.128337 8.197927 3.147715 43 H 7.601038 1.080641 9.813840 2.947274 8.461045 44 H 3.133526 8.476952 6.176873 8.503489 1.081383 45 H 9.019518 2.730972 11.340589 2.164020 9.448763 46 H 7.351320 4.035940 8.845515 2.145654 7.017913 47 H 10.754611 5.070991 13.190505 3.407456 10.803842 48 H 9.421447 5.897053 11.138235 3.408124 8.775699 26 27 28 29 30 26 C 0.000000 27 C 2.413792 0.000000 28 C 1.384452 2.787975 0.000000 29 C 2.788312 1.385372 2.425960 0.000000 30 C 2.411093 2.410781 1.402137 1.401017 0.000000 31 C 3.716750 3.717669 2.451710 2.452240 1.428721 32 H 6.805439 6.136443 8.072403 7.514976 8.387781 33 H 5.721058 4.943883 6.820964 6.181443 7.024078 34 H 7.062200 6.491824 8.281180 7.799110 8.611750 35 H 6.220039 4.672250 7.159087 5.857899 7.008576 36 H 7.680668 6.352945 8.737975 7.591757 8.704023 37 H 6.509380 5.543569 7.605540 6.793464 7.734197 38 H 6.934310 5.261205 7.787720 6.336768 7.531917 39 H 8.798674 7.011775 9.683970 8.086942 9.371957 40 H 11.143467 10.233243 12.379547 11.563725 12.577452 41 H 11.211188 9.483341 12.144367 10.562444 11.853887 42 H 9.180814 8.513617 10.297576 9.705632 10.541285 43 H 2.920380 4.319160 4.255565 5.319321 5.297524 44 H 9.627664 8.152538 10.338639 8.974879 10.043008 45 H 1.085032 3.403481 2.130730 3.873244 3.388035 46 H 3.391997 1.084236 3.872122 2.148119 3.397783 47 H 2.146963 3.872712 1.084750 3.408248 2.158096 48 H 3.873166 2.148189 3.408421 1.084865 2.156997 31 32 33 34 35 31 C 0.000000 32 H 9.787859 0.000000 33 H 8.341064 3.261747 0.000000 34 H 9.973166 2.603394 1.780095 0.000000 35 H 8.250027 3.058833 4.249769 4.735867 0.000000 36 H 9.982408 2.499378 4.712234 4.526210 1.776515 37 H 9.042722 2.476757 4.853554 4.871833 1.774493 38 H 8.698914 4.031750 2.587896 3.459641 3.476221 39 H 10.520377 4.305854 4.524073 4.585712 3.527452 40 H 13.934652 4.492651 6.144170 4.649057 6.449455 41 H 12.998111 5.792913 6.597535 6.122810 5.550185 42 H 11.813672 4.889414 3.590325 2.545365 6.821052 43 H 6.631958 5.145978 4.654110 5.368110 5.917914 44 H 11.021843 6.955376 4.763079 5.185878 7.106264 45 H 4.580465 6.837715 5.915724 7.074738 6.688087 46 H 4.597398 5.567281 4.465076 5.991247 3.810174 47 H 2.673274 8.950963 7.705316 9.117764 8.180197 48 H 2.674341 8.044125 6.678589 8.328585 6.072884 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977361 4.811913 0.000000 39 H 3.143767 4.689575 2.417413 0.000000 40 H 4.950546 6.148111 6.050200 4.949955 0.000000 41 H 4.505118 6.273617 4.772280 2.500866 4.298290 42 H 6.392380 7.163700 4.507833 5.346375 4.632225 43 H 6.816151 5.599018 6.649056 8.330308 9.345305 44 H 7.241560 8.324766 3.667313 4.656005 7.096577 45 H 7.994157 6.725694 7.455469 9.302832 11.180619 46 H 5.518147 4.926512 4.358524 5.995166 9.476931 47 H 9.725465 8.521649 8.815285 10.740936 13.282352 48 H 7.835337 7.203644 6.429646 8.063290 11.906383 41 42 43 44 45 41 H 0.000000 42 H 6.217390 0.000000 43 H 10.471618 7.594995 0.000000 44 H 5.780953 4.164691 9.283775 0.000000 45 H 11.649291 9.216766 2.258566 10.095871 0.000000 46 H 8.464630 7.965085 4.788839 7.408107 4.295503 47 H 13.195341 11.107982 4.705738 11.263653 2.454265 48 H 10.506742 10.116816 6.341149 8.950296 4.958072 46 47 48 46 H 0.000000 47 H 4.956869 0.000000 48 H 2.481871 4.303426 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758207 0.0626019 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7327125910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000002 0.000013 -0.000005 Rot= 1.000000 0.000006 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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3338 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2256. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2433 722. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 5 cycles NFock= 5 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 0.000002456 -0.000001819 0.000001721 2 9 0.000001447 -0.000001778 0.000000312 3 9 0.000001189 0.000001291 0.000000407 4 8 -0.000001204 0.000003467 0.000002445 5 7 0.000002101 -0.000000126 -0.000000295 6 7 -0.000001535 -0.000001285 -0.000001560 7 7 -0.000000428 -0.000000586 0.000003527 8 7 -0.000001366 -0.000000688 0.000005707 9 7 0.000000626 0.000001972 -0.000001074 10 6 -0.000001060 0.000001802 -0.000002719 11 6 0.000000539 -0.000001537 -0.000001750 12 6 -0.000000811 -0.000001623 0.000002118 13 6 0.000001169 -0.000000222 0.000005701 14 6 -0.000000171 0.000002290 -0.000000904 15 6 -0.000000251 -0.000000311 -0.000004867 16 6 0.000001067 0.000000296 -0.000003909 17 6 -0.000001090 0.000001111 -0.000000583 18 6 0.000002896 0.000000639 0.000000074 19 6 -0.000000208 -0.000000497 -0.000000617 20 6 0.000001764 0.000002202 -0.000000048 21 6 -0.000002121 0.000000538 0.000003625 22 6 -0.000000975 -0.000002821 -0.000003164 23 6 -0.000003141 -0.000000388 0.000001493 24 6 -0.000000918 -0.000000358 -0.000001437 25 6 0.000001804 -0.000001558 0.000002815 26 6 -0.000001702 -0.000001382 -0.000001198 27 6 0.000000254 0.000000078 0.000001527 28 6 0.000002267 0.000000604 -0.000002883 29 6 -0.000000331 0.000001783 -0.000001612 30 6 -0.000000644 0.000000156 0.000000445 31 6 -0.000000572 0.000001524 0.000000138 32 1 -0.000001099 -0.000001297 -0.000001322 33 1 0.000000182 -0.000001455 0.000000520 34 1 0.000000719 -0.000001460 0.000001050 35 1 -0.000000201 0.000001229 -0.000001798 36 1 -0.000000178 0.000000827 -0.000002256 37 1 0.000000431 0.000000315 -0.000002975 38 1 0.000000197 -0.000000186 0.000000629 39 1 -0.000000957 0.000002262 0.000000291 40 1 0.000000160 -0.000000926 -0.000000575 41 1 -0.000000440 0.000002573 0.000000865 42 1 0.000000885 -0.000003497 0.000002626 43 1 0.000000076 -0.000003088 -0.000001484 44 1 -0.000000421 0.000000859 0.000004756 45 1 0.000000461 -0.000001696 -0.000001913 46 1 -0.000000756 0.000001329 -0.000000472 47 1 -0.000000098 -0.000000824 -0.000001781 48 1 -0.000000016 0.000002263 0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005707 RMS 0.000001763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003187 RMS 0.000000669 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= -1.25D-09 DEPred=-1.14D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.36D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00108 0.00288 0.00349 0.00399 0.00535 Eigenvalues --- 0.00773 0.00981 0.01270 0.01337 0.01510 Eigenvalues --- 0.01801 0.01829 0.01962 0.02059 0.02073 Eigenvalues --- 0.02135 0.02138 0.02143 0.02173 0.02179 Eigenvalues --- 0.02182 0.02185 0.02210 0.02212 0.02217 Eigenvalues --- 0.02238 0.02248 0.02269 0.02277 0.02291 Eigenvalues --- 0.02471 0.02493 0.02521 0.02906 0.03889 Eigenvalues --- 0.04856 0.04879 0.05335 0.05598 0.05628 Eigenvalues --- 0.05709 0.05802 0.06171 0.06290 0.06593 Eigenvalues --- 0.06957 0.08102 0.08557 0.09392 0.12606 Eigenvalues --- 0.14649 0.15562 0.15823 0.15958 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16007 Eigenvalues --- 0.16013 0.16110 0.16174 0.17077 0.17202 Eigenvalues --- 0.17828 0.18998 0.19897 0.21994 0.22324 Eigenvalues --- 0.22710 0.23089 0.23422 0.23844 0.24138 Eigenvalues --- 0.24286 0.24608 0.24763 0.24990 0.25020 Eigenvalues --- 0.25066 0.25709 0.25868 0.26582 0.26854 Eigenvalues --- 0.27684 0.28033 0.28867 0.29667 0.30747 Eigenvalues --- 0.31955 0.32950 0.33609 0.34445 0.34481 Eigenvalues --- 0.34501 0.34657 0.34805 0.35095 0.35328 Eigenvalues --- 0.35402 0.35413 0.35449 0.35488 0.35522 Eigenvalues --- 0.35552 0.35632 0.35834 0.35968 0.36045 Eigenvalues --- 0.36499 0.41349 0.41702 0.42458 0.42864 Eigenvalues --- 0.42981 0.44493 0.45178 0.45549 0.46487 Eigenvalues --- 0.46765 0.47374 0.47560 0.47639 0.48060 Eigenvalues --- 0.48417 0.48816 0.49451 0.51253 0.52189 Eigenvalues --- 0.53410 0.54863 0.56232 0.57042 0.62017 Eigenvalues --- 0.64241 0.65402 1.26814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.53208616D-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: 0.98194 0.32246 -0.30440 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30305 0.00000 -0.00000 0.00001 0.00001 3.30306 R2 3.23395 -0.00000 0.00000 -0.00000 -0.00000 3.23395 R3 2.55331 0.00000 -0.00000 0.00000 0.00000 2.55332 R4 2.52950 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00001 -0.00000 2.65222 R6 1.84521 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54985 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45223 -0.00000 0.00000 -0.00000 -0.00000 2.45223 R11 2.60048 0.00000 -0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000531 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-3.540765D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709408 2.571335 2 9 0 -3.564318 -1.101331 1.742747 3 9 0 -7.000694 -1.092359 -1.427657 4 8 0 -0.861642 0.273250 -1.259842 5 7 0 -2.120025 2.033929 0.719802 6 7 0 1.546534 -1.026246 0.237134 7 7 0 -1.816502 2.732671 -0.393885 8 7 0 -3.498876 3.733036 0.722320 9 7 0 8.638016 0.955894 -1.671314 10 6 0 -1.551092 -0.214904 -0.139056 11 6 0 -0.886740 -1.568008 0.262906 12 6 0 -1.421508 0.801572 1.018241 13 6 0 -3.028177 -0.455090 -0.473510 14 6 0 -0.802837 -2.519120 -0.932050 15 6 0 0.476081 -1.389313 0.874502 16 6 0 -3.962146 -0.883056 0.470067 17 6 0 -3.505849 -0.255457 -1.770189 18 6 0 2.646842 -0.972278 1.061821 19 6 0 -5.298119 -1.104169 0.181696 20 6 0 -4.838169 -0.464466 -2.111001 21 6 0 -3.125214 2.640876 1.368267 22 6 0 2.399011 -1.310679 2.368997 23 6 0 -5.713759 -0.885700 -1.123014 24 6 0 3.941182 -0.567675 0.495462 25 6 0 -2.673166 3.739736 -0.348633 26 6 0 5.121302 -0.598955 1.252623 27 6 0 4.005369 -0.136911 -0.837256 28 6 0 6.329433 -0.207880 0.701086 29 6 0 5.208844 0.255803 -1.400001 30 6 0 6.380221 0.223435 -0.632096 31 6 0 7.624979 0.627207 -1.205496 32 1 0 -1.531965 -2.012270 1.027370 33 1 0 -0.362403 1.029501 1.164104 34 1 0 -1.834760 0.404890 1.945618 35 1 0 -0.143717 -2.105562 -1.696695 36 1 0 -1.792645 -2.678777 -1.367353 37 1 0 -0.405971 -3.486538 -0.613667 38 1 0 -1.052401 1.228847 -1.322137 39 1 0 -2.797192 0.065957 -2.525161 40 1 0 -5.986659 -1.434814 0.950041 41 1 0 -5.197132 -0.306545 -3.121682 42 1 0 -3.540073 2.262455 2.292242 43 1 0 3.081817 -1.342981 3.205965 44 1 0 -2.693102 4.502148 -1.115261 45 1 0 5.103090 -0.938133 2.283117 46 1 0 3.092964 -0.114284 -1.422553 47 1 0 7.237070 -0.236682 1.294422 48 1 0 5.248570 0.589200 -2.431601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740788 4.675492 0.000000 4 O 4.604018 4.267256 6.291344 0.000000 5 N 5.065698 3.600313 6.181116 2.933003 0.000000 6 N 2.560129 5.328537 8.708100 3.119124 4.800135 7 N 5.924253 4.724365 6.524982 2.776759 1.349320 8 N 7.146158 4.941322 6.337947 4.780595 2.188196 9 N 9.347196 12.836858 15.774155 9.533038 11.073167 10 C 3.855070 2.894825 5.668208 1.403494 2.473575 11 C 2.831670 3.094695 6.361185 2.389482 3.834540 12 C 3.663344 2.955940 6.379398 2.404628 1.447652 13 C 5.009720 2.369993 4.134900 2.417162 2.905848 14 C 3.915575 4.097614 6.379240 2.812159 5.019348 15 C 1.747904 4.142656 7.828811 3.018120 4.299103 16 C 5.222587 1.351157 3.588584 3.734000 3.458986 17 C 6.249047 3.613812 3.609941 2.744416 3.655387 18 C 2.535925 6.249705 9.964280 4.387587 5.645996 19 C 6.528526 2.333014 2.342845 4.863912 4.498611 20 C 7.393893 4.108487 2.353237 4.132972 4.652282 21 C 5.947045 3.786444 6.064122 4.199568 1.341379 22 C 1.711331 5.999775 10.139857 5.129246 5.859004 23 C 7.487972 3.588757 1.338550 4.990484 4.983486 24 C 3.976784 7.627125 11.121975 5.182216 6.599765 25 C 7.065251 5.348266 6.575784 4.016024 2.087413 26 C 4.701653 8.713931 12.424578 6.547431 7.723522 27 C 4.970653 8.055227 11.063222 4.902510 6.682621 28 C 6.075737 9.988474 13.527976 7.469155 8.741819 29 C 6.288123 9.417379 12.283775 6.072128 7.833748 30 C 6.762368 10.309642 13.468968 7.269190 8.795436 31 C 8.187130 11.699587 14.728088 8.494173 10.032484 32 H 2.769441 2.339238 6.064684 3.302162 4.100261 33 H 3.273067 3.889412 7.435484 2.587793 2.072562 34 H 3.395276 2.302440 6.348828 3.352501 2.058585 35 H 4.377970 4.953660 6.936649 2.522896 5.184654 36 H 4.785747 3.911507 5.444643 3.097223 5.164591 37 H 3.825187 4.606197 7.062935 3.842029 5.932258 38 H 5.199111 4.597060 6.386025 0.976440 2.440798 39 H 6.456653 4.490665 4.496181 2.321714 3.855030 40 H 6.931655 2.570473 2.607487 5.836683 5.199620 41 H 8.349410 5.192344 2.596163 4.753849 5.450083 42 H 5.850953 3.408458 6.088375 4.873216 2.131039 43 H 2.447001 6.809590 11.099112 6.173047 6.681594 44 H 8.000599 6.350291 7.067634 4.610719 3.128575 45 H 4.433099 8.685770 12.660775 7.042588 7.965582 46 H 4.898829 7.437256 10.140937 3.976879 6.031563 47 H 6.776342 10.845210 14.520875 8.507257 9.645781 48 H 7.111679 9.896972 12.404839 6.229569 8.143388 6 7 8 9 10 6 N 0.000000 7 N 5.083075 0.000000 8 N 6.952865 2.253225 0.000000 9 N 7.606587 10.681091 12.678570 0.000000 10 C 3.224140 2.970450 4.485762 10.369980 0.000000 11 C 2.492988 4.448783 5.927510 10.041527 1.560073 12 C 3.572159 2.424719 3.605067 10.414007 1.545753 13 C 4.664677 3.411204 4.380864 11.812098 1.533405 14 C 3.019140 5.375728 7.006784 10.087216 2.549145 15 C 1.297662 4.884209 6.485515 8.865572 2.552639 16 C 5.515461 4.292282 4.646134 12.912448 2.575003 17 C 5.490904 3.698245 4.703268 12.204532 2.546235 18 C 1.376118 5.980565 7.747585 6.861636 4.431520 19 C 6.845320 5.212896 5.189229 14.208918 3.864438 20 C 6.825962 4.722355 5.238362 13.557961 3.841318 21 C 6.045864 2.196892 1.322757 12.265879 3.592403 22 C 2.313539 6.461636 7.933201 7.770885 4.805660 23 C 7.387936 5.367760 5.444602 14.479832 4.329658 24 C 2.451808 6.695831 8.596630 5.392256 5.540048 25 C 6.392462 1.322913 1.352325 11.723570 4.116084 26 C 3.740691 7.870442 9.662031 4.830552 6.826794 27 C 2.826854 6.505787 8.586179 4.832317 5.600698 28 C 4.874536 8.729379 10.589000 3.508875 7.925185 29 C 4.211457 7.516823 9.613520 3.510407 6.892624 30 C 5.067721 8.575504 10.571106 2.591160 7.958702 31 C 6.462398 9.707382 11.709090 1.162439 9.276137 32 H 3.327742 4.961390 6.080324 10.932584 2.142765 33 H 2.954557 2.728099 4.164341 9.436766 2.158645 34 H 4.049718 3.300329 3.916925 11.093459 2.193280 35 H 2.785958 5.282426 7.155275 9.300106 2.825161 36 H 4.056519 5.498362 6.956242 11.049973 2.763645 37 H 3.254101 6.380946 7.967006 10.131511 3.498593 38 H 3.777728 1.925355 4.054134 9.700547 1.932042 39 H 5.262236 3.551824 4.948329 11.501522 2.706500 40 H 7.577873 6.046840 5.740000 15.048857 4.727428 41 H 7.568133 5.301544 5.829120 13.968129 4.711482 42 H 6.396295 3.226000 2.151502 12.873334 4.000570 43 H 3.357287 7.318702 8.674097 7.742352 5.824566 44 H 7.096945 2.102347 2.148839 11.886099 4.950529 45 H 4.104011 8.277796 9.912100 5.632101 7.118155 46 H 2.444930 5.767683 7.928096 5.652854 4.819206 47 H 5.841530 9.676498 11.460650 3.490054 8.904331 48 H 4.841166 7.659112 9.815739 3.492970 7.220647 11 12 13 14 15 11 C 0.000000 12 C 2.543898 0.000000 13 C 2.523221 2.527035 0.000000 14 C 1.529567 3.900434 3.069628 0.000000 15 C 1.504414 2.901979 3.869074 2.485101 0.000000 16 C 3.157561 3.097307 1.394916 3.824117 4.485278 17 C 3.565949 3.638287 1.396209 3.623937 4.912819 18 C 3.671425 4.438458 5.901742 4.274170 2.218380 19 C 4.436440 4.399973 2.450150 4.842528 5.822599 20 C 4.739939 4.802976 2.440806 4.679255 6.165210 21 C 4.893597 2.531437 3.603687 6.108228 5.427297 22 C 3.911266 4.569738 6.185972 4.754900 2.436669 23 C 5.068178 5.084809 2.796360 5.178965 6.523635 24 C 4.935948 5.559369 7.037297 5.324627 3.581297 25 C 5.633599 3.473874 4.211673 6.558337 6.141739 26 C 6.165645 6.695131 8.331521 6.599641 4.727127 27 C 5.214511 5.811593 7.050129 5.366819 4.117585 28 C 7.356297 7.822830 9.434281 7.673216 5.973909 29 C 6.576297 7.078652 8.319391 6.637732 5.502619 30 C 7.537839 7.995300 9.434166 7.694667 6.303147 31 C 8.912045 9.317421 10.732982 9.000124 7.713592 32 H 1.094573 2.816024 2.629849 2.151244 2.108006 33 H 2.798953 1.093128 3.462967 4.144943 2.576351 34 H 2.760903 1.090029 2.831253 4.230328 3.115516 35 H 2.163581 4.177925 3.541236 1.090941 2.740113 36 H 2.170764 4.235756 2.696346 1.093022 3.440312 37 H 2.163395 4.699184 4.010647 1.093055 2.718642 38 H 3.219037 2.407524 2.731209 3.776467 3.743827 39 H 3.754062 3.871606 2.129346 3.632915 4.938606 40 H 5.147725 5.083963 3.426219 5.620498 6.463342 41 H 5.623717 5.711587 3.426258 5.385146 7.023334 42 H 5.082403 2.871511 3.911070 6.383727 5.610249 43 H 4.945875 5.446575 7.187414 5.796293 3.496817 44 H 6.481441 4.456798 5.009823 7.273574 6.979412 45 H 6.352642 6.869998 8.599409 6.907735 4.857672 46 H 4.559839 5.213130 6.203644 4.604465 3.708132 47 H 8.296550 8.724976 10.418665 8.649093 6.871380 48 H 7.039598 7.512420 8.569084 6.966336 6.133636 16 17 18 19 20 16 C 0.000000 17 C 2.370830 0.000000 18 C 6.636027 6.811000 0.000000 19 C 1.384511 2.782516 7.994649 0.000000 20 C 2.757634 1.391012 8.145554 2.424301 0.000000 21 C 3.731664 4.287602 6.816554 4.489412 4.968165 22 C 6.652301 7.287916 1.372823 8.004544 8.553550 23 C 2.367713 2.385563 8.641796 1.386634 1.385718 24 C 7.909659 7.790310 1.469620 9.260181 9.158674 25 C 4.868465 4.321545 7.245339 5.534893 5.046631 26 C 9.121521 9.147848 2.509727 10.486489 10.512998 27 C 8.108460 7.569862 2.479905 9.408971 8.940798 28 C 10.316289 10.141116 3.778348 11.673605 11.519071 29 C 9.428743 8.737522 3.759336 10.712028 10.097859 30 C 10.459619 9.962880 4.270504 11.781698 11.336341 31 C 11.804655 11.180041 5.699205 13.112148 12.543594 32 H 2.737059 3.848240 4.306413 3.965316 4.814152 33 H 4.134937 4.488033 3.615679 5.466164 5.743755 34 H 2.891683 4.127447 4.771000 4.169356 5.121758 35 H 4.557387 3.838258 4.084234 5.576648 4.990263 36 H 3.362657 2.994967 5.340606 4.143343 3.838151 37 H 4.538609 4.624573 4.295164 5.499218 5.569498 38 H 4.017306 2.902295 4.920631 5.072533 4.221569 39 H 3.350990 1.084197 6.601657 3.866640 2.149061 40 H 2.152549 3.865870 8.646605 1.083406 3.410364 41 H 3.841642 2.165544 8.914753 3.399810 1.084099 42 H 3.659605 4.779581 7.089100 4.345029 5.339446 43 H 7.570607 8.327194 2.219003 8.912158 9.579566 44 H 5.755360 4.870759 7.951354 6.316565 5.500914 45 H 9.244928 9.539873 2.743335 10.612666 10.879396 46 H 7.344903 6.609472 2.665951 8.600218 7.968655 47 H 11.248102 11.171504 4.654611 12.614343 12.548314 48 H 9.768547 8.819908 4.627224 10.996793 10.146689 21 22 23 24 25 21 C 0.000000 22 C 6.865370 0.000000 23 C 5.034261 8.842612 0.000000 24 C 7.809644 2.537810 9.794820 0.000000 25 C 2.087963 7.656316 5.589234 7.938255 0.000000 26 C 8.860864 3.027163 11.096145 1.402482 9.063222 27 C 7.964022 3.773351 9.752117 1.402075 7.737569 28 C 9.897014 4.409797 12.199396 2.423938 9.885968 29 C 9.099912 4.955236 10.985581 2.424430 8.681546 30 C 10.009933 5.216330 12.154650 2.801098 9.716405 31 C 11.235914 6.621416 13.424516 4.229818 10.792305 32 H 4.930154 4.212453 4.835361 5.685518 6.023396 33 H 3.204892 3.814920 6.126656 4.638847 3.869544 34 H 2.645419 4.587727 5.111630 6.034098 4.133729 35 H 6.388427 4.860777 5.730842 4.884368 6.510215 36 H 6.128464 5.779445 4.318561 6.387770 6.558233 37 H 6.990533 4.636655 5.932656 5.352352 7.578223 38 H 3.678132 5.655608 5.122423 5.609548 3.143112 39 H 4.679379 7.269692 3.373134 7.411568 4.271921 40 H 4.997402 8.505781 2.161841 9.976002 6.280267 41 H 5.756716 9.426411 2.144061 9.831617 5.516574 42 H 1.081221 6.931515 5.128329 8.198002 3.147714 43 H 7.601019 1.080640 9.813834 2.947276 8.461029 44 H 3.133524 8.476947 6.176838 8.503603 1.081383 45 H 9.019493 2.730973 11.340578 2.164020 9.448742 46 H 7.351552 4.035936 8.845518 2.145651 7.018193 47 H 10.754660 5.070996 13.190496 3.407458 10.803902 48 H 9.421711 5.897056 11.138240 3.408125 8.776020 26 27 28 29 30 26 C 0.000000 27 C 2.413791 0.000000 28 C 1.384454 2.787975 0.000000 29 C 2.788313 1.385372 2.425961 0.000000 30 C 2.411092 2.410780 1.402136 1.401017 0.000000 31 C 3.716748 3.717668 2.451706 2.452241 1.428721 32 H 6.805451 6.136437 8.072413 7.514970 8.387782 33 H 5.721078 4.944026 6.821009 6.181588 7.024177 34 H 7.062205 6.491921 8.281207 7.799214 8.611820 35 H 6.220030 4.672166 7.159065 5.857813 7.008520 36 H 7.680664 6.352877 8.737958 7.591684 8.703974 37 H 6.509372 5.543457 7.605514 6.793348 7.734122 38 H 6.934325 5.261316 7.787753 6.336881 7.531990 39 H 8.798654 7.011777 9.683952 8.086942 9.371947 40 H 11.143475 10.233260 12.379559 11.563744 12.577467 41 H 11.211161 9.483322 12.144340 10.562421 11.853861 42 H 9.180844 8.513778 10.297645 9.705815 10.541422 43 H 2.920380 4.319166 4.255571 5.319330 5.297531 44 H 9.627723 8.152771 10.338744 8.975148 10.043208 45 H 1.085031 3.403480 2.130730 3.873245 3.388033 46 H 3.391995 1.084236 3.872123 2.148120 3.397783 47 H 2.146965 3.872712 1.084750 3.408248 2.158094 48 H 3.873166 2.148190 3.408420 1.084864 2.156996 31 32 33 34 35 31 C 0.000000 32 H 9.787857 0.000000 33 H 8.341171 3.261739 0.000000 34 H 9.973244 2.603369 1.780094 0.000000 35 H 8.249966 3.058834 4.249778 4.735868 0.000000 36 H 9.982353 2.499377 4.712238 4.526208 1.776515 37 H 9.042639 2.476758 4.853553 4.871816 1.774492 38 H 8.698995 4.031749 2.587901 3.459655 3.476246 39 H 10.520369 4.305845 4.524079 4.585741 3.527433 40 H 13.934668 4.492632 6.144178 4.649081 6.449426 41 H 12.998084 5.792891 6.597543 6.122844 5.550140 42 H 11.813831 4.889343 3.590328 2.545347 6.821028 43 H 6.631964 5.145989 4.654087 5.368077 5.917911 44 H 11.022074 6.955340 4.763081 5.185871 7.106284 45 H 4.580462 6.837735 5.915691 7.074700 6.688107 46 H 4.597400 5.567265 4.465266 5.991376 3.810045 47 H 2.673269 8.950977 7.705335 9.117772 8.180190 48 H 2.674341 8.044115 6.678771 8.328720 6.072774 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977377 4.811929 0.000000 39 H 3.143755 4.689560 2.417410 0.000000 40 H 4.950507 6.148076 6.050189 4.949954 0.000000 41 H 4.505074 6.273573 4.772272 2.500861 4.298287 42 H 6.392332 7.163646 4.507837 5.346386 4.632179 43 H 6.816155 5.599026 6.649043 8.330286 9.345314 44 H 7.241551 8.324763 3.667315 4.656011 7.096514 45 H 7.994181 6.725733 7.455450 9.302806 11.180623 46 H 5.518047 4.926352 4.358685 5.995179 9.476949 47 H 9.725462 8.521645 8.815299 10.740913 13.282362 48 H 7.835241 7.203497 6.429798 8.063301 11.906407 41 42 43 44 45 41 H 0.000000 42 H 6.217408 0.000000 43 H 10.471596 7.594965 0.000000 44 H 5.780953 4.164692 9.283762 0.000000 45 H 11.649263 9.216731 2.258560 10.095854 0.000000 46 H 8.464614 7.965285 4.788841 7.408403 4.295501 47 H 13.195311 11.108022 4.705743 11.263721 2.454266 48 H 10.506725 10.117051 6.341158 8.950647 4.958072 46 47 48 46 H 0.000000 47 H 4.956869 0.000000 48 H 2.481875 4.303424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758222 0.0626011 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7329322394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000000 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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3066 1960. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 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 0.000001349 -0.000002363 -0.000000475 2 9 0.000000504 -0.000001820 0.000000188 3 9 -0.000000450 0.000001021 -0.000000002 4 8 -0.000001201 0.000001977 0.000001382 5 7 0.000000449 -0.000000361 0.000001962 6 7 -0.000001160 -0.000001095 -0.000000385 7 7 -0.000001568 0.000000084 0.000003565 8 7 -0.000000152 -0.000001408 0.000003676 9 7 -0.000001000 0.000001507 -0.000000453 10 6 -0.000000543 0.000000227 -0.000000267 11 6 0.000000637 -0.000000453 -0.000001904 12 6 -0.000000142 -0.000001493 0.000000597 13 6 0.000000481 0.000000057 0.000002178 14 6 -0.000000309 0.000001705 -0.000001250 15 6 0.000000322 -0.000000143 -0.000003203 16 6 0.000001460 0.000000021 -0.000001603 17 6 -0.000000371 0.000001490 0.000000169 18 6 0.000001956 -0.000000165 -0.000000473 19 6 -0.000001541 -0.000000469 -0.000001426 20 6 0.000000293 0.000001827 0.000000052 21 6 -0.000000017 -0.000001108 0.000003227 22 6 -0.000000378 -0.000002183 -0.000002393 23 6 0.000000064 0.000000308 0.000002008 24 6 -0.000000388 -0.000000621 -0.000001371 25 6 0.000001257 0.000000630 0.000002946 26 6 -0.000000608 -0.000000782 -0.000001977 27 6 0.000000002 0.000000435 0.000000915 28 6 0.000000240 -0.000000058 -0.000002359 29 6 -0.000000044 0.000001548 -0.000000644 30 6 -0.000000786 0.000000303 -0.000000087 31 6 0.000001483 0.000002200 -0.000000791 32 1 -0.000000046 -0.000001489 -0.000001310 33 1 0.000000264 -0.000001017 0.000000877 34 1 0.000000413 -0.000001739 0.000001110 35 1 -0.000000207 0.000001363 -0.000001843 36 1 -0.000000276 0.000000861 -0.000002280 37 1 0.000000383 0.000000280 -0.000003215 38 1 0.000000159 0.000000590 0.000001290 39 1 -0.000000656 0.000002250 0.000000372 40 1 0.000000518 -0.000001022 -0.000000185 41 1 -0.000000353 0.000002608 0.000000827 42 1 0.000000362 -0.000002727 0.000002922 43 1 0.000000428 -0.000002832 -0.000001562 44 1 -0.000000640 0.000001079 0.000004724 45 1 0.000000455 -0.000001951 -0.000001349 46 1 -0.000000545 0.000001446 -0.000000732 47 1 0.000000149 -0.000000910 -0.000001407 48 1 -0.000000244 0.000002393 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004724 RMS 0.000001410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001264 RMS 0.000000342 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.03D-10 DEPred=-3.54D-10 R= 8.55D-01 Trust test= 8.55D-01 RLast= 2.36D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00110 0.00293 0.00361 0.00404 0.00529 Eigenvalues --- 0.00763 0.00984 0.01255 0.01347 0.01508 Eigenvalues --- 0.01803 0.01851 0.01974 0.02059 0.02073 Eigenvalues --- 0.02135 0.02142 0.02158 0.02169 0.02177 Eigenvalues --- 0.02183 0.02189 0.02207 0.02212 0.02218 Eigenvalues --- 0.02239 0.02248 0.02269 0.02277 0.02291 Eigenvalues --- 0.02471 0.02488 0.02520 0.02906 0.03894 Eigenvalues --- 0.04825 0.04924 0.05476 0.05616 0.05636 Eigenvalues --- 0.05701 0.05831 0.06244 0.06408 0.06654 Eigenvalues --- 0.06998 0.08169 0.08619 0.09412 0.12598 Eigenvalues --- 0.14719 0.14862 0.15912 0.15959 0.16000 Eigenvalues --- 0.16000 0.16003 0.16003 0.16005 0.16007 Eigenvalues --- 0.16033 0.16099 0.16178 0.17055 0.17213 Eigenvalues --- 0.17749 0.19020 0.20187 0.21983 0.22257 Eigenvalues --- 0.22725 0.22829 0.23471 0.23811 0.24215 Eigenvalues --- 0.24325 0.24642 0.24887 0.24968 0.25026 Eigenvalues --- 0.25168 0.25596 0.25854 0.26525 0.26965 Eigenvalues --- 0.27569 0.28339 0.28811 0.29836 0.30423 Eigenvalues --- 0.31945 0.32974 0.33744 0.34444 0.34485 Eigenvalues --- 0.34499 0.34595 0.34800 0.35112 0.35342 Eigenvalues --- 0.35400 0.35412 0.35474 0.35509 0.35542 Eigenvalues --- 0.35588 0.35629 0.35797 0.35972 0.36042 Eigenvalues --- 0.36666 0.41534 0.41750 0.42499 0.42622 Eigenvalues --- 0.43023 0.44576 0.44953 0.45574 0.46405 Eigenvalues --- 0.46765 0.47331 0.47596 0.47644 0.48334 Eigenvalues --- 0.48570 0.48847 0.49304 0.50079 0.52303 Eigenvalues --- 0.53361 0.54130 0.56172 0.57083 0.61965 Eigenvalues --- 0.64257 0.66113 1.27386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.65545459D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09953046D-03 Quartic linear search produced a step of 0.12424. Iteration 1 RMS(Cart)= 0.00003993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30306 0.00000 0.00000 0.00001 0.00001 3.30307 R2 3.23395 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45223 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 -0.00000 2.05986 R24 2.63601 -0.00000 -0.00000 -0.00000 -0.00000 2.63601 R25 2.63845 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 0.00000 -0.00000 0.00000 0.00000 2.05041 R45 2.61797 0.00000 -0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 0.00000 -0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 -0.00000 0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93210 0.00000 0.00000 -0.00000 -0.00000 1.93210 A12 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 0.00000 1.94056 A16 1.96870 0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 -0.00000 0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87369 A21 1.94443 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A22 1.89390 0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 0.00000 -0.00000 -0.00000 -0.00000 1.89467 A25 1.94538 0.00000 0.00000 0.00000 0.00001 1.94538 A26 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 -0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 -0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89685 -0.00000 -0.00000 -0.00000 -0.00000 1.89685 A35 1.89180 -0.00000 -0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 -0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 0.00000 -0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 -0.00000 -0.00000 -0.00000 -0.00000 2.08240 A40 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04261 A41 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 -0.00000 0.00000 -0.00000 0.00000 2.13382 A43 2.05496 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 -0.00000 -0.00000 -0.00000 2.09437 A45 2.00052 -0.00000 -0.00000 -0.00000 -0.00000 2.00052 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 -0.00000 0.00000 0.00000 2.12337 A51 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12196 -0.00000 -0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 0.00000 -0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14396 -0.00000 -0.00000 -0.00000 -0.00001 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00001 2.21169 A57 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06918 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 -0.00000 -0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08428 -0.00000 -0.00000 0.00000 -0.00000 2.08428 A65 2.07316 -0.00000 -0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 -0.00000 0.00000 0.00000 2.12280 A68 2.15756 0.00000 -0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 -0.00000 -0.00000 0.00000 0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 -0.00000 -0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 0.00000 -0.00000 0.00000 0.00000 2.09127 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 -0.00000 -0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 0.00000 -0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09172 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A81 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A82 2.09450 0.00000 -0.00000 0.00000 -0.00000 2.09450 A83 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14098 0.00000 -0.00000 0.00000 0.00000 3.14099 A85 3.14124 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 -0.00000 0.00001 0.00001 0.00654 D2 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D3 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 -0.00001 -0.00001 3.13332 D5 -2.80377 -0.00000 -0.00000 0.00001 0.00000 -2.80376 D6 -0.72376 0.00000 -0.00001 0.00001 0.00000 -0.72376 D7 1.39850 0.00000 -0.00000 0.00001 0.00001 1.39850 D8 3.10330 0.00000 -0.00000 -0.00000 -0.00001 3.10329 D9 0.00093 0.00000 0.00000 0.00001 0.00001 0.00094 D10 -0.98958 0.00000 0.00000 -0.00001 -0.00001 -0.98960 D11 1.09531 -0.00000 -0.00000 -0.00002 -0.00002 1.09529 D12 -3.12678 -0.00000 -0.00000 -0.00002 -0.00002 -3.12680 D13 2.10349 0.00000 -0.00000 -0.00003 -0.00003 2.10346 D14 -2.09480 -0.00000 -0.00000 -0.00003 -0.00004 -2.09484 D15 -0.03370 -0.00000 -0.00000 -0.00003 -0.00004 -0.03374 D16 -0.00619 0.00000 -0.00000 -0.00000 -0.00000 -0.00619 D17 -3.14054 -0.00000 -0.00000 -0.00001 -0.00001 -3.14054 D18 -3.10330 0.00000 0.00000 0.00001 0.00001 -3.10328 D19 0.04555 -0.00000 0.00000 0.00001 0.00001 0.04556 D20 -0.00668 -0.00000 -0.00000 -0.00001 -0.00001 -0.00669 D21 -3.12327 0.00000 -0.00000 0.00000 0.00000 -3.12326 D22 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D23 -3.13439 -0.00000 -0.00000 0.00000 0.00000 -3.13439 D24 0.00464 -0.00000 0.00000 -0.00001 -0.00001 0.00463 D25 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D26 0.00836 -0.00000 0.00000 -0.00000 -0.00000 0.00836 D27 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00822 0.00000 -0.00000 0.00001 0.00001 -0.00821 D29 3.13856 -0.00000 0.00000 0.00000 0.00000 3.13856 D30 -0.91554 -0.00000 -0.00000 0.00000 -0.00000 -0.91554 D31 1.25027 -0.00000 -0.00000 -0.00000 -0.00000 1.25027 D32 -2.98392 -0.00000 -0.00000 0.00000 -0.00000 -2.98392 D33 -2.98614 0.00000 -0.00000 0.00000 -0.00000 -2.98614 D34 -0.82033 0.00000 -0.00000 -0.00000 -0.00000 -0.82034 D35 1.22867 0.00000 -0.00000 0.00000 0.00000 1.22867 D36 1.18098 -0.00000 -0.00000 -0.00000 -0.00000 1.18098 D37 -2.93639 -0.00000 -0.00000 -0.00000 -0.00001 -2.93640 D38 -0.88739 0.00000 -0.00000 -0.00000 -0.00000 -0.88740 D39 1.16968 -0.00000 0.00000 -0.00000 0.00000 1.16969 D40 -0.91475 0.00000 0.00000 0.00000 0.00001 -0.91474 D41 -3.01567 -0.00000 0.00000 0.00000 0.00001 -3.01566 D42 -3.06226 -0.00000 0.00000 0.00000 0.00000 -3.06226 D43 1.13650 0.00000 0.00000 0.00001 0.00001 1.13651 D44 -0.96442 -0.00000 0.00000 0.00000 0.00001 -0.96442 D45 -0.95674 -0.00000 0.00000 0.00000 0.00000 -0.95674 D46 -3.04117 0.00000 0.00000 0.00001 0.00001 -3.04116 D47 1.14109 -0.00000 0.00000 0.00001 0.00001 1.14110 D48 -3.09023 0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 0.00000 0.00000 0.00001 0.00001 0.05675 D50 1.13269 0.00000 0.00000 0.00000 0.00000 1.13269 D51 -2.00353 0.00000 0.00000 0.00001 0.00001 -2.00352 D52 -0.97994 -0.00000 0.00000 -0.00000 -0.00000 -0.97994 D53 2.16703 -0.00000 0.00000 0.00000 0.00001 2.16704 D54 1.12573 -0.00000 0.00000 -0.00002 -0.00002 1.12571 D55 -0.97614 -0.00000 -0.00000 -0.00002 -0.00002 -0.97617 D56 -3.06613 -0.00000 -0.00000 -0.00002 -0.00002 -3.06615 D57 -1.06768 -0.00000 0.00000 -0.00002 -0.00002 -1.06770 D58 3.11363 -0.00000 -0.00000 -0.00002 -0.00002 3.11361 D59 1.02365 -0.00000 0.00000 -0.00002 -0.00002 1.02363 D60 -3.11749 0.00000 -0.00000 -0.00002 -0.00002 -3.11751 D61 1.06382 -0.00000 -0.00000 -0.00002 -0.00002 1.06380 D62 -1.02616 -0.00000 -0.00000 -0.00002 -0.00002 -1.02619 D63 1.92726 0.00000 -0.00001 -0.00001 -0.00002 1.92724 D64 -1.24104 -0.00000 -0.00001 -0.00002 -0.00003 -1.24106 D65 -2.17863 0.00000 -0.00001 -0.00001 -0.00002 -2.17864 D66 0.93626 -0.00000 -0.00001 -0.00002 -0.00003 0.93623 D67 -0.11104 -0.00000 -0.00001 -0.00001 -0.00002 -0.11105 D68 3.00385 -0.00000 -0.00001 -0.00002 -0.00003 3.00383 D69 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D70 -3.14118 0.00000 0.00000 0.00001 0.00001 -3.14118 D71 3.13620 0.00000 -0.00000 0.00000 -0.00000 3.13620 D72 -0.00475 0.00000 -0.00000 0.00000 0.00000 -0.00475 D73 3.14038 -0.00000 -0.00000 -0.00001 -0.00001 3.14037 D74 0.00736 -0.00000 -0.00000 -0.00001 -0.00001 0.00735 D75 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12921 -0.00000 0.00000 -0.00000 -0.00000 -3.12921 D77 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 -0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 0.00000 -0.00000 0.00000 0.00000 3.13241 D84 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00816 D85 0.00174 -0.00000 -0.00000 0.00000 0.00000 0.00175 D86 -3.13558 -0.00000 -0.00000 0.00001 0.00000 -3.13557 D87 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D88 0.00168 0.00000 -0.00000 0.00001 0.00001 0.00169 D89 -3.04734 0.00000 -0.00001 0.00007 0.00006 -3.04727 D90 0.09484 0.00000 -0.00001 0.00007 0.00006 0.09490 D91 0.09876 -0.00000 -0.00001 0.00007 0.00006 0.09882 D92 -3.04226 0.00000 -0.00001 0.00007 0.00006 -3.04219 D93 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D95 -0.00012 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00181 -0.00000 -0.00000 0.00000 0.00000 -0.00181 D100 3.13818 0.00000 -0.00000 0.00000 0.00000 3.13818 D101 -3.13666 0.00000 -0.00000 0.00000 0.00000 -3.13666 D102 0.01225 0.00000 -0.00000 0.00001 0.00001 0.01226 D103 0.00435 -0.00000 -0.00000 0.00000 0.00000 0.00435 D104 -3.12992 -0.00000 -0.00000 0.00001 0.00001 -3.12992 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13752 D106 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00351 D108 3.14008 0.00000 0.00000 -0.00000 -0.00000 3.14008 D109 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 0.00000 -0.00000 0.00000 0.00000 -3.14035 D111 3.13215 0.00000 0.00000 -0.00001 -0.00000 3.13214 D112 -0.00596 0.00000 0.00000 -0.00000 -0.00000 -0.00597 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 -0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00162 -0.00000 -0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 -0.00000 0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.657353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.709360 2.571357 2 9 0 -3.564326 -1.101318 1.742750 3 9 0 -7.000674 -1.092402 -1.427687 4 8 0 -0.861643 0.273275 -1.259823 5 7 0 -2.120046 2.033941 0.719809 6 7 0 1.546539 -1.026244 0.237142 7 7 0 -1.816518 2.732689 -0.393871 8 7 0 -3.498937 3.733017 0.722298 9 7 0 8.638026 0.955843 -1.671343 10 6 0 -1.551093 -0.214885 -0.139042 11 6 0 -0.886736 -1.567989 0.262920 12 6 0 -1.421518 0.801592 1.018255 13 6 0 -3.028172 -0.455082 -0.473503 14 6 0 -0.802826 -2.519099 -0.932036 15 6 0 0.476083 -1.389289 0.874516 16 6 0 -3.962145 -0.883054 0.470065 17 6 0 -3.505835 -0.255461 -1.770188 18 6 0 2.646849 -0.972266 1.061829 19 6 0 -5.298114 -1.104183 0.181683 20 6 0 -4.838148 -0.464487 -2.111011 21 6 0 -3.125264 2.640865 1.368253 22 6 0 2.399014 -1.310641 2.369010 23 6 0 -5.713745 -0.885727 -1.123031 24 6 0 3.941190 -0.567681 0.495462 25 6 0 -2.673200 3.739738 -0.348635 26 6 0 5.121322 -0.599022 1.252600 27 6 0 4.005365 -0.136870 -0.837240 28 6 0 6.329454 -0.207958 0.701056 29 6 0 5.208840 0.255835 -1.399992 30 6 0 6.380230 0.223407 -0.632109 31 6 0 7.624990 0.627168 -1.205515 32 1 0 -1.531961 -2.012255 1.027382 33 1 0 -0.362416 1.029531 1.164113 34 1 0 -1.834763 0.404911 1.945636 35 1 0 -0.143720 -2.105529 -1.696687 36 1 0 -1.792633 -2.678778 -1.367331 37 1 0 -0.405935 -3.486509 -0.613656 38 1 0 -1.052403 1.228870 -1.322119 39 1 0 -2.797177 0.065959 -2.525156 40 1 0 -5.986657 -1.434831 0.950024 41 1 0 -5.197103 -0.306575 -3.121696 42 1 0 -3.540134 2.262427 2.292216 43 1 0 3.081819 -1.342928 3.205980 44 1 0 -2.693138 4.502151 -1.115262 45 1 0 5.103120 -0.938244 2.283080 46 1 0 3.092950 -0.114196 -1.422520 47 1 0 7.237101 -0.236809 1.294374 48 1 0 5.248558 0.589271 -2.431579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432261 0.000000 3 F 8.740790 4.675493 0.000000 4 O 4.604012 4.267253 6.291339 0.000000 5 N 5.065690 3.600306 6.181123 2.932997 0.000000 6 N 2.560130 5.328550 8.708093 3.119134 4.800162 7 N 5.924243 4.724361 6.524995 2.776756 1.349319 8 N 7.146156 4.941294 6.337923 4.780579 2.188196 9 N 9.347197 12.836874 15.774143 9.533046 11.073212 10 C 3.855066 2.894825 5.668207 1.403493 2.473571 11 C 2.831674 3.094700 6.361176 2.389483 3.834540 12 C 3.663336 2.955941 6.379406 2.404625 1.447652 13 C 5.009718 2.369991 4.134901 2.417158 2.905843 14 C 3.915584 4.097617 6.379220 2.812162 5.019346 15 C 1.747907 4.142665 7.828804 3.018118 4.299108 16 C 5.222592 1.351158 3.588585 3.733996 3.458983 17 C 6.249043 3.613811 3.609941 2.744410 3.655388 18 C 2.535926 6.249720 9.964277 4.387591 5.646020 19 C 6.528532 2.333014 2.342845 4.863908 4.498613 20 C 7.393889 4.108485 2.353237 4.132966 4.652286 21 C 5.947044 3.786417 6.064105 4.199553 1.341379 22 C 1.711330 5.999787 10.139855 5.129240 5.859010 23 C 7.487974 3.588758 1.338550 4.990480 4.983492 24 C 3.976783 7.627140 11.121970 5.182223 6.599799 25 C 7.065243 5.348254 6.575786 4.016014 2.087414 26 C 4.701654 8.713957 12.424578 6.547446 7.723586 27 C 4.970651 8.055231 11.063207 4.902506 6.682626 28 C 6.075739 9.988499 13.527975 7.469171 8.741883 29 C 6.288122 9.417385 12.283759 6.072126 7.833759 30 C 6.762368 10.309658 13.468960 7.269198 8.795477 31 C 8.187131 11.699604 14.728079 8.494182 10.032528 32 H 2.769450 2.339245 6.064677 3.302163 4.100262 33 H 3.273064 3.889418 7.435489 2.587782 2.072561 34 H 3.395266 2.302450 6.348849 3.352500 2.058586 35 H 4.377986 4.953657 6.936613 2.522889 5.184644 36 H 4.785752 3.911506 5.444623 3.097243 5.164598 37 H 3.825196 4.606216 7.062929 3.842027 5.932257 38 H 5.199102 4.597059 6.386029 0.976439 2.440793 39 H 6.456648 4.490666 4.496179 2.321710 3.855031 40 H 6.931663 2.570473 2.607489 5.836679 5.199621 41 H 8.349404 5.192342 2.596163 4.753842 5.450088 42 H 5.850950 3.408412 6.088340 4.873194 2.131037 43 H 2.446998 6.809601 11.099112 6.173039 6.681593 44 H 8.000591 6.350281 7.067638 4.610712 3.128575 45 H 4.433102 8.685803 12.660781 7.042609 7.965665 46 H 4.898824 7.437249 10.140914 3.976859 6.031533 47 H 6.776345 10.845241 14.520877 8.507277 9.645861 48 H 7.111677 9.896972 12.404818 6.229561 8.143381 6 7 8 9 10 6 N 0.000000 7 N 5.083101 0.000000 8 N 6.952897 2.253225 0.000000 9 N 7.606587 10.681133 12.678646 0.000000 10 C 3.224150 2.970451 4.485748 10.369990 0.000000 11 C 2.492987 4.448786 5.927502 10.041524 1.560074 12 C 3.572183 2.424718 3.605067 10.414037 1.545753 13 C 4.664679 3.411206 4.380837 11.812100 1.533402 14 C 3.019124 5.375729 7.006767 10.087194 2.549145 15 C 1.297661 4.884212 6.485520 8.865571 2.552640 16 C 5.515466 4.292283 4.646105 12.912455 2.575002 17 C 5.490899 3.698253 4.703242 12.204523 2.546233 18 C 1.376119 5.980585 7.747622 6.861636 4.431527 19 C 6.845322 5.212903 5.189201 14.208920 3.864438 20 C 6.825953 4.722367 5.238336 13.557947 3.841314 21 C 6.045895 2.196891 1.322757 12.265946 3.592389 22 C 2.313538 6.461636 7.933219 7.770886 4.805658 23 C 7.387932 5.367772 5.444576 14.479826 4.329657 24 C 2.451807 6.695861 8.596682 5.392257 5.540057 25 C 6.392490 1.322913 1.352325 11.723628 4.116078 26 C 3.740688 7.870501 9.662124 4.830554 6.826811 27 C 2.826855 6.505787 8.586194 4.832318 5.600696 28 C 4.874534 8.729441 10.589098 3.508877 7.925203 29 C 4.211458 7.516830 9.613547 3.510407 6.892624 30 C 5.067720 8.575543 10.571174 2.591161 7.958712 31 C 6.462399 9.707423 11.709163 1.162439 9.276148 32 H 3.327742 4.961393 6.080314 10.932583 2.142767 33 H 2.954589 2.728090 4.164349 9.436800 2.158643 34 H 4.049736 3.300329 3.916927 11.093484 2.193285 35 H 2.785952 5.282417 7.155249 9.300092 2.825153 36 H 4.056510 5.498378 6.956230 11.049957 2.763658 37 H 3.254061 6.380946 7.966993 10.131457 3.498595 38 H 3.777742 1.925353 4.054123 9.700563 1.932043 39 H 5.262231 3.551833 4.948307 11.501511 2.706500 40 H 7.577875 6.046845 5.739971 15.048862 4.727427 41 H 7.568120 5.301557 5.829096 13.968107 4.711478 42 H 6.396322 3.225998 2.151505 12.873404 4.000547 43 H 3.357287 7.318694 8.674113 7.742356 5.824562 44 H 7.096972 2.102348 2.148839 11.886160 4.950526 45 H 4.104007 8.277874 9.912219 5.632104 7.118179 46 H 2.444932 5.767647 7.928068 5.652855 4.819189 47 H 5.841527 9.676575 11.460772 3.490056 8.904354 48 H 4.841168 7.659099 9.815740 3.492968 7.220641 11 12 13 14 15 11 C 0.000000 12 C 2.543901 0.000000 13 C 2.523218 2.527035 0.000000 14 C 1.529566 3.900436 3.069623 0.000000 15 C 1.504414 2.901984 3.869071 2.485097 0.000000 16 C 3.157560 3.097310 1.394914 3.824111 4.485279 17 C 3.565941 3.638289 1.396210 3.623923 4.912810 18 C 3.671425 4.438477 5.901744 4.274160 2.218381 19 C 4.436436 4.399980 2.450150 4.842517 5.822599 20 C 4.739929 4.802980 2.440806 4.679235 6.165200 21 C 4.893589 2.531436 3.603662 6.108213 5.427303 22 C 3.911266 4.569742 6.185969 4.754898 2.436670 23 C 5.068171 5.084816 2.796362 5.178949 6.523630 24 C 4.935946 5.559394 7.037299 5.324609 3.581296 25 C 5.633597 3.473874 4.211664 6.558330 6.141743 26 C 6.165641 6.695178 8.331531 6.599611 4.727125 27 C 5.214510 5.811595 7.050122 5.366815 4.117583 28 C 7.356293 7.822876 9.434290 7.673186 5.973908 29 C 6.576295 7.078659 8.319384 6.637723 5.502618 30 C 7.537836 7.995328 9.434169 7.694646 6.303146 31 C 8.912042 9.317451 10.732986 9.000104 7.713592 32 H 1.094573 2.816028 2.629846 2.151243 2.108008 33 H 2.798958 1.093128 3.462964 4.144945 2.576361 34 H 2.760909 1.090029 2.831262 4.230333 3.115520 35 H 2.163581 4.177922 3.541218 1.090941 2.740117 36 H 2.170765 4.235767 2.696351 1.093023 3.440311 37 H 2.163394 4.699186 4.010651 1.093055 2.718629 38 H 3.219039 2.407522 2.731210 3.776470 3.743826 39 H 3.754056 3.871609 2.129348 3.632904 4.938598 40 H 5.147722 5.083968 3.426218 5.620489 6.463342 41 H 5.623705 5.711591 3.426258 5.385123 7.023321 42 H 5.082385 2.871506 3.911030 6.383701 5.610250 43 H 4.945876 5.446573 7.187410 5.796294 3.496817 44 H 6.481441 4.456798 5.009817 7.273569 6.979416 45 H 6.352637 6.870059 8.599425 6.907696 4.857670 46 H 4.559838 5.213106 6.203626 4.604476 3.708130 47 H 8.296546 8.725034 10.418679 8.649056 6.871379 48 H 7.039598 7.512414 8.569073 6.966336 6.133635 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636034 6.810995 0.000000 19 C 1.384512 2.782516 7.994654 0.000000 20 C 2.757631 1.391011 8.145547 2.424299 0.000000 21 C 3.731637 4.287581 6.816589 4.489389 4.968145 22 C 6.652306 7.287909 1.372822 8.004549 8.553542 23 C 2.367712 2.385564 8.641795 1.386633 1.385719 24 C 7.909666 7.790304 1.469619 9.260185 9.158664 25 C 4.868455 4.321540 7.245365 5.534888 5.046631 26 C 9.121536 9.147848 2.509726 10.486501 10.512994 27 C 8.108456 7.569847 2.479903 9.408965 8.940780 28 C 10.316304 10.141115 3.778347 11.673616 11.519066 29 C 9.428741 8.737507 3.759334 10.712022 10.097841 30 C 10.459626 9.962872 4.270503 11.781700 11.336329 31 C 11.804662 11.180034 5.699205 13.112151 12.543582 32 H 2.737059 3.848234 4.306416 3.965313 4.814143 33 H 4.134941 4.488030 3.615705 5.466170 5.743754 34 H 2.891698 4.127459 4.771014 4.169375 5.121773 35 H 4.557371 3.838225 4.084235 5.576625 4.990225 36 H 3.362652 2.994966 5.340600 4.143331 3.838139 37 H 4.538619 4.624567 4.295132 5.499223 5.569488 38 H 4.017306 2.902298 4.920637 5.072536 4.221573 39 H 3.350989 1.084197 6.601651 3.866639 2.149059 40 H 2.152549 3.865870 8.646611 1.083406 3.410363 41 H 3.841640 2.165542 8.914741 3.399809 1.084099 42 H 3.659560 4.779546 7.089135 4.344986 5.339411 43 H 7.570611 8.327186 2.219003 8.912162 9.579558 44 H 5.755352 4.870758 7.951379 6.316562 5.500917 45 H 9.244950 9.539878 2.743333 10.612684 10.879398 46 H 7.344888 6.609447 2.665948 8.600203 7.968629 47 H 11.248122 11.171507 4.654610 12.614358 12.548312 48 H 9.768538 8.819888 4.627223 10.996782 10.146666 21 22 23 24 25 21 C 0.000000 22 C 6.865389 0.000000 23 C 5.034241 8.842611 0.000000 24 C 7.809692 2.537810 9.794817 0.000000 25 C 2.087963 7.656323 5.589234 7.938294 0.000000 26 C 8.860949 3.027166 11.096148 1.402481 9.063298 27 C 7.964037 3.773347 9.752106 1.402074 7.737574 28 C 9.897102 4.409800 12.199398 2.423938 9.886048 29 C 9.099936 4.955234 10.985569 2.424430 8.681560 30 C 10.009993 5.216330 12.154645 2.801099 9.716457 31 C 11.235978 6.621417 13.424511 4.229819 10.792361 32 H 4.930145 4.212457 4.835355 5.685518 6.023394 33 H 3.204902 3.814928 6.126660 4.638879 3.869542 34 H 2.645421 4.587727 5.111649 6.034118 4.133730 35 H 6.388405 4.860786 5.730809 4.884361 6.510197 36 H 6.128452 5.779442 4.318545 6.387758 6.558238 37 H 6.990523 4.636641 5.932653 5.352307 7.578217 38 H 3.678122 5.655602 5.122428 5.609560 3.143105 39 H 4.679361 7.269683 3.373134 7.411560 4.271917 40 H 4.997378 8.505788 2.161841 9.976007 6.280261 41 H 5.756697 9.426399 2.144062 9.831603 5.516576 42 H 1.081221 6.931536 5.128291 8.198051 3.147716 43 H 7.601034 1.080640 9.813833 2.947276 8.461030 44 H 3.133524 8.476952 6.176841 8.503642 1.081383 45 H 9.019602 2.730980 11.340587 2.164019 9.448840 46 H 7.351527 4.035929 8.845497 2.145650 7.018157 47 H 10.754770 5.071000 13.190502 3.407458 10.804003 48 H 9.421712 5.897052 11.138223 3.408126 8.776010 26 27 28 29 30 26 C 0.000000 27 C 2.413789 0.000000 28 C 1.384455 2.787974 0.000000 29 C 2.788312 1.385373 2.425960 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716749 3.717669 2.451706 2.452242 1.428722 32 H 6.805449 6.136438 8.072412 7.514970 8.387781 33 H 5.721136 4.944028 6.821065 6.181596 7.024209 34 H 7.062245 6.491920 8.281246 7.799218 8.611842 35 H 6.220011 4.672170 7.159045 5.857812 7.008508 36 H 7.680639 6.352880 8.737933 7.591683 8.703960 37 H 6.509307 5.543432 7.605448 6.793317 7.734071 38 H 6.934353 5.261309 7.787781 6.336878 7.532005 39 H 8.798652 7.011760 9.683949 8.086925 9.371937 40 H 11.143489 10.233256 12.379572 11.563740 12.577472 41 H 11.211151 9.483299 12.144327 10.562397 11.853842 42 H 9.180932 8.513793 10.297736 9.705841 10.541484 43 H 2.920388 4.319161 4.255578 5.319327 5.297533 44 H 9.627799 8.152776 10.338825 8.975162 10.043261 45 H 1.085031 3.403478 2.130731 3.873244 3.388034 46 H 3.391993 1.084236 3.872122 2.148120 3.397784 47 H 2.146966 3.872710 1.084749 3.408247 2.158093 48 H 3.873165 2.148191 3.408418 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787857 0.000000 33 H 8.341204 3.261747 0.000000 34 H 9.973269 2.603377 1.780094 0.000000 35 H 8.249954 3.058834 4.249777 4.735869 0.000000 36 H 9.982339 2.499371 4.712249 4.526219 1.776515 37 H 9.042588 2.476765 4.853553 4.871824 1.774491 38 H 8.699011 4.031752 2.587888 3.459655 3.476237 39 H 10.520360 4.305842 4.524073 4.585751 3.527400 40 H 13.934674 4.492629 6.144185 4.649098 6.449406 41 H 12.998065 5.792880 6.597541 6.122858 5.550096 42 H 11.813898 4.889321 3.590340 2.545343 6.820998 43 H 6.631967 5.145994 4.654088 5.368071 5.917923 44 H 11.022132 6.955339 4.763077 5.185873 7.106267 45 H 4.580463 6.837732 5.915767 7.074755 6.688081 46 H 4.597402 5.567266 4.465236 5.991352 3.810066 47 H 2.673268 8.950975 7.705403 9.117822 8.180164 48 H 2.674340 8.044116 6.678762 8.328712 6.072782 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977399 4.811927 0.000000 39 H 3.143763 4.689552 2.417416 0.000000 40 H 4.950493 6.148084 6.050190 4.949953 0.000000 41 H 4.505060 6.273559 4.772275 2.500857 4.298287 42 H 6.392304 7.163627 4.507822 5.346357 4.632134 43 H 6.816154 5.599017 6.649031 8.330275 9.345322 44 H 7.241560 8.324758 3.667311 4.656010 7.096509 45 H 7.994146 6.725654 7.455488 9.302809 11.180643 46 H 5.518066 4.926352 4.358653 5.995153 9.476935 47 H 9.725430 8.521569 8.815335 10.740913 13.282380 48 H 7.835250 7.203480 6.429783 8.063279 11.906398 41 42 43 44 45 41 H 0.000000 42 H 6.217376 0.000000 43 H 10.471584 7.594985 0.000000 44 H 5.780957 4.164694 9.283760 0.000000 45 H 11.649258 9.216844 2.258578 10.095953 0.000000 46 H 8.464584 7.965262 4.788833 7.408366 4.295499 47 H 13.195301 11.108135 4.705753 11.263824 2.454267 48 H 10.506695 10.117055 6.341154 8.950634 4.958071 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481877 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758226 0.0626009 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7329916886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000001 0.000000 -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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2228. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2528 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000232 -0.000001815 -0.000001735 2 9 0.000000313 -0.000001712 -0.000000258 3 9 -0.000000818 0.000000928 0.000000021 4 8 0.000000070 0.000001139 0.000000472 5 7 -0.000000849 -0.000000002 0.000002467 6 7 -0.000000726 0.000000045 -0.000000297 7 7 -0.000000034 0.000000844 0.000003177 8 7 0.000000670 -0.000001042 0.000004414 9 7 -0.000001011 0.000001573 -0.000000253 10 6 -0.000000268 -0.000000377 0.000000655 11 6 0.000000301 0.000000064 -0.000001436 12 6 0.000000391 -0.000001480 0.000000464 13 6 -0.000000318 0.000000196 -0.000000040 14 6 -0.000000239 0.000000966 -0.000002022 15 6 0.000000710 -0.000001169 -0.000001754 16 6 0.000000870 -0.000000492 0.000000003 17 6 -0.000000197 0.000001600 0.000000518 18 6 0.000000627 -0.000000840 -0.000001332 19 6 -0.000001002 -0.000000424 -0.000000799 20 6 -0.000000475 0.000001644 0.000000346 21 6 0.000000178 -0.000002120 0.000003072 22 6 0.000000391 -0.000002371 -0.000001460 23 6 0.000000863 0.000000775 0.000000994 24 6 0.000000059 -0.000000355 -0.000001233 25 6 -0.000000200 -0.000000207 0.000002910 26 6 0.000000382 -0.000000723 -0.000001672 27 6 -0.000000159 0.000000887 -0.000000465 28 6 -0.000000420 -0.000000351 -0.000001445 29 6 -0.000000038 0.000001322 -0.000000248 30 6 -0.000000325 0.000000702 -0.000000716 31 6 0.000000809 0.000001844 -0.000000965 32 1 0.000000385 -0.000001189 -0.000001400 33 1 0.000000183 -0.000000993 0.000001125 34 1 0.000000208 -0.000001826 0.000000864 35 1 -0.000000255 0.000001452 -0.000001756 36 1 -0.000000169 0.000001051 -0.000002119 37 1 0.000000136 0.000000438 -0.000003144 38 1 -0.000000164 0.000001198 0.000001456 39 1 -0.000000513 0.000002129 0.000000621 40 1 0.000000445 -0.000001131 -0.000000062 41 1 -0.000000446 0.000002611 0.000000708 42 1 0.000000164 -0.000002057 0.000002799 43 1 0.000000726 -0.000002755 -0.000001561 44 1 -0.000000506 0.000001075 0.000004615 45 1 0.000000431 -0.000001942 -0.000001344 46 1 -0.000000235 0.000001402 -0.000000667 47 1 0.000000272 -0.000000903 -0.000001210 48 1 -0.000000451 0.000002393 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004615 RMS 0.000001297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000781 RMS 0.000000174 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= -1.10D-10 DEPred=-8.66D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.72D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 ITU= 0 Eigenvalues --- 0.00140 0.00256 0.00313 0.00369 0.00535 Eigenvalues --- 0.00720 0.00988 0.01266 0.01441 0.01514 Eigenvalues --- 0.01803 0.01849 0.01974 0.02060 0.02073 Eigenvalues --- 0.02136 0.02142 0.02146 0.02176 0.02180 Eigenvalues --- 0.02183 0.02200 0.02211 0.02215 0.02238 Eigenvalues --- 0.02248 0.02268 0.02276 0.02291 0.02436 Eigenvalues --- 0.02469 0.02516 0.02572 0.02913 0.03905 Eigenvalues --- 0.04860 0.04922 0.05478 0.05615 0.05682 Eigenvalues --- 0.05691 0.05840 0.06447 0.06525 0.06654 Eigenvalues --- 0.07016 0.08210 0.08567 0.09408 0.12592 Eigenvalues --- 0.14422 0.14915 0.15952 0.15967 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16066 0.16098 0.16185 0.16963 0.17422 Eigenvalues --- 0.17970 0.19077 0.20197 0.21980 0.22075 Eigenvalues --- 0.22701 0.22766 0.23450 0.24022 0.24191 Eigenvalues --- 0.24235 0.24644 0.24913 0.24932 0.25017 Eigenvalues --- 0.25184 0.25587 0.25860 0.26443 0.27180 Eigenvalues --- 0.27763 0.28511 0.28963 0.29961 0.30664 Eigenvalues --- 0.31834 0.33065 0.33617 0.34446 0.34479 Eigenvalues --- 0.34495 0.34543 0.34791 0.35112 0.35332 Eigenvalues --- 0.35397 0.35413 0.35469 0.35509 0.35537 Eigenvalues --- 0.35617 0.35657 0.35738 0.35953 0.36115 Eigenvalues --- 0.36406 0.41381 0.41723 0.42432 0.42563 Eigenvalues --- 0.43061 0.44164 0.45088 0.45625 0.46276 Eigenvalues --- 0.46752 0.47085 0.47589 0.47667 0.47987 Eigenvalues --- 0.48571 0.48882 0.49122 0.49845 0.52350 Eigenvalues --- 0.53361 0.54097 0.56304 0.57105 0.61811 Eigenvalues --- 0.64532 0.65882 1.27526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.63978028D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39699749D-03 Quartic linear search produced a step of -0.09390. Iteration 1 RMS(Cart)= 0.00005942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 -0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 -0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 -0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63601 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 -0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65030 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 0.00000 0.00000 2.61624 R44 2.05041 0.00000 -0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 -0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 -0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 0.00000 -0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 0.00000 0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 -0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93210 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 -0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 0.00000 0.00000 -0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87369 -0.00000 -0.00000 0.00000 0.00000 1.87369 A21 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 0.00000 0.00000 1.87786 A24 1.89467 0.00000 0.00000 -0.00000 -0.00000 1.89466 A25 1.94538 -0.00000 -0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 -0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 -0.00000 0.00000 0.00000 1.93082 A32 1.92059 0.00000 -0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89685 -0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 -0.00000 -0.00000 0.00000 0.00000 2.10992 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 0.00000 0.00000 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1.92226 A58 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 0.00000 -0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 -0.00000 -0.00000 2.12862 A63 2.12574 -0.00000 -0.00000 0.00000 0.00000 2.12574 A64 2.08428 0.00000 0.00000 -0.00000 -0.00000 2.08428 A65 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 -0.00000 0.00000 0.00000 2.12281 A68 2.15755 0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 -0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 -0.00000 -0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 -0.00000 -0.00000 0.00000 0.00000 2.10944 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 0.00000 -0.00000 0.00000 0.00000 2.09127 A76 2.09989 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-5.172373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709305 2.571364 2 9 0 -3.564332 -1.101340 1.742735 3 9 0 -7.000656 -1.092416 -1.427729 4 8 0 -0.861639 0.273317 -1.259797 5 7 0 -2.120072 2.033939 0.719850 6 7 0 1.546547 -1.026239 0.237138 7 7 0 -1.816541 2.732711 -0.393814 8 7 0 -3.498998 3.732986 0.722343 9 7 0 8.638050 0.955750 -1.671384 10 6 0 -1.551094 -0.214867 -0.139030 11 6 0 -0.886730 -1.567972 0.262914 12 6 0 -1.421533 0.801594 1.018282 13 6 0 -3.028168 -0.455069 -0.473504 14 6 0 -0.802813 -2.519067 -0.932053 15 6 0 0.476088 -1.389271 0.874512 16 6 0 -3.962144 -0.883063 0.470049 17 6 0 -3.505823 -0.255434 -1.770191 18 6 0 2.646854 -0.972247 1.061829 19 6 0 -5.298109 -1.104202 0.181654 20 6 0 -4.838131 -0.464469 -2.111027 21 6 0 -3.125315 2.640830 1.368286 22 6 0 2.399012 -1.310600 2.369014 23 6 0 -5.713732 -0.885733 -1.123059 24 6 0 3.941198 -0.567682 0.495457 25 6 0 -2.673246 3.739741 -0.348578 26 6 0 5.121318 -0.598944 1.252618 27 6 0 4.005391 -0.136969 -0.837276 28 6 0 6.329454 -0.207904 0.701065 29 6 0 5.208870 0.255712 -1.400036 30 6 0 6.380247 0.223360 -0.632131 31 6 0 7.625012 0.627097 -1.205546 32 1 0 -1.531953 -2.012252 1.027371 33 1 0 -0.362432 1.029542 1.164143 34 1 0 -1.834774 0.404897 1.945658 35 1 0 -0.143724 -2.105476 -1.696707 36 1 0 -1.792621 -2.678763 -1.367340 37 1 0 -0.405897 -3.486472 -0.613689 38 1 0 -1.052405 1.228911 -1.322079 39 1 0 -2.797164 0.066004 -2.525150 40 1 0 -5.986654 -1.434867 0.949987 41 1 0 -5.197079 -0.306546 -3.121712 42 1 0 -3.540192 2.262365 2.292235 43 1 0 3.081812 -1.342879 3.205988 44 1 0 -2.693187 4.502167 -1.115192 45 1 0 5.103103 -0.938083 2.283126 46 1 0 3.092986 -0.114353 -1.422573 47 1 0 7.237090 -0.236694 1.294402 48 1 0 5.248602 0.589071 -2.431648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432256 0.000000 3 F 8.740788 4.675494 0.000000 4 O 4.603988 4.267251 6.291339 0.000000 5 N 5.065648 3.600300 6.181124 2.932993 0.000000 6 N 2.560130 5.328560 8.708090 3.119138 4.800187 7 N 5.924201 4.724358 6.525000 2.776758 1.349318 8 N 7.146114 4.941273 6.337895 4.780570 2.188196 9 N 9.347200 12.836899 15.774140 9.533060 11.073288 10 C 3.855046 2.894823 5.668206 1.403492 2.473569 11 C 2.831676 3.094700 6.361173 2.389482 3.834539 12 C 3.663297 2.955940 6.379409 2.404621 1.447652 13 C 5.009706 2.369990 4.134902 2.417157 2.905838 14 C 3.915603 4.097612 6.379207 2.812167 5.019344 15 C 1.747909 4.142670 7.828802 3.018111 4.299109 16 C 5.222585 1.351158 3.588585 3.733994 3.458978 17 C 6.249031 3.613810 3.609941 2.744410 3.655385 18 C 2.535927 6.249731 9.964275 4.387585 5.646033 19 C 6.528529 2.333015 2.342845 4.863908 4.498611 20 C 7.393880 4.108484 2.353237 4.132965 4.652284 21 C 5.947003 3.786395 6.064082 4.199544 1.341379 22 C 1.711329 5.999791 10.139853 5.129221 5.858993 23 C 7.487969 3.588757 1.338550 4.990480 4.983491 24 C 3.976784 7.627154 11.121968 5.182224 6.599832 25 C 7.065202 5.348242 6.575772 4.016009 2.087414 26 C 4.701656 8.713962 12.424573 6.547431 7.723578 27 C 4.970652 8.055258 11.063209 4.902535 6.682723 28 C 6.075741 9.988509 13.527969 7.469162 8.741894 29 C 6.288123 9.417414 12.283759 6.072155 7.833863 30 C 6.762371 10.309679 13.468957 7.269208 8.795538 31 C 8.187135 11.699627 14.728077 8.494196 10.032598 32 H 2.769455 2.339246 6.064678 3.302164 4.100259 33 H 3.273021 3.889420 7.435490 2.587773 2.072561 34 H 3.395225 2.302456 6.348861 3.352499 2.058587 35 H 4.378012 4.953646 6.936581 2.522885 5.184637 36 H 4.785764 3.911494 5.444609 3.097268 5.164606 37 H 3.825225 4.606224 7.062932 3.842027 5.932256 38 H 5.199069 4.597057 6.386032 0.976438 2.440791 39 H 6.456636 4.490666 4.496178 2.321713 3.855029 40 H 6.931662 2.570473 2.607490 5.836678 5.199618 41 H 8.349395 5.192341 2.596163 4.753841 5.450086 42 H 5.850910 3.408379 6.088309 4.873181 2.131036 43 H 2.446996 6.809603 11.099109 6.173017 6.681571 44 H 8.000551 6.350271 7.067626 4.610711 3.128576 45 H 4.433106 8.685800 12.660776 7.042581 7.965614 46 H 4.898824 7.437285 10.140919 3.976914 6.031676 47 H 6.776347 10.845245 14.520870 8.507259 9.645847 48 H 7.111678 9.897008 12.404820 6.229605 8.143522 6 7 8 9 10 6 N 0.000000 7 N 5.083125 0.000000 8 N 6.952925 2.253224 0.000000 9 N 7.606586 10.681211 12.678759 0.000000 10 C 3.224160 2.970453 4.485737 10.370010 0.000000 11 C 2.492985 4.448788 5.927493 10.041520 1.560075 12 C 3.572206 2.424718 3.605066 10.414090 1.545752 13 C 4.664682 3.411207 4.380815 11.812111 1.533401 14 C 3.019112 5.375734 7.006754 10.087163 2.549146 15 C 1.297660 4.884213 6.485521 8.865570 2.552638 16 C 5.515471 4.292283 4.646080 12.912469 2.575000 17 C 5.490897 3.698256 4.703219 12.204523 2.546232 18 C 1.376120 5.980594 7.747643 6.861637 4.431530 19 C 6.845325 5.212905 5.189174 14.208930 3.864437 20 C 6.825949 4.722371 5.238310 13.557941 3.841313 21 C 6.045923 2.196890 1.322757 12.266045 3.592378 22 C 2.313537 6.461615 7.933209 7.770892 4.805648 23 C 7.387931 5.367777 5.444549 14.479826 4.329657 24 C 2.451807 6.695891 8.596729 5.392259 5.540066 25 C 6.392517 1.322913 1.352326 11.723730 4.116073 26 C 3.740691 7.870486 9.662125 4.830556 6.826806 27 C 2.826850 6.505891 8.586316 4.832318 5.600727 28 C 4.874536 8.729445 10.589123 3.508878 7.925203 29 C 4.211454 7.516941 9.613683 3.510407 6.892655 30 C 5.067720 8.575603 10.571261 2.591161 7.958729 31 C 6.462399 9.707494 11.709266 1.162439 9.276168 32 H 3.327740 4.961394 6.080302 10.932579 2.142767 33 H 2.954619 2.728085 4.164354 9.436861 2.158641 34 H 4.049756 3.300330 3.916927 11.093533 2.193287 35 H 2.785951 5.282414 7.155229 9.300070 2.825146 36 H 4.056505 5.498398 6.956222 11.049934 2.763669 37 H 3.254027 6.380948 7.966984 10.131389 3.498596 38 H 3.777752 1.925355 4.054118 9.700596 1.932044 39 H 5.262229 3.551837 4.948287 11.501508 2.706501 40 H 7.577879 6.046846 5.739943 15.048874 4.727425 41 H 7.568112 5.301561 5.829070 13.968094 4.711476 42 H 6.396347 3.225997 2.151507 12.873504 4.000530 43 H 3.357286 7.318666 8.674097 7.742366 5.824549 44 H 7.097000 2.102349 2.148839 11.886268 4.950523 45 H 4.104014 8.277814 9.912168 5.632104 7.118161 46 H 2.444923 5.767805 7.928237 5.652855 4.819239 47 H 5.841529 9.676553 11.460768 3.490057 8.904346 48 H 4.841163 7.659256 9.815924 3.492966 7.220684 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523217 2.527035 0.000000 14 C 1.529565 3.900436 3.069618 0.000000 15 C 1.504413 2.901986 3.869068 2.485096 0.000000 16 C 3.157559 3.097311 1.394913 3.824104 4.485280 17 C 3.565939 3.638290 1.396211 3.623916 4.912805 18 C 3.671426 4.438488 5.901745 4.274157 2.218382 19 C 4.436434 4.399982 2.450151 4.842506 5.822600 20 C 4.739924 4.802981 2.440806 4.679224 6.165195 21 C 4.893580 2.531436 3.603640 6.108200 5.427304 22 C 3.911265 4.569726 6.185961 4.754904 2.436670 23 C 5.068167 5.084819 2.796363 5.178937 6.523627 24 C 4.935945 5.559420 7.037303 5.324597 3.581296 25 C 5.633594 3.473874 4.211651 6.558325 6.141744 26 C 6.165644 6.695171 8.331525 6.599620 4.727128 27 C 5.214503 5.811669 7.050140 5.366768 4.117580 28 C 7.356294 7.822883 9.434288 7.673185 5.973910 29 C 6.576288 7.078735 8.319403 6.637676 5.502615 30 C 7.537834 7.995373 9.434177 7.694622 6.303146 31 C 8.912040 9.317501 10.732997 9.000077 7.713592 32 H 1.094574 2.816026 2.629848 2.151243 2.108009 33 H 2.798961 1.093128 3.462962 4.144948 2.576365 34 H 2.760911 1.090029 2.831268 4.230334 3.115522 35 H 2.163581 4.177919 3.541198 1.090941 2.740125 36 H 2.170766 4.235774 2.696355 1.093023 3.440310 37 H 2.163394 4.699186 4.010655 1.093056 2.718620 38 H 3.219039 2.407519 2.731210 3.776474 3.743820 39 H 3.754056 3.871610 2.129350 3.632903 4.938594 40 H 5.147719 5.083970 3.426218 5.620477 6.463343 41 H 5.623700 5.711591 3.426258 5.385112 7.023313 42 H 5.082371 2.871503 3.911002 6.383680 5.610249 43 H 4.945875 5.446553 7.187400 5.796301 3.496817 44 H 6.481440 4.456800 5.009808 7.273567 6.979418 45 H 6.352646 6.870020 8.599412 6.907729 4.857678 46 H 4.559826 5.213215 6.203656 4.604401 3.708123 47 H 8.296548 8.725023 10.418671 8.649067 6.871382 48 H 7.039588 7.512515 8.569100 6.966271 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370827 0.000000 18 C 6.636039 6.810990 0.000000 19 C 1.384513 2.782516 7.994658 0.000000 20 C 2.757630 1.391010 8.145542 2.424299 0.000000 21 C 3.731613 4.287560 6.816610 4.489364 4.968122 22 C 6.652305 7.287898 1.372822 8.004549 8.553533 23 C 2.367712 2.385564 8.641795 1.386632 1.385720 24 C 7.909673 7.790301 1.469619 9.260190 9.158659 25 C 4.868441 4.321526 7.245381 5.534874 5.046616 26 C 9.121536 9.147838 2.509727 10.486501 10.512983 27 C 8.108476 7.569855 2.479902 9.408978 8.940782 28 C 10.316307 10.141106 3.778348 11.673618 11.519055 29 C 9.428761 8.737515 3.759334 10.712036 10.097841 30 C 10.459638 9.962871 4.270504 11.781709 11.336324 31 C 11.804677 11.180035 5.699206 13.112161 12.543578 32 H 2.737061 3.848236 4.306417 3.965314 4.814144 33 H 4.134942 4.488027 3.615720 5.466173 5.743751 34 H 2.891707 4.127466 4.771024 4.169386 5.121782 35 H 4.557352 3.838198 4.084244 5.576600 4.990193 36 H 3.362642 2.994974 5.340599 4.143316 3.838137 37 H 4.538625 4.624569 4.295111 5.499229 5.569490 38 H 4.017305 2.902300 4.920634 5.072537 4.221575 39 H 3.350988 1.084197 6.601645 3.866639 2.149057 40 H 2.152549 3.865870 8.646617 1.083406 3.410363 41 H 3.841638 2.165541 8.914733 3.399808 1.084098 42 H 3.659526 4.779519 7.089158 4.344951 5.339381 43 H 7.570608 8.327174 2.219003 8.912162 9.579548 44 H 5.755341 4.870747 7.951394 6.316550 5.500904 45 H 9.244944 9.539863 2.743336 10.612680 10.879385 46 H 7.344916 6.609464 2.665947 8.600222 7.968636 47 H 11.248119 11.171493 4.654610 12.614356 12.548298 48 H 9.768565 8.819902 4.627223 10.996801 10.146671 21 22 23 24 25 21 C 0.000000 22 C 6.865380 0.000000 23 C 5.034217 8.842607 0.000000 24 C 7.809737 2.537811 9.794816 0.000000 25 C 2.087964 7.656307 5.589220 7.938334 0.000000 26 C 8.860952 3.027168 11.096143 1.402481 9.063291 27 C 7.964148 3.773349 9.752111 1.402074 7.737693 28 C 9.897127 4.409803 12.199393 2.423939 9.886063 29 C 9.100057 4.955237 10.985574 2.424430 8.681692 30 C 10.010072 5.216334 12.154646 2.801100 9.716536 31 C 11.236070 6.621422 13.424513 4.229821 10.792454 32 H 4.930132 4.212459 4.835356 5.685517 6.023388 33 H 3.204910 3.814912 6.126661 4.638912 3.869543 34 H 2.645421 4.587712 5.111660 6.034140 4.133732 35 H 6.388387 4.860804 5.730780 4.884361 6.510183 36 H 6.128441 5.779446 4.318534 6.387751 6.558244 37 H 6.990514 4.636642 5.932656 5.352269 7.578212 38 H 3.678116 5.655578 5.122430 5.609569 3.143102 39 H 4.679344 7.269671 3.373134 7.411555 4.271904 40 H 4.997353 8.505790 2.161840 9.976014 6.280247 41 H 5.756676 9.426388 2.144062 9.831593 5.516560 42 H 1.081222 6.931531 5.128258 8.198096 3.147718 43 H 7.601021 1.080640 9.813828 2.947279 8.461008 44 H 3.133525 8.476936 6.176829 8.503683 1.081383 45 H 9.019558 2.730981 11.340580 2.164019 9.448783 46 H 7.351680 4.035931 8.845508 2.145649 7.018328 47 H 10.754768 5.071002 13.190495 3.407458 10.803989 48 H 9.421874 5.897056 11.138232 3.408126 8.776193 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384455 2.787972 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402134 1.401017 0.000000 31 C 3.716750 3.717670 2.451706 2.452243 1.428722 32 H 6.805453 6.136431 8.072414 7.514963 8.387778 33 H 5.721128 4.944118 6.821074 6.181685 7.024262 34 H 7.062238 6.491985 8.281252 7.799285 8.611882 35 H 6.220034 4.672130 7.159058 5.857771 7.008495 36 H 7.680650 6.352845 8.737937 7.591647 8.703944 37 H 6.509303 5.543341 7.605428 6.793224 7.734013 38 H 6.934334 5.261366 7.787772 6.336936 7.532030 39 H 8.798639 7.011767 9.683937 8.086931 9.371934 40 H 11.143491 10.233270 12.379576 11.563755 12.577482 41 H 11.211136 9.483294 12.144312 10.562390 11.853830 42 H 9.180939 8.513899 10.297765 9.705958 10.541564 43 H 2.920390 4.319167 4.255583 5.319335 5.297541 44 H 9.627790 8.152900 10.338840 8.975301 10.043343 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148121 3.397784 47 H 2.146966 3.872708 1.084749 3.408246 2.158092 48 H 3.873164 2.148192 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787855 0.000000 33 H 8.341262 3.261748 0.000000 34 H 9.973315 2.603376 1.780094 0.000000 35 H 8.249937 3.058835 4.249780 4.735868 0.000000 36 H 9.982320 2.499365 4.712258 4.526223 1.776515 37 H 9.042525 2.476773 4.853551 4.871828 1.774489 38 H 8.699042 4.031752 2.587878 3.459654 3.476232 39 H 10.520358 4.305846 4.524070 4.585758 3.527376 40 H 13.934686 4.492629 6.144187 4.649108 6.449382 41 H 12.998054 5.792881 6.597537 6.122867 5.550062 42 H 11.813990 4.889301 3.590349 2.545340 6.820974 43 H 6.631976 5.145995 4.654066 5.368051 5.917943 44 H 11.022230 6.955336 4.763078 5.185875 7.106256 45 H 4.580463 6.837743 5.915720 7.074717 6.688129 46 H 4.597403 5.567253 4.465368 5.991445 3.809988 47 H 2.673267 8.950979 7.705391 9.117811 8.180189 48 H 2.674341 8.044105 6.678879 8.328802 6.072718 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977423 4.811926 0.000000 39 H 3.143784 4.689555 2.417419 0.000000 40 H 4.950474 6.148090 6.050191 4.949953 0.000000 41 H 4.505061 6.273558 4.772277 2.500854 4.298287 42 H 6.392280 7.163612 4.507813 5.346335 4.632098 43 H 6.816158 5.599021 6.649004 8.330261 9.345324 44 H 7.241572 8.324756 3.667311 4.656001 7.096496 45 H 7.994178 6.725690 7.455444 9.302791 11.180642 46 H 5.518008 4.926222 4.358753 5.995170 9.476954 47 H 9.725444 8.521568 8.815311 10.740896 13.282380 48 H 7.835198 7.203360 6.429870 8.063293 11.906416 41 42 43 44 45 41 H 0.000000 42 H 6.217347 0.000000 43 H 10.471572 7.594977 0.000000 44 H 5.780945 4.164696 9.283737 0.000000 45 H 11.649243 9.216806 2.258573 10.095892 0.000000 46 H 8.464584 7.965403 4.788839 7.408545 4.295498 47 H 13.195283 11.108140 4.705756 11.263807 2.454265 48 H 10.506692 10.117207 6.341163 8.950832 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481878 4.303420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758237 0.0626005 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7333043986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000001 -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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3080 375. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000014 -0.000002499 -0.000002469 2 9 0.000000148 -0.000001670 -0.000000462 3 9 -0.000000794 0.000000895 0.000000099 4 8 0.000000399 0.000000537 -0.000000183 5 7 -0.000001095 -0.000000161 0.000002736 6 7 0.000000218 -0.000000202 -0.000000778 7 7 0.000000370 0.000000367 0.000002210 8 7 0.000000054 -0.000001235 0.000003883 9 7 -0.000000655 0.000001781 -0.000000268 10 6 0.000000050 -0.000000508 0.000001107 11 6 0.000000026 0.000000016 -0.000001195 12 6 0.000000508 -0.000001064 0.000000465 13 6 -0.000000584 0.000000309 -0.000001141 14 6 -0.000000171 0.000000500 -0.000002404 15 6 0.000000350 -0.000000557 -0.000000501 16 6 0.000000213 -0.000000864 0.000000791 17 6 -0.000000111 0.000001626 0.000000654 18 6 -0.000000259 -0.000001155 -0.000001459 19 6 -0.000000315 -0.000000357 -0.000000227 20 6 -0.000000932 0.000001531 0.000000534 21 6 0.000000697 -0.000001804 0.000003042 22 6 0.000000858 -0.000001824 -0.000001008 23 6 0.000001021 0.000001036 0.000000269 24 6 0.000000320 -0.000000354 -0.000001054 25 6 -0.000000323 0.000000166 0.000004535 26 6 0.000000862 -0.000000738 -0.000001395 27 6 -0.000000256 0.000001105 -0.000001319 28 6 -0.000000577 -0.000000632 -0.000000835 29 6 -0.000000074 0.000001360 -0.000000110 30 6 0.000000092 0.000000993 -0.000001079 31 6 -0.000000171 0.000001381 -0.000000869 32 1 0.000000608 -0.000001087 -0.000001520 33 1 0.000000090 -0.000000900 0.000001269 34 1 0.000000087 -0.000001855 0.000000732 35 1 -0.000000205 0.000001549 -0.000001752 36 1 -0.000000086 0.000001217 -0.000001991 37 1 -0.000000044 0.000000557 -0.000003066 38 1 -0.000000318 0.000001630 0.000001494 39 1 -0.000000323 0.000002091 0.000000718 40 1 0.000000355 -0.000001189 -0.000000055 41 1 -0.000000525 0.000002607 0.000000606 42 1 0.000000037 -0.000001769 0.000002754 43 1 0.000000787 -0.000002696 -0.000001695 44 1 -0.000000402 0.000000843 0.000004595 45 1 0.000000396 -0.000001940 -0.000001462 46 1 -0.000000052 0.000001438 -0.000000587 47 1 0.000000295 -0.000000919 -0.000001157 48 1 -0.000000582 0.000002442 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004595 RMS 0.000001302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000702 RMS 0.000000192 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 DE= -1.47D-10 DEPred=-5.17D-11 R= 2.85D+00 Trust test= 2.85D+00 RLast= 1.74D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= -1 0 Eigenvalues --- 0.00109 0.00266 0.00303 0.00355 0.00544 Eigenvalues --- 0.00698 0.00983 0.01253 0.01424 0.01511 Eigenvalues --- 0.01802 0.01850 0.01946 0.02059 0.02073 Eigenvalues --- 0.02135 0.02142 0.02169 0.02175 0.02179 Eigenvalues --- 0.02183 0.02201 0.02211 0.02214 0.02238 Eigenvalues --- 0.02248 0.02269 0.02277 0.02293 0.02411 Eigenvalues --- 0.02471 0.02515 0.02540 0.02911 0.03884 Eigenvalues --- 0.04873 0.04902 0.05497 0.05616 0.05695 Eigenvalues --- 0.05700 0.05832 0.06434 0.06508 0.06621 Eigenvalues --- 0.07033 0.08060 0.08475 0.09390 0.12670 Eigenvalues --- 0.14617 0.15458 0.15812 0.15963 0.15993 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16016 0.16111 0.16246 0.16852 0.17365 Eigenvalues --- 0.17990 0.19022 0.19947 0.22017 0.22220 Eigenvalues --- 0.22747 0.22976 0.23320 0.23857 0.24201 Eigenvalues --- 0.24366 0.24642 0.24843 0.24944 0.25014 Eigenvalues --- 0.25156 0.25709 0.25879 0.26443 0.27104 Eigenvalues --- 0.27767 0.28655 0.29075 0.30091 0.31002 Eigenvalues --- 0.32049 0.32990 0.33828 0.34448 0.34467 Eigenvalues --- 0.34501 0.34610 0.34796 0.34973 0.35192 Eigenvalues --- 0.35394 0.35407 0.35429 0.35481 0.35537 Eigenvalues --- 0.35575 0.35638 0.35782 0.35887 0.36086 Eigenvalues --- 0.36473 0.41144 0.41721 0.42446 0.42831 Eigenvalues --- 0.43007 0.44358 0.45167 0.45623 0.46228 Eigenvalues --- 0.46578 0.46796 0.47552 0.47669 0.47706 Eigenvalues --- 0.48627 0.48956 0.49351 0.50395 0.52220 Eigenvalues --- 0.53398 0.54547 0.56543 0.56900 0.61023 Eigenvalues --- 0.64377 0.65639 1.26519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.97845840D-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=F Rises=F RFO-DIIS coefs: 0.89761 0.10239 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 -0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.562717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709331 2.571355 2 9 0 -3.564326 -1.101352 1.742736 3 9 0 -7.000668 -1.092400 -1.427708 4 8 0 -0.861641 0.273302 -1.259807 5 7 0 -2.120067 2.033936 0.719837 6 7 0 1.546546 -1.026239 0.237137 7 7 0 -1.816532 2.732701 -0.393831 8 7 0 -3.498974 3.732997 0.722331 9 7 0 8.638046 0.955777 -1.671371 10 6 0 -1.551095 -0.214877 -0.139036 11 6 0 -0.886730 -1.567980 0.262911 12 6 0 -1.421532 0.801588 1.018273 13 6 0 -3.028171 -0.455077 -0.473505 14 6 0 -0.802817 -2.519077 -0.932055 15 6 0 0.476088 -1.389279 0.874509 16 6 0 -3.962143 -0.883069 0.470053 17 6 0 -3.505833 -0.255434 -1.770188 18 6 0 2.646853 -0.972253 1.061828 19 6 0 -5.298111 -1.104201 0.181666 20 6 0 -4.838144 -0.464462 -2.111016 21 6 0 -3.125298 2.640840 1.368277 22 6 0 2.399012 -1.310615 2.369011 23 6 0 -5.713740 -0.885724 -1.123045 24 6 0 3.941197 -0.567680 0.495458 25 6 0 -2.673225 3.739741 -0.348593 26 6 0 5.121315 -0.598943 1.252621 27 6 0 4.005390 -0.136959 -0.837272 28 6 0 6.329450 -0.207897 0.701072 29 6 0 5.208868 0.255728 -1.400028 30 6 0 6.380245 0.223375 -0.632122 31 6 0 7.625009 0.627119 -1.205534 32 1 0 -1.531951 -2.012260 1.027370 33 1 0 -0.362432 1.029534 1.164138 34 1 0 -1.834779 0.404895 1.945648 35 1 0 -0.143725 -2.105490 -1.696708 36 1 0 -1.792626 -2.678767 -1.367343 37 1 0 -0.405908 -3.486485 -0.613690 38 1 0 -1.052400 1.228899 -1.322087 39 1 0 -2.797176 0.066003 -2.525149 40 1 0 -5.986652 -1.434865 0.950001 41 1 0 -5.197098 -0.306533 -3.121699 42 1 0 -3.540176 2.262388 2.292230 43 1 0 3.081814 -1.342899 3.205984 44 1 0 -2.693163 4.502165 -1.115210 45 1 0 5.103101 -0.938087 2.283127 46 1 0 3.092986 -0.114343 -1.422571 47 1 0 7.237086 -0.236687 1.294410 48 1 0 5.248599 0.589092 -2.431639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740790 4.675493 0.000000 4 O 4.603994 4.267252 6.291342 0.000000 5 N 5.065665 3.600311 6.181116 2.932994 0.000000 6 N 2.560129 5.328553 8.708097 3.119137 4.800179 7 N 5.924214 4.724369 6.524995 2.776756 1.349319 8 N 7.146130 4.941297 6.337900 4.780573 2.188195 9 N 9.347200 12.836891 15.774148 9.533059 11.073269 10 C 3.855052 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094695 6.361179 2.389481 3.834541 12 C 3.663312 2.955942 6.379402 2.404622 1.447652 13 C 5.009709 2.369991 4.134902 2.417159 2.905840 14 C 3.915596 4.097606 6.379219 2.812163 5.019345 15 C 1.747907 4.142664 7.828807 3.018112 4.299110 16 C 5.222584 1.351158 3.588585 3.733996 3.458983 17 C 6.249037 3.613811 3.609942 2.744412 3.655378 18 C 2.535926 6.249723 9.964280 4.387588 5.646030 19 C 6.528528 2.333015 2.342845 4.863910 4.498611 20 C 7.393885 4.108485 2.353237 4.132969 4.652275 21 C 5.947020 3.786418 6.064083 4.199548 1.341379 22 C 1.711330 5.999784 10.139856 5.129227 5.859000 23 C 7.487970 3.588757 1.338551 4.990482 4.983485 24 C 3.976784 7.627147 11.121974 5.182225 6.599823 25 C 7.065216 5.348261 6.575776 4.016011 2.087414 26 C 4.701655 8.713954 12.424578 6.547433 7.723570 27 C 4.970652 8.055252 11.063218 4.902534 6.682709 28 C 6.075740 9.988500 13.527975 7.469163 8.741882 29 C 6.288123 9.417407 12.283769 6.072154 7.833846 30 C 6.762371 10.309672 13.468966 7.269208 8.795523 31 C 8.187134 11.699620 14.728086 8.494195 10.032581 32 H 2.769449 2.339241 6.064685 3.302164 4.100263 33 H 3.273035 3.889418 7.435486 2.587780 2.072561 34 H 3.395245 2.302452 6.348845 3.352500 2.058586 35 H 4.378004 4.953643 6.936597 2.522883 5.184638 36 H 4.785759 3.911489 5.444621 3.097259 5.164602 37 H 3.825216 4.606214 7.062940 3.842025 5.932258 38 H 5.199075 4.597062 6.386037 0.976439 2.440789 39 H 6.456643 4.490666 4.496179 2.321715 3.855019 40 H 6.931657 2.570471 2.607491 5.836679 5.199619 41 H 8.349401 5.192341 2.596162 4.753844 5.450075 42 H 5.850932 3.408412 6.088312 4.873190 2.131038 43 H 2.446998 6.809597 11.099112 6.173024 6.681580 44 H 8.000564 6.350289 7.067631 4.610711 3.128576 45 H 4.433104 8.685791 12.660779 7.042584 7.965610 46 H 4.898826 7.437281 10.140930 3.976913 6.031661 47 H 6.776345 10.845235 14.520874 8.507261 9.645837 48 H 7.111678 9.897002 12.404831 6.229603 8.143501 6 7 8 9 10 6 N 0.000000 7 N 5.083114 0.000000 8 N 6.952913 2.253224 0.000000 9 N 7.606586 10.681187 12.678722 0.000000 10 C 3.224158 2.970453 4.485743 10.370008 0.000000 11 C 2.492987 4.448787 5.927498 10.041522 1.560074 12 C 3.572200 2.424718 3.605066 10.414080 1.545752 13 C 4.664684 3.411209 4.380826 11.812112 1.533402 14 C 3.019120 5.375730 7.006759 10.087174 2.549144 15 C 1.297660 4.884211 6.485521 8.865571 2.552638 16 C 5.515470 4.292288 4.646099 12.912467 2.575000 17 C 5.490904 3.698249 4.703220 12.204531 2.546233 18 C 1.376119 5.980588 7.747633 6.861637 4.431530 19 C 6.845326 5.212907 5.189190 14.208931 3.864437 20 C 6.825957 4.722363 5.238309 13.557952 3.841314 21 C 6.045914 2.196891 1.322757 12.266016 3.592384 22 C 2.313537 6.461619 7.933210 7.770891 4.805651 23 C 7.387936 5.367773 5.444555 14.479832 4.329657 24 C 2.451807 6.695879 8.596710 5.392259 5.540065 25 C 6.392504 1.322913 1.352326 11.723696 4.116077 26 C 3.740690 7.870476 9.662106 4.830556 6.826805 27 C 2.826851 6.505872 8.586291 4.832318 5.600725 28 C 4.874535 8.729430 10.589099 3.508879 7.925201 29 C 4.211455 7.516920 9.613653 3.510406 6.892653 30 C 5.067720 8.575584 10.571232 2.591161 7.958727 31 C 6.462399 9.707473 11.709233 1.162439 9.276165 32 H 3.327740 4.961396 6.080312 10.932579 2.142768 33 H 2.954611 2.728086 4.164349 9.436850 2.158643 34 H 4.049755 3.300329 3.916926 11.093527 2.193285 35 H 2.785957 5.282411 7.155234 9.300080 2.825147 36 H 4.056511 5.498389 6.956225 11.049944 2.763663 37 H 3.254043 6.380946 7.966989 10.131411 3.498595 38 H 3.777744 1.925352 4.054118 9.700584 1.932044 39 H 5.262237 3.551825 4.948281 11.501518 2.706502 40 H 7.577877 6.046850 5.739963 15.048872 4.727424 41 H 7.568123 5.301550 5.829064 13.968109 4.711478 42 H 6.396344 3.225999 2.151505 12.873479 4.000542 43 H 3.357286 7.318673 8.674101 7.742365 5.824554 44 H 7.096987 2.102349 2.148838 11.886230 4.950527 45 H 4.104013 8.277808 9.912154 5.632105 7.118161 46 H 2.444926 5.767784 7.928212 5.652853 4.819238 47 H 5.841529 9.676540 11.460744 3.490059 8.904345 48 H 4.841163 7.659230 9.815890 3.492966 7.220681 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523218 2.527033 0.000000 14 C 1.529565 3.900436 3.069620 0.000000 15 C 1.504414 2.901987 3.869071 2.485099 0.000000 16 C 3.157558 3.097309 1.394913 3.824103 4.485279 17 C 3.565945 3.638285 1.396210 3.623926 4.912812 18 C 3.671426 4.438487 5.901747 4.274162 2.218382 19 C 4.436436 4.399978 2.450151 4.842511 5.822600 20 C 4.739932 4.802975 2.440806 4.679237 6.165202 21 C 4.893586 2.531436 3.603650 6.108207 5.427306 22 C 3.911266 4.569733 6.185965 4.754905 2.436670 23 C 5.068172 5.084812 2.796362 5.178946 6.523631 24 C 4.935946 5.559414 7.037305 5.324604 3.581296 25 C 5.633596 3.473874 4.211660 6.558327 6.141742 26 C 6.165645 6.695167 8.331527 6.599627 4.727128 27 C 5.214505 5.811661 7.050142 5.366779 4.117581 28 C 7.356295 7.822877 9.434289 7.673193 5.973910 29 C 6.576291 7.078725 8.319405 6.637688 5.502615 30 C 7.537836 7.995364 9.434179 7.694633 6.303147 31 C 8.912042 9.317492 10.732998 9.000088 7.713592 32 H 1.094573 2.816028 2.629851 2.151243 2.108007 33 H 2.798960 1.093128 3.462963 4.144949 2.576365 34 H 2.760912 1.090029 2.831261 4.230335 3.115526 35 H 2.163581 4.177920 3.541203 1.090941 2.740125 36 H 2.170766 4.235770 2.696352 1.093023 3.440312 37 H 2.163395 4.699188 4.010654 1.093056 2.718626 38 H 3.219037 2.407517 2.731215 3.776472 3.743817 39 H 3.754063 3.871604 2.129349 3.632913 4.938601 40 H 5.147719 5.083965 3.426217 5.620480 6.463341 41 H 5.623709 5.711584 3.426257 5.385127 7.023323 42 H 5.082384 2.871508 3.911017 6.383694 5.610257 43 H 4.945875 5.446561 7.187405 5.796302 3.496817 44 H 6.481441 4.456799 5.009816 7.273568 6.979416 45 H 6.352646 6.870019 8.599413 6.907734 4.857677 46 H 4.559830 5.213206 6.203659 4.604414 3.708125 47 H 8.296549 8.725017 10.418671 8.649074 6.871381 48 H 7.039590 7.512503 8.569102 6.966284 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636036 6.810997 0.000000 19 C 1.384513 2.782516 7.994657 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731629 4.287560 6.816603 4.489375 4.968120 22 C 6.652303 7.287906 1.372822 8.004548 8.553540 23 C 2.367712 2.385564 8.641798 1.386632 1.385719 24 C 7.909671 7.790308 1.469619 9.260190 9.158667 25 C 4.868456 4.321526 7.245371 5.534887 5.046615 26 C 9.121533 9.147844 2.509727 10.486500 10.512991 27 C 8.108475 7.569863 2.479903 9.408980 8.940793 28 C 10.316304 10.141113 3.778348 11.673617 11.519064 29 C 9.428760 8.737523 3.759335 10.712039 10.097853 30 C 10.459636 9.962880 4.270504 11.781710 11.336335 31 C 11.804675 11.180043 5.699206 13.112162 12.543589 32 H 2.737061 3.848243 4.306415 3.965317 4.814152 33 H 4.134940 4.488027 3.615717 5.466169 5.743750 34 H 2.891697 4.127456 4.771027 4.169373 5.121768 35 H 4.557355 3.838213 4.084247 5.576609 4.990210 36 H 3.362641 2.994980 5.340603 4.143321 3.838148 37 H 4.538621 4.624576 4.295122 5.499228 5.569499 38 H 4.017310 2.902304 4.920629 5.072542 4.221580 39 H 3.350989 1.084197 6.601653 3.866640 2.149058 40 H 2.152548 3.865870 8.646613 1.083406 3.410364 41 H 3.841639 2.165542 8.914743 3.399808 1.084098 42 H 3.659547 4.779524 7.089155 4.344967 5.339383 43 H 7.570607 8.327181 2.219003 8.912161 9.579555 44 H 5.755355 4.870747 7.951384 6.316564 5.500904 45 H 9.244940 9.539869 2.743336 10.612678 10.879392 46 H 7.344917 6.609474 2.665949 8.600226 7.968648 47 H 11.248116 11.171500 4.654609 12.614354 12.548306 48 H 9.768564 8.819911 4.627223 10.996804 10.146683 21 22 23 24 25 21 C 0.000000 22 C 6.865383 0.000000 23 C 5.034220 8.842609 0.000000 24 C 7.809723 2.537811 9.794820 0.000000 25 C 2.087964 7.656309 5.589224 7.938317 0.000000 26 C 8.860937 3.027167 11.096146 1.402481 9.063274 27 C 7.964128 3.773350 9.752118 1.402074 7.737668 28 C 9.897108 4.409802 12.199397 2.423938 9.886041 29 C 9.100033 4.955237 10.985582 2.424430 8.681662 30 C 10.010049 5.216334 12.154652 2.801100 9.716508 31 C 11.236044 6.621421 13.424519 4.229821 10.792423 32 H 4.930143 4.212456 4.835362 5.685516 6.023395 33 H 3.204905 3.814917 6.126657 4.638905 3.869541 34 H 2.645420 4.587723 5.111645 6.034140 4.133731 35 H 6.388393 4.860803 5.730793 4.884367 6.510185 36 H 6.128446 5.779447 4.318544 6.387757 6.558243 37 H 6.990521 4.636647 5.932662 5.352285 7.578215 38 H 3.678117 5.655580 5.122435 5.609561 3.143102 39 H 4.679339 7.269680 3.373134 7.411564 4.271897 40 H 4.997366 8.505786 2.161841 9.976011 6.280262 41 H 5.756669 9.426398 2.144062 9.831605 5.516555 42 H 1.081222 6.931537 5.128264 8.198086 3.147718 43 H 7.601026 1.080641 9.813830 2.947279 8.461012 44 H 3.133525 8.476937 6.176835 8.503664 1.081383 45 H 9.019547 2.730979 11.340581 2.164020 9.448771 46 H 7.351661 4.035934 8.845516 2.145650 7.018303 47 H 10.754749 5.071000 13.190497 3.407457 10.803967 48 H 9.421846 5.897056 11.138240 3.408125 8.776159 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452243 1.428722 32 H 6.805451 6.136431 8.072412 7.514964 8.387778 33 H 5.721123 4.944109 6.821067 6.181675 7.024253 34 H 7.062240 6.491981 8.281251 7.799280 8.611879 35 H 6.220038 4.672140 7.159064 5.857783 7.008504 36 H 7.680656 6.352854 8.737944 7.591657 8.703953 37 H 6.509318 5.543362 7.605445 6.793247 7.734033 38 H 6.934327 5.261355 7.787764 6.336925 7.532021 39 H 8.798648 7.011777 9.683947 8.086942 9.371945 40 H 11.143486 10.233269 12.379571 11.563754 12.577480 41 H 11.211148 9.483309 12.144325 10.562406 11.853845 42 H 9.180928 8.513884 10.297748 9.705938 10.541544 43 H 2.920388 4.319167 4.255580 5.319334 5.297539 44 H 9.627772 8.152872 10.338815 8.975268 10.043313 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158092 48 H 3.873164 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787854 0.000000 33 H 8.341252 3.261747 0.000000 34 H 9.973310 2.603378 1.780095 0.000000 35 H 8.249947 3.058834 4.249782 4.735869 0.000000 36 H 9.982330 2.499366 4.712255 4.526219 1.776515 37 H 9.042546 2.476770 4.853554 4.871830 1.774490 38 H 8.699031 4.031752 2.587879 3.459652 3.476231 39 H 10.520369 4.305852 4.524071 4.585748 3.527393 40 H 13.934684 4.492630 6.144182 4.649094 6.449388 41 H 12.998069 5.792890 6.597536 6.122853 5.550084 42 H 11.813967 4.889320 3.590345 2.545344 6.820987 43 H 6.631974 5.145992 4.654073 5.368065 5.917942 44 H 11.022196 6.955342 4.763077 5.185874 7.106256 45 H 4.580463 6.837740 5.915717 7.074720 6.688131 46 H 4.597402 5.567256 4.465359 5.991442 3.810002 47 H 2.673269 8.950976 7.705385 9.117810 8.180194 48 H 2.674341 8.044106 6.678867 8.328794 6.072730 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977416 4.811925 0.000000 39 H 3.143787 4.689564 2.417421 0.000000 40 H 4.950478 6.148087 6.050195 4.949953 0.000000 41 H 4.505074 6.273572 4.772282 2.500856 4.298288 42 H 6.392294 7.163626 4.507817 5.346335 4.632116 43 H 6.816159 5.599025 6.649007 8.330271 9.345319 44 H 7.241569 8.324757 3.667311 4.655993 7.096513 45 H 7.994182 6.725701 7.455440 9.302800 11.180636 46 H 5.518018 4.926245 4.358740 5.995182 9.476956 47 H 9.725450 8.521584 8.815304 10.740906 13.282375 48 H 7.835208 7.203383 6.429856 8.063303 11.906417 41 42 43 44 45 41 H 0.000000 42 H 6.217345 0.000000 43 H 10.471581 7.594985 0.000000 44 H 5.780939 4.164695 9.283741 0.000000 45 H 11.649253 9.216798 2.258570 10.095878 0.000000 46 H 8.464600 7.965390 4.788841 7.408517 4.295499 47 H 13.195295 11.108123 4.705752 11.263784 2.454265 48 H 10.506708 10.117185 6.341162 8.950794 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758235 0.0626006 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7328740815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000001 -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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1985. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3448 3150. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1985. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2310 1076. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000386 -0.000002074 -0.000001488 2 9 0.000000260 -0.000001745 -0.000000324 3 9 -0.000000252 0.000000960 0.000000206 4 8 -0.000000059 0.000000901 0.000000300 5 7 -0.000000028 -0.000000812 0.000002295 6 7 0.000000207 -0.000000123 -0.000001145 7 7 0.000000116 0.000000449 0.000003018 8 7 0.000000118 -0.000000620 0.000004186 9 7 -0.000000265 0.000001873 -0.000000451 10 6 -0.000000042 0.000000031 0.000000362 11 6 0.000000029 -0.000000390 -0.000001244 12 6 0.000000160 -0.000001009 0.000001009 13 6 -0.000000176 0.000000277 -0.000000008 14 6 -0.000000079 0.000000766 -0.000002205 15 6 0.000000239 -0.000000909 -0.000001189 16 6 0.000000111 -0.000000625 0.000000037 17 6 -0.000000298 0.000001459 0.000000407 18 6 0.000000104 -0.000000842 -0.000001136 19 6 0.000000062 -0.000000409 -0.000000027 20 6 -0.000000366 0.000001693 0.000000459 21 6 0.000000098 -0.000001482 0.000002811 22 6 0.000000539 -0.000002204 -0.000001561 23 6 -0.000000022 0.000000804 0.000000240 24 6 0.000000100 -0.000000286 -0.000001036 25 6 -0.000000596 -0.000000032 0.000003843 26 6 0.000000340 -0.000000937 -0.000001259 27 6 -0.000000156 0.000000967 -0.000000916 28 6 0.000000016 -0.000000473 -0.000000945 29 6 -0.000000298 0.000001431 -0.000000540 30 6 0.000000005 0.000000891 -0.000000834 31 6 -0.000000372 0.000001342 -0.000000688 32 1 0.000000341 -0.000001029 -0.000001515 33 1 0.000000156 -0.000001061 0.000001127 34 1 0.000000300 -0.000001854 0.000000740 35 1 -0.000000179 0.000001519 -0.000001811 36 1 -0.000000080 0.000001174 -0.000002003 37 1 0.000000028 0.000000551 -0.000003008 38 1 -0.000000305 0.000001228 0.000001371 39 1 -0.000000380 0.000002150 0.000000622 40 1 0.000000246 -0.000001148 -0.000000184 41 1 -0.000000529 0.000002594 0.000000632 42 1 0.000000243 -0.000002163 0.000002696 43 1 0.000000596 -0.000002789 -0.000001703 44 1 -0.000000363 0.000000872 0.000004626 45 1 0.000000415 -0.000001854 -0.000001631 46 1 -0.000000154 0.000001411 -0.000000533 47 1 0.000000245 -0.000000890 -0.000001285 48 1 -0.000000464 0.000002414 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004626 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000059 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 DE= 1.10D-10 DEPred=-2.56D-11 R=-4.29D+00 Trust test=-4.29D+00 RLast= 6.03D-05 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 -1 0 Eigenvalues --- 0.00098 0.00206 0.00306 0.00366 0.00545 Eigenvalues --- 0.00672 0.00976 0.01239 0.01429 0.01509 Eigenvalues --- 0.01805 0.01857 0.01972 0.02060 0.02073 Eigenvalues --- 0.02136 0.02142 0.02159 0.02174 0.02181 Eigenvalues --- 0.02183 0.02202 0.02211 0.02215 0.02239 Eigenvalues --- 0.02248 0.02268 0.02277 0.02295 0.02455 Eigenvalues --- 0.02489 0.02518 0.02553 0.02912 0.03895 Eigenvalues --- 0.04871 0.04914 0.05510 0.05618 0.05696 Eigenvalues --- 0.05726 0.05849 0.06371 0.06601 0.06754 Eigenvalues --- 0.07133 0.08032 0.08553 0.09368 0.12692 Eigenvalues --- 0.14573 0.15496 0.15641 0.15961 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16006 Eigenvalues --- 0.16018 0.16116 0.16236 0.16861 0.17240 Eigenvalues --- 0.17952 0.18997 0.19956 0.22021 0.22254 Eigenvalues --- 0.22744 0.22971 0.23343 0.23902 0.24188 Eigenvalues --- 0.24418 0.24684 0.24831 0.24964 0.25008 Eigenvalues --- 0.25124 0.25706 0.25897 0.26449 0.27224 Eigenvalues --- 0.27774 0.28579 0.29026 0.30278 0.30696 Eigenvalues --- 0.32148 0.33010 0.34103 0.34448 0.34482 Eigenvalues --- 0.34502 0.34680 0.34827 0.35113 0.35300 Eigenvalues --- 0.35395 0.35408 0.35430 0.35487 0.35542 Eigenvalues --- 0.35572 0.35641 0.35793 0.35953 0.36035 Eigenvalues --- 0.36732 0.41388 0.41783 0.42473 0.42871 Eigenvalues --- 0.42963 0.44494 0.45304 0.45620 0.46523 Eigenvalues --- 0.46771 0.47029 0.47588 0.47664 0.47802 Eigenvalues --- 0.48676 0.49025 0.49501 0.50862 0.52185 Eigenvalues --- 0.53457 0.54993 0.56661 0.56904 0.61401 Eigenvalues --- 0.64208 0.66169 1.26553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.66537103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.78973848D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65030 R41 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 0.00000 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-0.00000 -3.13667 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01224 D103 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 0.00000 -0.00001 -0.00001 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13215 D112 -0.00596 -0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.243044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.709250 2.571369 2 9 0 -3.564339 -1.101376 1.742718 3 9 0 -7.000641 -1.092434 -1.427768 4 8 0 -0.861639 0.273360 -1.259771 5 7 0 -2.120114 2.033940 0.719886 6 7 0 1.546560 -1.026223 0.237136 7 7 0 -1.816577 2.732733 -0.393763 8 7 0 -3.499072 3.732959 0.722379 9 7 0 8.638087 0.955641 -1.671424 10 6 0 -1.551098 -0.214848 -0.139017 11 6 0 -0.886719 -1.567951 0.262912 12 6 0 -1.421560 0.801600 1.018309 13 6 0 -3.028166 -0.455062 -0.473506 14 6 0 -0.802795 -2.519031 -0.932066 15 6 0 0.476097 -1.389242 0.874512 16 6 0 -3.962144 -0.883082 0.470033 17 6 0 -3.505815 -0.255408 -1.770192 18 6 0 2.646865 -0.972223 1.061829 19 6 0 -5.298105 -1.104231 0.181626 20 6 0 -4.838119 -0.464452 -2.111040 21 6 0 -3.125379 2.640802 1.368314 22 6 0 2.399017 -1.310554 2.369018 23 6 0 -5.713721 -0.885743 -1.123086 24 6 0 3.941213 -0.567680 0.495451 25 6 0 -2.673302 3.739745 -0.348529 26 6 0 5.121322 -0.598884 1.252632 27 6 0 4.005423 -0.137051 -0.837308 28 6 0 6.329463 -0.207872 0.701071 29 6 0 5.208908 0.255602 -1.400076 30 6 0 6.380274 0.223307 -0.632153 31 6 0 7.625045 0.627014 -1.205576 32 1 0 -1.531936 -2.012247 1.027365 33 1 0 -0.362464 1.029562 1.164183 34 1 0 -1.834804 0.404888 1.945677 35 1 0 -0.143716 -2.105422 -1.696719 36 1 0 -1.792603 -2.678737 -1.367350 37 1 0 -0.405864 -3.486435 -0.613716 38 1 0 -1.052413 1.228954 -1.322040 39 1 0 -2.797155 0.066051 -2.525142 40 1 0 -5.986649 -1.434916 0.949950 41 1 0 -5.197062 -0.306514 -3.121725 42 1 0 -3.540265 2.262320 2.292251 43 1 0 3.081816 -1.342828 3.205994 44 1 0 -2.693246 4.502183 -1.115131 45 1 0 5.103095 -0.937952 2.283162 46 1 0 3.093027 -0.114478 -1.422621 47 1 0 7.237090 -0.236617 1.294424 48 1 0 5.248652 0.588895 -2.431709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432257 0.000000 3 F 8.740793 4.675494 0.000000 4 O 4.603966 4.267251 6.291341 0.000000 5 N 5.065622 3.600302 6.181115 2.932993 0.000000 6 N 2.560129 5.328575 8.708096 3.119145 4.800224 7 N 5.924170 4.724364 6.524998 2.776760 1.349318 8 N 7.146090 4.941270 6.337866 4.780565 2.188195 9 N 9.347202 12.836934 15.774150 9.533087 11.073391 10 C 3.855031 2.894823 5.668206 1.403493 2.473569 11 C 2.831676 3.094700 6.361176 2.389481 3.834541 12 C 3.663272 2.955941 6.379405 2.404620 1.447652 13 C 5.009699 2.369990 4.134902 2.417158 2.905835 14 C 3.915617 4.097602 6.379201 2.812170 5.019345 15 C 1.747909 4.142677 7.828807 3.018103 4.299116 16 C 5.222585 1.351158 3.588586 3.733994 3.458977 17 C 6.249026 3.613811 3.609942 2.744411 3.655376 18 C 2.535927 6.249747 9.964282 4.387585 5.646063 19 C 6.528532 2.333015 2.342845 4.863909 4.498607 20 C 7.393879 4.108484 2.353237 4.132967 4.652274 21 C 5.946982 3.786391 6.064057 4.199540 1.341379 22 C 1.711329 5.999802 10.139859 5.129208 5.858995 23 C 7.487971 3.588757 1.338551 4.990481 4.983483 24 C 3.976784 7.627177 11.121975 5.182233 6.599886 25 C 7.065174 5.348244 6.575757 4.016008 2.087414 26 C 4.701656 8.713977 12.424578 6.547427 7.723599 27 C 4.970653 8.055294 11.063221 4.902571 6.682834 28 C 6.075741 9.988528 13.527974 7.469165 8.741935 29 C 6.288125 9.417452 12.283772 6.072194 7.833983 30 C 6.762372 10.309710 13.468967 7.269230 8.795624 31 C 8.187137 11.699662 14.728088 8.494222 10.032695 32 H 2.769455 2.339248 6.064691 3.302164 4.100260 33 H 3.272989 3.889422 7.435488 2.587773 2.072561 34 H 3.395208 2.302458 6.348857 3.352499 2.058586 35 H 4.378027 4.953635 6.936563 2.522883 5.184636 36 H 4.785774 3.911475 5.444600 3.097280 5.164605 37 H 3.825250 4.606219 7.062932 3.842027 5.932258 38 H 5.199040 4.597059 6.386035 0.976438 2.440789 39 H 6.456628 4.490667 4.496178 2.321715 3.855019 40 H 6.931666 2.570470 2.607493 5.836678 5.199614 41 H 8.349393 5.192341 2.596162 4.753843 5.450074 42 H 5.850897 3.408374 6.088278 4.873178 2.131037 43 H 2.446996 6.809614 11.099117 6.173002 6.681569 44 H 8.000522 6.350274 7.067612 4.610711 3.128576 45 H 4.433106 8.685805 12.660779 7.042564 7.965597 46 H 4.898827 7.437329 10.140935 3.976973 6.031822 47 H 6.776346 10.845259 14.520873 8.507255 9.645869 48 H 7.111679 9.897053 12.404835 6.229659 8.143673 6 7 8 9 10 6 N 0.000000 7 N 5.083156 0.000000 8 N 6.952962 2.253223 0.000000 9 N 7.606586 10.681314 12.678897 0.000000 10 C 3.224175 2.970456 4.485732 10.370044 0.000000 11 C 2.492986 4.448791 5.927491 10.041519 1.560074 12 C 3.572240 2.424719 3.605066 10.414167 1.545752 13 C 4.664692 3.411209 4.380801 11.812136 1.533401 14 C 3.019101 5.375737 7.006745 10.087133 2.549145 15 C 1.297659 4.884215 6.485527 8.865570 2.552638 16 C 5.515482 4.292286 4.646069 12.912496 2.574999 17 C 5.490903 3.698252 4.703194 12.204538 2.546232 18 C 1.376120 5.980615 7.747677 6.861638 4.431539 19 C 6.845334 5.212907 5.189156 14.208952 3.864437 20 C 6.825953 4.722366 5.238279 13.557951 3.841313 21 C 6.045961 2.196891 1.322757 12.266169 3.592373 22 C 2.313536 6.461607 7.933215 7.770895 4.805644 23 C 7.387937 5.367775 5.444522 14.479840 4.329656 24 C 2.451807 6.695938 8.596793 5.392260 5.540083 25 C 6.392550 1.322913 1.352326 11.723856 4.116072 26 C 3.740692 7.870497 9.662154 4.830557 6.826811 27 C 2.826848 6.506003 8.586446 4.832318 5.600767 28 C 4.874536 8.729478 10.589179 3.508880 7.925215 29 C 4.211453 7.517066 9.613831 3.510406 6.892697 30 C 5.067720 8.575688 10.571372 2.591161 7.958758 31 C 6.462399 9.707591 11.709393 1.162439 9.276200 32 H 3.327738 4.961397 6.080299 10.932574 2.142768 33 H 2.954664 2.728082 4.164355 9.436951 2.158642 34 H 4.049792 3.300329 3.916925 11.093611 2.193287 35 H 2.785946 5.282415 7.155218 9.300043 2.825142 36 H 4.056499 5.498404 6.956209 11.049908 2.763670 37 H 3.254004 6.380951 7.966978 10.131329 3.498596 38 H 3.777765 1.925356 4.054113 9.700647 1.932044 39 H 5.262233 3.551830 4.948262 11.501520 2.706502 40 H 7.577887 6.046848 5.739927 15.048896 4.727423 41 H 7.568115 5.301554 5.829035 13.968098 4.711476 42 H 6.396390 3.225998 2.151506 12.873632 4.000527 43 H 3.357286 7.318654 8.674102 7.742371 5.824545 44 H 7.097031 2.102350 2.148838 11.886401 4.950524 45 H 4.104018 8.277785 9.912151 5.632105 7.118154 46 H 2.444920 5.767961 7.928403 5.652853 4.819296 47 H 5.841530 9.676565 11.460800 3.490061 8.904351 48 H 4.841159 7.659420 9.816113 3.492965 7.220736 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523218 2.527033 0.000000 14 C 1.529565 3.900438 3.069612 0.000000 15 C 1.504414 2.901994 3.869071 2.485098 0.000000 16 C 3.157559 3.097310 1.394913 3.824094 4.485285 17 C 3.565942 3.638286 1.396211 3.623915 4.912806 18 C 3.671427 4.438515 5.901753 4.274153 2.218383 19 C 4.436436 4.399981 2.450151 4.842497 5.822605 20 C 4.739928 4.802977 2.440806 4.679222 6.165197 21 C 4.893579 2.531436 3.603627 6.108193 5.427313 22 C 3.911266 4.569728 6.185962 4.754910 2.436670 23 C 5.068170 5.084815 2.796362 5.178930 6.523631 24 C 4.935945 5.559464 7.037316 5.324583 3.581296 25 C 5.633594 3.473874 4.211646 6.558322 6.141747 26 C 6.165646 6.695190 8.331530 6.599623 4.727129 27 C 5.214501 5.811757 7.050168 5.366728 4.117579 28 C 7.356296 7.822917 9.434297 7.673180 5.973911 29 C 6.576286 7.078827 8.319433 6.637634 5.502614 30 C 7.537834 7.995440 9.434199 7.694598 6.303146 31 C 8.912040 9.317575 10.733020 9.000050 7.713592 32 H 1.094574 2.816026 2.629856 2.151242 2.108008 33 H 2.798965 1.093128 3.462962 4.144956 2.576375 34 H 2.760916 1.090029 2.831267 4.230336 3.115535 35 H 2.163581 4.177923 3.541185 1.090941 2.740130 36 H 2.170766 4.235774 2.696349 1.093023 3.440312 37 H 2.163395 4.699190 4.010654 1.093056 2.718620 38 H 3.219037 2.407516 2.731212 3.776477 3.743812 39 H 3.754061 3.871606 2.129350 3.632907 4.938593 40 H 5.147718 5.083967 3.426217 5.620466 6.463348 41 H 5.623704 5.711586 3.426257 5.385111 7.023315 42 H 5.082371 2.871506 3.910988 6.383673 5.610263 43 H 4.945875 5.446552 7.187401 5.796308 3.496817 44 H 6.481440 4.456800 5.009804 7.273566 6.979420 45 H 6.352652 6.870009 8.599408 6.907752 4.857681 46 H 4.559823 5.213332 6.203694 4.604340 3.708122 47 H 8.296550 8.725042 10.418675 8.649070 6.871382 48 H 7.039584 7.512628 8.569137 6.966214 6.133628 16 17 18 19 20 16 C 0.000000 17 C 2.370827 0.000000 18 C 6.636050 6.810994 0.000000 19 C 1.384513 2.782517 7.994668 0.000000 20 C 2.757630 1.391010 8.145545 2.424299 0.000000 21 C 3.731600 4.287538 6.816647 4.489347 4.968096 22 C 6.652311 7.287897 1.372822 8.004557 8.553534 23 C 2.367711 2.385564 8.641801 1.386632 1.385720 24 C 7.909689 7.790307 1.469618 9.260204 9.158664 25 C 4.868438 4.321511 7.245407 5.534868 5.046598 26 C 9.121545 9.147838 2.509727 10.486509 10.512983 27 C 8.108503 7.569874 2.479902 9.409001 8.940795 28 C 10.316320 10.141109 3.778348 11.673629 11.519057 29 C 9.428791 8.737535 3.759334 10.712060 10.097856 30 C 10.459661 9.962884 4.270505 11.781728 11.336334 31 C 11.804702 11.180050 5.699207 13.112183 12.543589 32 H 2.737068 3.848248 4.306415 3.965324 4.814157 33 H 4.134942 4.488024 3.615754 5.466172 5.743749 34 H 2.891706 4.127463 4.771056 4.169384 5.121777 35 H 4.557337 3.838185 4.084246 5.576584 4.990177 36 H 3.362626 2.994979 5.340597 4.143300 3.838137 37 H 4.538621 4.624572 4.295097 5.499226 5.569492 38 H 4.017307 2.902301 4.920636 5.072540 4.221577 39 H 3.350989 1.084197 6.601645 3.866640 2.149057 40 H 2.152548 3.865870 8.646627 1.083406 3.410364 41 H 3.841638 2.165541 8.914734 3.399808 1.084098 42 H 3.659510 4.779497 7.089202 4.344928 5.339352 43 H 7.570615 8.327172 2.219003 8.912171 9.579549 44 H 5.755339 4.870734 7.951419 6.316546 5.500888 45 H 9.244945 9.539858 2.743337 10.612684 10.879382 46 H 7.344952 6.609492 2.665948 8.600251 7.968656 47 H 11.248127 11.171492 4.654609 12.614364 12.548297 48 H 9.768601 8.819928 4.627223 10.996830 10.146689 21 22 23 24 25 21 C 0.000000 22 C 6.865390 0.000000 23 C 5.034193 8.842611 0.000000 24 C 7.809800 2.537811 9.794824 0.000000 25 C 2.087965 7.656305 5.589206 7.938390 0.000000 26 C 8.860984 3.027167 11.096147 1.402481 9.063310 27 C 7.964269 3.773351 9.752127 1.402074 7.737818 28 C 9.897181 4.409803 12.199399 2.423938 9.886107 29 C 9.100192 4.955240 10.985591 2.424431 8.681834 30 C 10.010175 5.216336 12.154658 2.801101 9.716636 31 C 11.236186 6.621424 13.424527 4.229823 10.792570 32 H 4.930129 4.212457 4.835367 5.685514 6.023389 33 H 3.204912 3.814911 6.126658 4.638968 3.869542 34 H 2.645419 4.587723 5.111656 6.034188 4.133731 35 H 6.388379 4.860815 5.730762 4.884353 6.510177 36 H 6.128429 5.779451 4.318525 6.387741 6.558242 37 H 6.990510 4.636649 5.932656 5.352239 7.578211 38 H 3.678112 5.655562 5.122433 5.609587 3.143101 39 H 4.679323 7.269666 3.373134 7.411559 4.271886 40 H 4.997336 8.505799 2.161841 9.976028 6.280242 41 H 5.756647 9.426387 2.144062 9.831595 5.516539 42 H 1.081222 6.931550 5.128229 8.198165 3.147718 43 H 7.601029 1.080640 9.813833 2.947281 8.461002 44 H 3.133525 8.476930 6.176818 8.503737 1.081383 45 H 9.019547 2.730978 11.340580 2.164020 9.448757 46 H 7.351834 4.035936 8.845529 2.145650 7.018494 47 H 10.754802 5.071000 13.190497 3.407457 10.804009 48 H 9.422042 5.897059 11.138252 3.408126 8.776380 26 27 28 29 30 26 C 0.000000 27 C 2.413787 0.000000 28 C 1.384455 2.787971 0.000000 29 C 2.788310 1.385373 2.425957 0.000000 30 C 2.411093 2.410780 1.402134 1.401017 0.000000 31 C 3.716751 3.717671 2.451707 2.452243 1.428723 32 H 6.805452 6.136425 8.072412 7.514957 8.387775 33 H 5.721151 4.944228 6.821115 6.181798 7.024342 34 H 7.062263 6.492069 8.281291 7.799373 8.611950 35 H 6.220044 4.672090 7.159060 5.857731 7.008475 36 H 7.680654 6.352812 8.737934 7.591612 8.703924 37 H 6.509300 5.543268 7.605410 6.793148 7.733963 38 H 6.934329 5.261429 7.787781 6.337005 7.532072 39 H 8.798635 7.011783 9.683937 8.086949 9.371944 40 H 11.143500 10.233292 12.379588 11.563778 12.577502 41 H 11.211134 9.483302 12.144311 10.562398 11.853835 42 H 9.180980 8.514020 10.297827 9.706092 10.541670 43 H 2.920388 4.319171 4.255582 5.319340 5.297544 44 H 9.627806 8.153027 10.338882 8.975448 10.043446 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391992 1.084236 3.872119 2.148120 3.397784 47 H 2.146965 3.872708 1.084749 3.408245 2.158092 48 H 3.873163 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341349 3.261746 0.000000 34 H 9.973389 2.603376 1.780095 0.000000 35 H 8.249913 3.058834 4.249793 4.735872 0.000000 36 H 9.982297 2.499363 4.712265 4.526220 1.776514 37 H 9.042469 2.476775 4.853559 4.871833 1.774489 38 H 8.699090 4.031753 2.587874 3.459652 3.476230 39 H 10.520370 4.305857 4.524067 4.585755 3.527368 40 H 13.934707 4.492636 6.144185 4.649104 6.449365 41 H 12.998059 5.792895 6.597533 6.122862 5.550048 42 H 11.814109 4.889299 3.590355 2.545341 6.820968 43 H 6.631980 5.145993 4.654062 5.368059 5.917955 44 H 11.022352 6.955339 4.763078 5.185875 7.106251 45 H 4.580463 6.837746 5.915705 7.074713 6.688159 46 H 4.597402 5.567247 4.465512 5.991552 3.809920 47 H 2.673269 8.950977 7.705413 9.117835 8.180199 48 H 2.674341 8.044097 6.679015 8.328908 6.072658 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977434 4.811926 0.000000 39 H 3.143798 4.689561 2.417420 0.000000 40 H 4.950453 6.148085 6.050193 4.949954 0.000000 41 H 4.505066 6.273563 4.772279 2.500854 4.298288 42 H 6.392264 7.163609 4.507811 5.346315 4.632075 43 H 6.816163 5.599030 6.648985 8.330255 9.345334 44 H 7.241573 8.324755 3.667312 4.655984 7.096493 45 H 7.994200 6.725719 7.455417 9.302783 11.180647 46 H 5.517958 4.926120 4.358853 5.995197 9.476981 47 H 9.725449 8.521564 8.815307 10.740892 13.282389 48 H 7.835148 7.203260 6.429965 8.063318 11.906444 41 42 43 44 45 41 H 0.000000 42 H 6.217316 0.000000 43 H 10.471571 7.594996 0.000000 44 H 5.780924 4.164695 9.283728 0.000000 45 H 11.649239 9.216805 2.258565 10.095861 0.000000 46 H 8.464597 7.965551 4.788846 7.408715 4.295499 47 H 13.195280 11.108183 4.705752 11.263825 2.454263 48 H 10.506703 10.117371 6.341169 8.951030 4.958070 46 47 48 46 H 0.000000 47 H 4.956865 0.000000 48 H 2.481876 4.303420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758249 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319666575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000001 -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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2310 1076. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2310 1076. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000089 -0.000002581 -0.000002089 2 9 0.000000264 -0.000001697 -0.000000577 3 9 -0.000000229 0.000000960 0.000000295 4 8 0.000000141 0.000000651 -0.000000069 5 7 -0.000000283 -0.000000873 0.000002420 6 7 0.000000353 -0.000000101 -0.000001228 7 7 0.000000260 0.000000087 0.000002266 8 7 -0.000000167 -0.000000752 0.000003908 9 7 -0.000000141 0.000002008 -0.000000425 10 6 0.000000310 -0.000000101 0.000000557 11 6 -0.000000043 -0.000000202 -0.000000800 12 6 0.000000254 -0.000000796 0.000000988 13 6 -0.000000414 0.000000365 -0.000000700 14 6 0.000000023 0.000000481 -0.000002441 15 6 0.000000308 -0.000000684 -0.000000643 16 6 -0.000000240 -0.000000901 0.000000757 17 6 -0.000000378 0.000001440 0.000000367 18 6 -0.000000495 -0.000001237 -0.000001638 19 6 0.000000460 -0.000000368 0.000000328 20 6 -0.000000598 0.000001631 0.000000661 21 6 0.000000397 -0.000001394 0.000003020 22 6 0.000000795 -0.000001812 -0.000001034 23 6 0.000000051 0.000001000 -0.000000430 24 6 0.000000302 -0.000000210 -0.000001011 25 6 -0.000000529 0.000000209 0.000004742 26 6 0.000000717 -0.000000995 -0.000001071 27 6 -0.000000243 0.000001152 -0.000001428 28 6 -0.000000052 -0.000000594 -0.000000585 29 6 -0.000000331 0.000001436 -0.000000433 30 6 0.000000170 0.000001052 -0.000001039 31 6 -0.000000775 0.000001085 -0.000000670 32 1 0.000000406 -0.000000932 -0.000001600 33 1 0.000000046 -0.000001025 0.000001198 34 1 0.000000224 -0.000001928 0.000000655 35 1 -0.000000184 0.000001571 -0.000001777 36 1 -0.000000057 0.000001272 -0.000001933 37 1 -0.000000092 0.000000653 -0.000002954 38 1 -0.000000307 0.000001477 0.000001417 39 1 -0.000000290 0.000002089 0.000000752 40 1 0.000000164 -0.000001179 -0.000000174 41 1 -0.000000571 0.000002592 0.000000620 42 1 0.000000166 -0.000001994 0.000002671 43 1 0.000000727 -0.000002707 -0.000001637 44 1 -0.000000286 0.000000764 0.000004572 45 1 0.000000387 -0.000001866 -0.000001699 46 1 -0.000000061 0.000001399 -0.000000461 47 1 0.000000277 -0.000000887 -0.000001278 48 1 -0.000000524 0.000002444 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004742 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000626 RMS 0.000000154 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= -1.76D-10 DEPred=-2.24D-11 R= 7.83D+00 Trust test= 7.83D+00 RLast= 1.64D-04 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 -1 0 Eigenvalues --- 0.00097 0.00258 0.00291 0.00352 0.00544 Eigenvalues --- 0.00667 0.00983 0.01266 0.01432 0.01500 Eigenvalues --- 0.01806 0.01866 0.01944 0.02059 0.02074 Eigenvalues --- 0.02135 0.02141 0.02162 0.02175 0.02181 Eigenvalues --- 0.02183 0.02200 0.02211 0.02215 0.02239 Eigenvalues --- 0.02248 0.02269 0.02277 0.02296 0.02437 Eigenvalues --- 0.02490 0.02518 0.02542 0.02912 0.03876 Eigenvalues --- 0.04778 0.04905 0.05511 0.05614 0.05700 Eigenvalues --- 0.05710 0.05851 0.06352 0.06626 0.06709 Eigenvalues --- 0.07143 0.07960 0.08492 0.09337 0.12657 Eigenvalues --- 0.14263 0.15065 0.15535 0.15959 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16006 Eigenvalues --- 0.16021 0.16102 0.16226 0.16815 0.17227 Eigenvalues --- 0.17923 0.18907 0.19943 0.22023 0.22263 Eigenvalues --- 0.22704 0.22956 0.23303 0.23803 0.24214 Eigenvalues --- 0.24422 0.24666 0.24827 0.24960 0.25013 Eigenvalues --- 0.25128 0.25681 0.25877 0.26463 0.27333 Eigenvalues --- 0.27764 0.28629 0.29099 0.30393 0.30505 Eigenvalues --- 0.32091 0.32958 0.34214 0.34450 0.34468 Eigenvalues --- 0.34501 0.34664 0.34829 0.35083 0.35188 Eigenvalues --- 0.35390 0.35403 0.35421 0.35487 0.35544 Eigenvalues --- 0.35560 0.35635 0.35796 0.35923 0.36030 Eigenvalues --- 0.36786 0.41303 0.41754 0.42448 0.42808 Eigenvalues --- 0.42937 0.44544 0.45166 0.45610 0.46456 Eigenvalues --- 0.46736 0.46875 0.47568 0.47673 0.47719 Eigenvalues --- 0.48679 0.49052 0.49512 0.50648 0.52099 Eigenvalues --- 0.53458 0.54592 0.56172 0.56858 0.61393 Eigenvalues --- 0.64094 0.66276 1.26200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.08793382D-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: 0.33261 0.66739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 0.00000 2.04211 R40 2.65030 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 -0.00000 0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 0.00000 -0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 0.00000 -0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94539 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 -0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 0.00000 -0.00000 1.92303 A31 1.93082 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 -0.00000 0.00000 -0.00000 2.10991 A38 2.19054 -0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A41 2.15818 -0.00000 -0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 -0.00000 0.00000 -0.00000 0.00000 2.13382 A43 2.05497 -0.00000 -0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 -0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04885 -0.00000 0.00000 -0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 -0.00000 0.00000 2.11096 A50 2.12337 0.00000 -0.00000 0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 -0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 -0.00000 0.00000 0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 0.00000 0.00000 -0.00000 0.00000 2.10114 A75 2.09127 -0.00000 -0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 0.00000 -0.00000 0.00000 0.00000 2.09202 A78 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 -0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 -0.00000 0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 -0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 0.00000 0.00000 -0.00000 0.00000 0.00653 D2 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00440 -0.00000 -0.00000 0.00000 -0.00000 -0.00441 D4 3.13334 -0.00000 -0.00001 -0.00000 -0.00001 3.13333 D5 -2.80376 0.00000 0.00000 -0.00000 0.00000 -2.80376 D6 -0.72375 0.00000 0.00000 -0.00000 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0.00000 -0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.295222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709286 2.571363 2 9 0 -3.564333 -1.101364 1.742728 3 9 0 -7.000657 -1.092416 -1.427736 4 8 0 -0.861639 0.273326 -1.259791 5 7 0 -2.120090 2.033938 0.719858 6 7 0 1.546553 -1.026233 0.237136 7 7 0 -1.816555 2.732714 -0.393803 8 7 0 -3.499016 3.732983 0.722354 9 7 0 8.638066 0.955714 -1.671393 10 6 0 -1.551097 -0.214865 -0.139027 11 6 0 -0.886725 -1.567967 0.262913 12 6 0 -1.421547 0.801593 1.018288 13 6 0 -3.028169 -0.455072 -0.473507 14 6 0 -0.802806 -2.519057 -0.932058 15 6 0 0.476093 -1.389261 0.874511 16 6 0 -3.962144 -0.883077 0.470044 17 6 0 -3.505825 -0.255425 -1.770191 18 6 0 2.646858 -0.972237 1.061828 19 6 0 -5.298109 -1.104215 0.181647 20 6 0 -4.838133 -0.464459 -2.111028 21 6 0 -3.125333 2.640826 1.368295 22 6 0 2.399015 -1.310581 2.369015 23 6 0 -5.713732 -0.885733 -1.123064 24 6 0 3.941205 -0.567679 0.495454 25 6 0 -2.673261 3.739742 -0.348565 26 6 0 5.121320 -0.598925 1.252623 27 6 0 4.005404 -0.136992 -0.837287 28 6 0 6.329458 -0.207895 0.701069 29 6 0 5.208886 0.255679 -1.400048 30 6 0 6.380259 0.223343 -0.632136 31 6 0 7.625026 0.627070 -1.205553 32 1 0 -1.531943 -2.012255 1.027369 33 1 0 -0.362449 1.029547 1.164160 34 1 0 -1.834794 0.404891 1.945660 35 1 0 -0.143718 -2.105462 -1.696711 36 1 0 -1.792615 -2.678753 -1.367346 37 1 0 -0.405890 -3.486464 -0.613700 38 1 0 -1.052408 1.228921 -1.322068 39 1 0 -2.797166 0.066022 -2.525147 40 1 0 -5.986652 -1.434889 0.949978 41 1 0 -5.197082 -0.306526 -3.121712 42 1 0 -3.540213 2.262363 2.292243 43 1 0 3.081815 -1.342856 3.205990 44 1 0 -2.693202 4.502172 -1.115177 45 1 0 5.103100 -0.938043 2.283137 46 1 0 3.093003 -0.114388 -1.422591 47 1 0 7.237091 -0.236672 1.294412 48 1 0 5.248622 0.589018 -2.431666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432254 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603978 4.267252 6.291342 0.000000 5 N 5.065641 3.600307 6.181114 2.932995 0.000000 6 N 2.560129 5.328564 8.708098 3.119140 4.800201 7 N 5.924190 4.724366 6.524993 2.776758 1.349319 8 N 7.146107 4.941289 6.337890 4.780573 2.188195 9 N 9.347200 12.836913 15.774151 9.533073 11.073327 10 C 3.855040 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094698 6.361179 2.389481 3.834542 12 C 3.663290 2.955941 6.379402 2.404622 1.447652 13 C 5.009704 2.369991 4.134902 2.417159 2.905839 14 C 3.915607 4.097604 6.379212 2.812165 5.019345 15 C 1.747908 4.142671 7.828808 3.018107 4.299113 16 C 5.222584 1.351158 3.588586 3.733996 3.458980 17 C 6.249031 3.613811 3.609941 2.744413 3.655377 18 C 2.535926 6.249735 9.964282 4.387585 5.646046 19 C 6.528530 2.333015 2.342845 4.863910 4.498608 20 C 7.393882 4.108485 2.353237 4.132969 4.652275 21 C 5.946998 3.786410 6.064076 4.199547 1.341379 22 C 1.711330 5.999793 10.139859 5.129216 5.858996 23 C 7.487971 3.588757 1.338551 4.990482 4.983483 24 C 3.976784 7.627162 11.121975 5.182228 6.599853 25 C 7.065192 5.348254 6.575767 4.016011 2.087414 26 C 4.701655 8.713967 12.424579 6.547431 7.723589 27 C 4.970653 8.055272 11.063220 4.902549 6.682763 28 C 6.075740 9.988515 13.527976 7.469165 8.741912 29 C 6.288124 9.417429 12.283772 6.072171 7.833907 30 C 6.762371 10.309691 13.468968 7.269219 8.795571 31 C 8.187135 11.699641 14.728089 8.494208 10.032636 32 H 2.769452 2.339245 6.064690 3.302164 4.100262 33 H 3.273008 3.889419 7.435486 2.587779 2.072561 34 H 3.395226 2.302453 6.348847 3.352500 2.058586 35 H 4.378015 4.953640 6.936585 2.522884 5.184639 36 H 4.785768 3.911483 5.444613 3.097265 5.164601 37 H 3.825236 4.606215 7.062936 3.842026 5.932258 38 H 5.199056 4.597060 6.386035 0.976439 2.440790 39 H 6.456635 4.490666 4.496179 2.321716 3.855020 40 H 6.931662 2.570471 2.607492 5.836679 5.199616 41 H 8.349398 5.192341 2.596162 4.753845 5.450074 42 H 5.850912 3.408402 6.088305 4.873189 2.131038 43 H 2.446997 6.809606 11.099115 6.173011 6.681572 44 H 8.000540 6.350283 7.067621 4.610712 3.128576 45 H 4.433104 8.685800 12.660780 7.042576 7.965613 46 H 4.898827 7.437303 10.140933 3.976936 6.031727 47 H 6.776345 10.845249 14.520876 8.507261 9.645860 48 H 7.111679 9.897026 12.404835 6.229626 8.143575 6 7 8 9 10 6 N 0.000000 7 N 5.083135 0.000000 8 N 6.952937 2.253224 0.000000 9 N 7.606587 10.681249 12.678801 0.000000 10 C 3.224166 2.970454 4.485741 10.370026 0.000000 11 C 2.492986 4.448788 5.927497 10.041522 1.560074 12 C 3.572221 2.424719 3.605066 10.414123 1.545752 13 C 4.664689 3.411208 4.380820 11.812125 1.533402 14 C 3.019111 5.375733 7.006756 10.087157 2.549144 15 C 1.297660 4.884212 6.485524 8.865571 2.552638 16 C 5.515476 4.292286 4.646090 12.912482 2.575000 17 C 5.490904 3.698249 4.703214 12.204537 2.546233 18 C 1.376119 5.980601 7.747652 6.861637 4.431534 19 C 6.845331 5.212905 5.189180 14.208942 3.864437 20 C 6.825956 4.722362 5.238302 13.557954 3.841314 21 C 6.045937 2.196891 1.322757 12.266086 3.592382 22 C 2.313537 6.461611 7.933208 7.770891 4.805647 23 C 7.387937 5.367771 5.444546 14.479838 4.329657 24 C 2.451807 6.695907 8.596747 5.392259 5.540074 25 C 6.392526 1.322913 1.352326 11.723771 4.116076 26 C 3.740691 7.870492 9.662132 4.830556 6.826810 27 C 2.826851 6.505928 8.586356 4.832318 5.600744 28 C 4.874535 8.729459 10.589139 3.508879 7.925210 29 C 4.211455 7.516984 9.613729 3.510407 6.892673 30 C 5.067721 8.575635 10.571295 2.591161 7.958743 31 C 6.462399 9.707530 11.709305 1.162439 9.276182 32 H 3.327739 4.961397 6.080310 10.932577 2.142768 33 H 2.954639 2.728086 4.164350 9.436900 2.158643 34 H 4.049775 3.300329 3.916925 11.093569 2.193286 35 H 2.785950 5.282414 7.155231 9.300063 2.825146 36 H 4.056504 5.498393 6.956220 11.049928 2.763664 37 H 3.254027 6.380948 7.966987 10.131377 3.498595 38 H 3.777755 1.925354 4.054119 9.700616 1.932044 39 H 5.262235 3.551826 4.948279 11.501521 2.706502 40 H 7.577883 6.046847 5.739952 15.048885 4.727424 41 H 7.568121 5.301550 5.829057 13.968107 4.711478 42 H 6.396367 3.225999 2.151505 12.873547 4.000540 43 H 3.357286 7.318661 8.674094 7.742365 5.824549 44 H 7.097008 2.102349 2.148838 11.886310 4.950526 45 H 4.104014 8.277807 9.912161 5.632105 7.118160 46 H 2.444926 5.767855 7.928289 5.652853 4.819263 47 H 5.841529 9.676561 11.460776 3.490060 8.904351 48 H 4.841163 7.659311 9.815983 3.492966 7.220706 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901990 3.869071 2.485099 0.000000 16 C 3.157559 3.097308 1.394913 3.824099 4.485283 17 C 3.565945 3.638285 1.396210 3.623922 4.912810 18 C 3.671426 4.438501 5.901750 4.274157 2.218382 19 C 4.436437 4.399978 2.450151 4.842506 5.822604 20 C 4.739932 4.802975 2.440806 4.679231 6.165201 21 C 4.893585 2.531436 3.603645 6.108203 5.427310 22 C 3.911266 4.569730 6.185964 4.754909 2.436670 23 C 5.068172 5.084812 2.796362 5.178940 6.523632 24 C 4.935945 5.559439 7.037311 5.324595 3.581296 25 C 5.633596 3.473874 4.211655 6.558326 6.141744 26 C 6.165645 6.695183 8.331530 6.599622 4.727128 27 C 5.214505 5.811704 7.050154 5.366760 4.117581 28 C 7.356295 7.822900 9.434295 7.673185 5.973910 29 C 6.576291 7.078772 8.319419 6.637667 5.502616 30 C 7.537835 7.995402 9.434190 7.694618 6.303147 31 C 8.912042 9.317532 10.733010 9.000071 7.713593 32 H 1.094573 2.816027 2.629855 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144953 2.576369 34 H 2.760914 1.090029 2.831263 4.230335 3.115532 35 H 2.163581 4.177922 3.541196 1.090941 2.740126 36 H 2.170765 4.235770 2.696349 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093056 2.718626 38 H 3.219037 2.407517 2.731213 3.776473 3.743815 39 H 3.754062 3.871605 2.129349 3.632910 4.938597 40 H 5.147720 5.083965 3.426217 5.620474 6.463346 41 H 5.623709 5.711585 3.426257 5.385122 7.023320 42 H 5.082383 2.871508 3.911012 6.383690 5.610261 43 H 4.945876 5.446555 7.187403 5.796307 3.496817 44 H 6.481441 4.456800 5.009811 7.273567 6.979417 45 H 6.352647 6.870021 8.599413 6.907736 4.857677 46 H 4.559830 5.213259 6.203675 4.604388 3.708126 47 H 8.296549 8.725035 10.418676 8.649069 6.871381 48 H 7.039590 7.512558 8.569118 6.966257 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731621 4.287556 6.816623 4.489367 4.968115 22 C 6.652307 7.287902 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909680 7.790308 1.469619 9.260198 9.158667 25 C 4.868449 4.321521 7.245387 5.534878 5.046608 26 C 9.121540 9.147843 2.509726 10.486506 10.512989 27 C 8.108488 7.569868 2.479903 9.408991 8.940795 28 C 10.316313 10.141113 3.778347 11.673624 11.519063 29 C 9.428775 8.737529 3.759335 10.712050 10.097855 30 C 10.459649 9.962883 4.270505 11.781720 11.336336 31 C 11.804689 11.180048 5.699207 13.112173 12.543591 32 H 2.737066 3.848247 4.306414 3.965323 4.814156 33 H 4.134940 4.488026 3.615735 5.466170 5.743750 34 H 2.891699 4.127458 4.771043 4.169375 5.121770 35 H 4.557349 3.838203 4.084244 5.576600 4.990199 36 H 3.362634 2.994978 5.340599 4.143312 3.838143 37 H 4.538620 4.624574 4.295113 5.499226 5.569496 38 H 4.017308 2.902302 4.920633 5.072540 4.221577 39 H 3.350989 1.084197 6.601649 3.866640 2.149058 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659539 4.779520 7.089176 4.344958 5.339378 43 H 7.570611 8.327177 2.219003 8.912167 9.579553 44 H 5.755349 4.870742 7.951399 6.316555 5.500897 45 H 9.244944 9.539865 2.743336 10.612682 10.879388 46 H 7.344933 6.609482 2.665950 8.600238 7.968652 47 H 11.248124 11.171499 4.654609 12.614361 12.548304 48 H 9.768582 8.819919 4.627223 10.996817 10.146687 21 22 23 24 25 21 C 0.000000 22 C 6.865382 0.000000 23 C 5.034213 8.842611 0.000000 24 C 7.809758 2.537811 9.794823 0.000000 25 C 2.087964 7.656304 5.589216 7.938351 0.000000 26 C 8.860963 3.027166 11.096148 1.402481 9.063296 27 C 7.964187 3.773350 9.752122 1.402074 7.737731 28 C 9.897145 4.409801 12.199400 2.423938 9.886077 29 C 9.100102 4.955238 10.985587 2.424430 8.681737 30 C 10.010106 5.216334 12.154656 2.801100 9.716568 31 C 11.236108 6.621422 13.424524 4.229822 10.792492 32 H 4.930140 4.212457 4.835366 5.685515 6.023394 33 H 3.204906 3.814912 6.126657 4.638937 3.869542 34 H 2.645419 4.587724 5.111647 6.034166 4.133730 35 H 6.388390 4.860808 5.730782 4.884358 6.510184 36 H 6.128440 5.779450 4.318536 6.387749 6.558241 37 H 6.990519 4.636652 5.932658 5.352266 7.578214 38 H 3.678117 5.655570 5.122432 5.609574 3.143103 39 H 4.679337 7.269673 3.373134 7.411562 4.271895 40 H 4.997357 8.505793 2.161842 9.976020 6.280253 41 H 5.756665 9.426394 2.144062 9.831601 5.516549 42 H 1.081222 6.931540 5.128257 8.198122 3.147717 43 H 7.601021 1.080640 9.813832 2.947279 8.461002 44 H 3.133525 8.476930 6.176826 8.503697 1.081383 45 H 9.019554 2.730978 11.340582 2.164020 9.448774 46 H 7.351731 4.035935 8.845522 2.145650 7.018380 47 H 10.754780 5.070999 13.190500 3.407457 10.803996 48 H 9.421929 5.897057 11.138246 3.408126 8.776252 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451707 2.452243 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387777 33 H 5.721142 4.944163 6.821095 6.181732 7.024297 34 H 7.062257 6.492022 8.281276 7.799324 8.611916 35 H 6.220036 4.672120 7.159058 5.857761 7.008490 36 H 7.680652 6.352837 8.737937 7.591638 8.703939 37 H 6.509308 5.543327 7.605428 6.793209 7.734004 38 H 6.934332 5.261387 7.787776 6.336961 7.532046 39 H 8.798643 7.011779 9.683944 8.086945 9.371946 40 H 11.143494 10.233281 12.379581 11.563767 12.577492 41 H 11.211143 9.483306 12.144320 10.562404 11.853842 42 H 9.180955 8.513942 10.297787 9.706005 10.541601 43 H 2.920386 4.319168 4.255579 5.319335 5.297539 44 H 9.627794 8.152937 10.338852 8.975346 10.043375 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341300 3.261745 0.000000 34 H 9.973350 2.603377 1.780095 0.000000 35 H 8.249931 3.058834 4.249789 4.735871 0.000000 36 H 9.982315 2.499366 4.712259 4.526217 1.776515 37 H 9.042514 2.476771 4.853558 4.871831 1.774490 38 H 8.699061 4.031752 2.587880 3.459653 3.476231 39 H 10.520370 4.305855 4.524071 4.585750 3.527383 40 H 13.934696 4.492635 6.144182 4.649096 6.449380 41 H 12.998067 5.792895 6.597535 6.122855 5.550071 42 H 11.814031 4.889316 3.590347 2.545344 6.820984 43 H 6.631974 5.145993 4.654064 5.368063 5.917947 44 H 11.022269 6.955341 4.763078 5.185874 7.106255 45 H 4.580463 6.837740 5.915720 7.074726 6.688136 46 H 4.597401 5.567255 4.465424 5.991490 3.809971 47 H 2.673269 8.950975 7.705406 9.117830 8.180191 48 H 2.674341 8.044104 6.678933 8.328846 6.072702 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143789 4.689561 2.417419 0.000000 40 H 4.950468 6.148085 6.050193 4.949954 0.000000 41 H 4.505070 6.273568 4.772279 2.500856 4.298288 42 H 6.392285 7.163623 4.507818 5.346333 4.632106 43 H 6.816163 5.599032 6.648995 8.330262 9.345327 44 H 7.241569 8.324756 3.667312 4.655991 7.096504 45 H 7.994184 6.725703 7.455435 9.302792 11.180643 46 H 5.517996 4.926200 4.358786 5.995187 9.476968 47 H 9.725446 8.521572 8.815311 10.740901 13.282384 48 H 7.835185 7.203336 6.429903 8.063310 11.906430 41 42 43 44 45 41 H 0.000000 42 H 6.217340 0.000000 43 H 10.471577 7.594984 0.000000 44 H 5.780932 4.164695 9.283730 0.000000 45 H 11.649248 9.216808 2.258567 10.095880 0.000000 46 H 8.464599 7.965456 4.788843 7.408596 4.295500 47 H 13.195291 11.108156 4.705750 11.263812 2.454264 48 H 10.506707 10.117264 6.341163 8.950893 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322763805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3469 3310. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3367 2816. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000432 -0.000002378 -0.000001619 2 9 0.000000338 -0.000001759 -0.000000292 3 9 -0.000000178 0.000000981 0.000000250 4 8 -0.000000228 0.000000995 0.000000334 5 7 -0.000000143 -0.000000760 0.000002430 6 7 0.000000109 -0.000000211 -0.000001195 7 7 -0.000000009 0.000000213 0.000002679 8 7 -0.000000172 -0.000000884 0.000004158 9 7 -0.000000248 0.000001881 -0.000000492 10 6 0.000000049 0.000000052 0.000000260 11 6 0.000000059 -0.000000301 -0.000001115 12 6 0.000000185 -0.000001008 0.000001009 13 6 -0.000000147 0.000000284 0.000000055 14 6 -0.000000028 0.000000762 -0.000002181 15 6 0.000000206 -0.000000705 -0.000001178 16 6 0.000000043 -0.000000616 -0.000000118 17 6 -0.000000280 0.000001439 0.000000464 18 6 0.000000117 -0.000000928 -0.000001319 19 6 0.000000144 -0.000000404 0.000000020 20 6 -0.000000354 0.000001697 0.000000483 21 6 0.000000187 -0.000001370 0.000002953 22 6 0.000000473 -0.000002013 -0.000001364 23 6 -0.000000157 0.000000778 0.000000181 24 6 0.000000141 -0.000000263 -0.000001084 25 6 -0.000000205 0.000000205 0.000004035 26 6 0.000000324 -0.000000945 -0.000001246 27 6 -0.000000168 0.000000936 -0.000000842 28 6 0.000000115 -0.000000399 -0.000001048 29 6 -0.000000215 0.000001447 -0.000000525 30 6 -0.000000031 0.000000880 -0.000000834 31 6 -0.000000420 0.000001310 -0.000000584 32 1 0.000000300 -0.000001021 -0.000001520 33 1 0.000000106 -0.000001061 0.000001107 34 1 0.000000317 -0.000001856 0.000000708 35 1 -0.000000201 0.000001511 -0.000001783 36 1 -0.000000084 0.000001177 -0.000002010 37 1 0.000000018 0.000000547 -0.000002996 38 1 -0.000000229 0.000001192 0.000001386 39 1 -0.000000379 0.000002150 0.000000633 40 1 0.000000222 -0.000001142 -0.000000225 41 1 -0.000000536 0.000002598 0.000000633 42 1 0.000000281 -0.000002170 0.000002623 43 1 0.000000617 -0.000002773 -0.000001650 44 1 -0.000000357 0.000000881 0.000004578 45 1 0.000000406 -0.000001853 -0.000001633 46 1 -0.000000200 0.000001384 -0.000000528 47 1 0.000000225 -0.000000874 -0.000001320 48 1 -0.000000449 0.000002393 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004578 RMS 0.000001253 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 0.000000044 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= 6.50D-11 DEPred=-4.30D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 1.08D-04 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00072 0.00190 0.00292 0.00367 0.00558 Eigenvalues --- 0.00668 0.00989 0.01265 0.01438 0.01504 Eigenvalues --- 0.01808 0.01860 0.01971 0.02060 0.02074 Eigenvalues --- 0.02136 0.02143 0.02170 0.02174 0.02182 Eigenvalues --- 0.02185 0.02202 0.02211 0.02216 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02296 0.02441 Eigenvalues --- 0.02501 0.02519 0.02551 0.02913 0.03908 Eigenvalues --- 0.04869 0.04922 0.05524 0.05621 0.05702 Eigenvalues --- 0.05736 0.05860 0.06370 0.06642 0.06824 Eigenvalues --- 0.07196 0.08098 0.08562 0.09326 0.12719 Eigenvalues --- 0.14481 0.15473 0.15641 0.15959 0.15996 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16023 0.16106 0.16255 0.16876 0.17210 Eigenvalues --- 0.18018 0.18952 0.20018 0.22025 0.22315 Eigenvalues --- 0.22747 0.23103 0.23360 0.23966 0.24228 Eigenvalues --- 0.24518 0.24695 0.24874 0.24993 0.25013 Eigenvalues --- 0.25215 0.25673 0.25880 0.26574 0.27416 Eigenvalues --- 0.27910 0.28731 0.29147 0.30474 0.30753 Eigenvalues --- 0.32131 0.33009 0.34241 0.34452 0.34487 Eigenvalues --- 0.34503 0.34674 0.34811 0.35123 0.35363 Eigenvalues --- 0.35401 0.35422 0.35426 0.35494 0.35549 Eigenvalues --- 0.35563 0.35631 0.35797 0.35993 0.36048 Eigenvalues --- 0.37031 0.41493 0.41821 0.42502 0.42849 Eigenvalues --- 0.42985 0.44562 0.45395 0.45618 0.46466 Eigenvalues --- 0.46766 0.47178 0.47615 0.47683 0.47978 Eigenvalues --- 0.48710 0.49018 0.49710 0.51204 0.52298 Eigenvalues --- 0.53458 0.55036 0.56280 0.56918 0.61865 Eigenvalues --- 0.64016 0.66445 1.26744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.86251836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67372 0.32628 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 -0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 0.00000 0.00000 -0.00000 0.00000 2.55553 R15 2.19669 0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 -0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 -0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 -0.00000 0.00000 -0.00000 2.62036 R35 2.04734 0.00000 -0.00000 0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 0.00000 2.61863 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 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 -0.00000 0.00000 -0.00000 2.64965 R48 2.04988 0.00000 -0.00000 0.00000 -0.00000 2.04988 R49 2.64754 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 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.935619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709282 2.571362 2 9 0 -3.564333 -1.101374 1.742723 3 9 0 -7.000656 -1.092414 -1.427741 4 8 0 -0.861639 0.273332 -1.259787 5 7 0 -2.120094 2.033936 0.719865 6 7 0 1.546554 -1.026234 0.237134 7 7 0 -1.816557 2.732715 -0.393793 8 7 0 -3.499020 3.732980 0.722364 9 7 0 8.638070 0.955702 -1.671398 10 6 0 -1.551097 -0.214864 -0.139026 11 6 0 -0.886724 -1.567967 0.262910 12 6 0 -1.421550 0.801591 1.018293 13 6 0 -3.028169 -0.455071 -0.473508 14 6 0 -0.802805 -2.519053 -0.932063 15 6 0 0.476093 -1.389260 0.874509 16 6 0 -3.962144 -0.883082 0.470040 17 6 0 -3.505825 -0.255418 -1.770191 18 6 0 2.646859 -0.972235 1.061827 19 6 0 -5.298108 -1.104220 0.181643 20 6 0 -4.838133 -0.464451 -2.111029 21 6 0 -3.125338 2.640821 1.368302 22 6 0 2.399013 -1.310573 2.369015 23 6 0 -5.713731 -0.885732 -1.123068 24 6 0 3.941206 -0.567679 0.495452 25 6 0 -2.673262 3.739745 -0.348552 26 6 0 5.121317 -0.598901 1.252629 27 6 0 4.005410 -0.137018 -0.837297 28 6 0 6.329455 -0.207874 0.701074 29 6 0 5.208893 0.255649 -1.400059 30 6 0 6.380261 0.223337 -0.632139 31 6 0 7.625029 0.627060 -1.205557 32 1 0 -1.531942 -2.012257 1.027365 33 1 0 -0.362453 1.029545 1.164167 34 1 0 -1.834799 0.404886 1.945662 35 1 0 -0.143717 -2.105455 -1.696715 36 1 0 -1.792613 -2.678748 -1.367351 37 1 0 -0.405887 -3.486460 -0.613707 38 1 0 -1.052406 1.228927 -1.322061 39 1 0 -2.797166 0.066033 -2.525145 40 1 0 -5.986651 -1.434898 0.949971 41 1 0 -5.197082 -0.306514 -3.121713 42 1 0 -3.540220 2.262354 2.292248 43 1 0 3.081813 -1.342846 3.205990 44 1 0 -2.693201 4.502177 -1.115161 45 1 0 5.103093 -0.937996 2.283151 46 1 0 3.093012 -0.114432 -1.422606 47 1 0 7.237085 -0.236632 1.294424 48 1 0 5.248632 0.588967 -2.431683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603975 4.267252 6.291343 0.000000 5 N 5.065635 3.600310 6.181113 2.932995 0.000000 6 N 2.560129 5.328565 8.708099 3.119141 4.800206 7 N 5.924183 4.724369 6.524994 2.776758 1.349319 8 N 7.146101 4.941293 6.337888 4.780572 2.188195 9 N 9.347201 12.836916 15.774152 9.533075 11.073338 10 C 3.855037 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094696 6.361180 2.389481 3.834542 12 C 3.663285 2.955942 6.379401 2.404622 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905838 14 C 3.915610 4.097601 6.379212 2.812166 5.019345 15 C 1.747908 4.142670 7.828809 3.018106 4.299113 16 C 5.222583 1.351158 3.588586 3.733996 3.458981 17 C 6.249031 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249736 9.964282 4.387583 5.646046 19 C 6.528530 2.333015 2.342845 4.863911 4.498609 20 C 7.393882 4.108485 2.353237 4.132970 4.652272 21 C 5.946993 3.786414 6.064073 4.199547 1.341379 22 C 1.711330 5.999792 10.139858 5.129212 5.858990 23 C 7.487971 3.588757 1.338551 4.990483 4.983482 24 C 3.976784 7.627163 11.121976 5.182228 6.599857 25 C 7.065185 5.348259 6.575769 4.016011 2.087414 26 C 4.701655 8.713965 12.424579 6.547426 7.723580 27 C 4.970653 8.055277 11.063223 4.902556 6.682783 28 C 6.075740 9.988514 13.527976 7.469162 8.741907 29 C 6.288124 9.417434 12.283774 6.072178 7.833927 30 C 6.762371 10.309694 13.468969 7.269220 8.795579 31 C 8.187135 11.699644 14.728089 8.494210 10.032645 32 H 2.769452 2.339243 6.064692 3.302164 4.100262 33 H 3.273000 3.889419 7.435485 2.587780 2.072561 34 H 3.395222 2.302453 6.348845 3.352500 2.058586 35 H 4.378017 4.953637 6.936584 2.522884 5.184638 36 H 4.785770 3.911478 5.444613 3.097266 5.164601 37 H 3.825241 4.606211 7.062937 3.842026 5.932258 38 H 5.199050 4.597062 6.386037 0.976439 2.440790 39 H 6.456634 4.490666 4.496179 2.321716 3.855017 40 H 6.931661 2.570471 2.607492 5.836679 5.199617 41 H 8.349398 5.192341 2.596162 4.753846 5.450071 42 H 5.850909 3.408406 6.088300 4.873188 2.131038 43 H 2.446997 6.809604 11.099115 6.173007 6.681564 44 H 8.000532 6.350288 7.067624 4.610712 3.128576 45 H 4.433104 8.685795 12.660778 7.042568 7.965593 46 H 4.898828 7.437312 10.140937 3.976951 6.031761 47 H 6.776345 10.845246 14.520874 8.507255 9.645848 48 H 7.111679 9.897034 12.404838 6.229638 8.143606 6 7 8 9 10 6 N 0.000000 7 N 5.083138 0.000000 8 N 6.952941 2.253224 0.000000 9 N 7.606587 10.681258 12.678814 0.000000 10 C 3.224168 2.970454 4.485741 10.370029 0.000000 11 C 2.492986 4.448788 5.927497 10.041521 1.560074 12 C 3.572225 2.424718 3.605066 10.414131 1.545752 13 C 4.664690 3.411209 4.380820 11.812128 1.533402 14 C 3.019109 5.375733 7.006756 10.087153 2.549144 15 C 1.297660 4.884211 6.485524 8.865571 2.552638 16 C 5.515477 4.292288 4.646092 12.912485 2.575000 17 C 5.490905 3.698248 4.703211 12.204538 2.546233 18 C 1.376119 5.980599 7.747652 6.861637 4.431534 19 C 6.845331 5.212907 5.189181 14.208944 3.864437 20 C 6.825957 4.722362 5.238298 13.557955 3.841314 21 C 6.045942 2.196891 1.322757 12.266099 3.592382 22 C 2.313537 6.461604 7.933202 7.770892 4.805645 23 C 7.387938 5.367772 5.444544 14.479839 4.329657 24 C 2.451807 6.695909 8.596751 5.392259 5.540075 25 C 6.392529 1.322913 1.352326 11.723781 4.116076 26 C 3.740692 7.870480 9.662121 4.830556 6.826807 27 C 2.826850 6.505949 8.586379 4.832318 5.600751 28 C 4.874536 8.729451 10.589132 3.508879 7.925208 29 C 4.211455 7.517005 9.613753 3.510407 6.892681 30 C 5.067721 8.575641 10.571304 2.591161 7.958745 31 C 6.462399 9.707538 11.709317 1.162439 9.276186 32 H 3.327738 4.961397 6.080310 10.932577 2.142768 33 H 2.954645 2.728085 4.164350 9.436911 2.158644 34 H 4.049780 3.300329 3.916925 11.093579 2.193285 35 H 2.785948 5.282413 7.155230 9.300059 2.825145 36 H 4.056502 5.498394 6.956220 11.049924 2.763664 37 H 3.254023 6.380948 7.966987 10.131370 3.498595 38 H 3.777755 1.925354 4.054118 9.700619 1.932044 39 H 5.262237 3.551824 4.948274 11.501522 2.706502 40 H 7.577883 6.046849 5.739954 15.048887 4.727424 41 H 7.568122 5.301548 5.829052 13.968107 4.711478 42 H 6.396373 3.225999 2.151505 12.873561 4.000539 43 H 3.357286 7.318651 8.674086 7.742366 5.824545 44 H 7.097010 2.102349 2.148838 11.886319 4.950527 45 H 4.104015 8.277784 9.912135 5.632105 7.118153 46 H 2.444924 5.767892 7.928327 5.652853 4.819276 47 H 5.841530 9.676545 11.460760 3.490060 8.904347 48 H 4.841162 7.659344 9.816021 3.492966 7.220716 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394913 3.824097 4.485283 17 C 3.565946 3.638284 1.396210 3.623923 4.912811 18 C 3.671426 4.438502 5.901750 4.274157 2.218382 19 C 4.436437 4.399978 2.450151 4.842504 5.822604 20 C 4.739933 4.802974 2.440806 4.679233 6.165202 21 C 4.893585 2.531436 3.603645 6.108203 5.427310 22 C 3.911266 4.569725 6.185962 4.754911 2.436670 23 C 5.068173 5.084811 2.796362 5.178940 6.523633 24 C 4.935946 5.559443 7.037312 5.324594 3.581296 25 C 5.633596 3.473874 4.211657 6.558326 6.141743 26 C 6.165646 6.695177 8.331528 6.599627 4.727129 27 C 5.214504 5.811721 7.050159 5.366750 4.117580 28 C 7.356296 7.822898 9.434293 7.673189 5.973910 29 C 6.576290 7.078788 8.319424 6.637658 5.502615 30 C 7.537835 7.995409 9.434192 7.694615 6.303147 31 C 8.912042 9.317541 10.733012 9.000068 7.713593 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760914 1.090029 2.831262 4.230335 3.115534 35 H 2.163581 4.177922 3.541195 1.090941 2.740126 36 H 2.170765 4.235770 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093056 2.718625 38 H 3.219037 2.407517 2.731215 3.776474 3.743813 39 H 3.754064 3.871604 2.129349 3.632913 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623710 5.711583 3.426257 5.385124 7.023322 42 H 5.082383 2.871508 3.911010 6.383689 5.610263 43 H 4.945876 5.446549 7.187401 5.796310 3.496817 44 H 6.481441 4.456799 5.009814 7.273568 6.979416 45 H 6.352649 6.870007 8.599408 6.907748 4.857678 46 H 4.559828 5.213287 6.203684 4.604370 3.708125 47 H 8.296550 8.725027 10.418673 8.649076 6.871381 48 H 7.039588 7.512581 8.569126 6.966243 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731622 4.287552 6.816624 4.489368 4.968111 22 C 6.652306 7.287900 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909681 7.790309 1.469619 9.260198 9.158667 25 C 4.868453 4.321521 7.245385 5.534882 5.046608 26 C 9.121538 9.147841 2.509727 10.486505 10.512988 27 C 8.108493 7.569872 2.479903 9.408994 8.940798 28 C 10.316312 10.141112 3.778348 11.673623 11.519062 29 C 9.428780 8.737533 3.759335 10.712054 10.097858 30 C 10.459651 9.962884 4.270505 11.781722 11.336337 31 C 11.804691 11.180049 5.699207 13.112175 12.543591 32 H 2.737066 3.848249 4.306415 3.965323 4.814158 33 H 4.134940 4.488026 3.615737 5.466169 5.743749 34 H 2.891698 4.127456 4.771046 4.169374 5.121768 35 H 4.557346 3.838203 4.084244 5.576598 4.990199 36 H 3.362631 2.994980 5.340599 4.143310 3.838145 37 H 4.538618 4.624576 4.295113 5.499225 5.569498 38 H 4.017310 2.902303 4.920630 5.072542 4.221579 39 H 3.350989 1.084197 6.601649 3.866640 2.149058 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659539 4.779515 7.089179 4.344957 5.339372 43 H 7.570610 8.327175 2.219003 8.912166 9.579552 44 H 5.755353 4.870742 7.951396 6.316560 5.500898 45 H 9.244940 9.539862 2.743336 10.612679 10.879386 46 H 7.344941 6.609489 2.665950 8.600244 7.968657 47 H 11.248121 11.171496 4.654609 12.614359 12.548302 48 H 9.768589 8.819925 4.627223 10.996822 10.146691 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034210 8.842610 0.000000 24 C 7.809762 2.537811 9.794824 0.000000 25 C 2.087964 7.656295 5.589218 7.938352 0.000000 26 C 8.860954 3.027166 11.096147 1.402481 9.063282 27 C 7.964210 3.773351 9.752126 1.402074 7.737753 28 C 9.897140 4.409801 12.199399 2.423938 9.886067 29 C 9.100125 4.955239 10.985590 2.424430 8.681759 30 C 10.010116 5.216334 12.154658 2.801100 9.716575 31 C 11.236120 6.621422 13.424525 4.229822 10.792500 32 H 4.930140 4.212457 4.835368 5.685515 6.023395 33 H 3.204906 3.814906 6.126656 4.638941 3.869541 34 H 2.645419 4.587722 5.111645 6.034171 4.133730 35 H 6.388390 4.860810 5.730781 4.884357 6.510184 36 H 6.128440 5.779452 4.318536 6.387748 6.558243 37 H 6.990519 4.636656 5.932659 5.352264 7.578214 38 H 3.678117 5.655563 5.122434 5.609573 3.143103 39 H 4.679333 7.269672 3.373134 7.411562 4.271892 40 H 4.997359 8.505792 2.161842 9.976021 6.280258 41 H 5.756660 9.426393 2.144062 9.831602 5.516547 42 H 1.081222 6.931537 5.128253 8.198128 3.147717 43 H 7.601015 1.080641 9.813832 2.947279 8.460992 44 H 3.133525 8.476921 6.176829 8.503697 1.081383 45 H 9.019533 2.730977 11.340580 2.164020 9.448747 46 H 7.351767 4.035936 8.845528 2.145650 7.018418 47 H 10.754767 5.070999 13.190498 3.407457 10.803977 48 H 9.421963 5.897058 11.138251 3.408126 8.776289 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451707 2.452243 1.428722 32 H 6.805452 6.136429 8.072412 7.514961 8.387777 33 H 5.721135 4.944184 6.821092 6.181752 7.024306 34 H 7.062254 6.492038 8.281275 7.799340 8.611924 35 H 6.220042 4.672109 7.159062 5.857751 7.008487 36 H 7.680657 6.352828 8.737940 7.591630 8.703937 37 H 6.509316 5.543311 7.605433 6.793194 7.733999 38 H 6.934323 5.261398 7.787769 6.336972 7.532048 39 H 8.798641 7.011783 9.683942 8.086949 9.371947 40 H 11.143493 10.233284 12.379580 11.563770 12.577493 41 H 11.211142 9.483309 12.144319 10.562406 11.853843 42 H 9.180949 8.513964 10.297784 9.706028 10.541612 43 H 2.920385 4.319169 4.255579 5.319336 5.297540 44 H 9.627778 8.152959 10.338840 8.975369 10.043381 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341310 3.261745 0.000000 34 H 9.973359 2.603376 1.780095 0.000000 35 H 8.249927 3.058834 4.249790 4.735871 0.000000 36 H 9.982311 2.499365 4.712259 4.526216 1.776515 37 H 9.042508 2.476771 4.853558 4.871831 1.774490 38 H 8.699063 4.031753 2.587879 3.459652 3.476231 39 H 10.520371 4.305858 4.524070 4.585748 3.527385 40 H 13.934698 4.492634 6.144181 4.649095 6.449377 41 H 12.998067 5.792897 6.597534 6.122853 5.550072 42 H 11.814044 4.889316 3.590347 2.545344 6.820983 43 H 6.631975 5.145994 4.654056 5.368059 5.917950 44 H 11.022276 6.955342 4.763077 5.185874 7.106255 45 H 4.580463 6.837743 5.915702 7.074714 6.688147 46 H 4.597401 5.567253 4.465459 5.991515 3.809951 47 H 2.673270 8.950977 7.705396 9.117824 8.180198 48 H 2.674341 8.044102 6.678961 8.328868 6.072687 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977422 4.811925 0.000000 39 H 3.143794 4.689565 2.417420 0.000000 40 H 4.950464 6.148083 6.050195 4.949954 0.000000 41 H 4.505074 6.273571 4.772280 2.500856 4.298288 42 H 6.392284 7.163623 4.507817 5.346328 4.632106 43 H 6.816166 5.599038 6.648987 8.330260 9.345326 44 H 7.241571 8.324757 3.667312 4.655989 7.096509 45 H 7.994195 6.725721 7.455419 9.302789 11.180640 46 H 5.517980 4.926173 4.358809 5.995194 9.476974 47 H 9.725452 8.521582 8.815300 10.740898 13.282382 48 H 7.835171 7.203314 6.429922 8.063316 11.906436 41 42 43 44 45 41 H 0.000000 42 H 6.217334 0.000000 43 H 10.471576 7.594980 0.000000 44 H 5.780932 4.164694 9.283718 0.000000 45 H 11.649246 9.216789 2.258564 10.095851 0.000000 46 H 8.464604 7.965490 4.788845 7.408635 4.295500 47 H 13.195289 11.108145 4.705749 11.263791 2.454264 48 H 10.506711 10.117296 6.341165 8.950931 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321981243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3305 2878. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000359 -0.000002109 -0.000001613 2 9 0.000000304 -0.000001751 -0.000000343 3 9 -0.000000162 0.000000977 0.000000265 4 8 -0.000000229 0.000000955 0.000000343 5 7 -0.000000043 -0.000000877 0.000002345 6 7 0.000000119 -0.000000076 -0.000001163 7 7 0.000000055 0.000000423 0.000002943 8 7 0.000000138 -0.000000576 0.000004218 9 7 -0.000000212 0.000001905 -0.000000506 10 6 0.000000088 0.000000055 0.000000268 11 6 0.000000134 -0.000000381 -0.000001127 12 6 0.000000148 -0.000000962 0.000001047 13 6 -0.000000095 0.000000310 -0.000000037 14 6 -0.000000040 0.000000749 -0.000002183 15 6 0.000000220 -0.000000904 -0.000001147 16 6 0.000000009 -0.000000650 0.000000069 17 6 -0.000000299 0.000001445 0.000000425 18 6 0.000000038 -0.000000814 -0.000001293 19 6 0.000000174 -0.000000399 0.000000060 20 6 -0.000000358 0.000001683 0.000000504 21 6 0.000000088 -0.000001477 0.000002840 22 6 0.000000551 -0.000002231 -0.000001427 23 6 -0.000000159 0.000000807 0.000000079 24 6 0.000000141 -0.000000261 -0.000001075 25 6 -0.000000568 -0.000000015 0.000003799 26 6 0.000000379 -0.000000946 -0.000001232 27 6 -0.000000127 0.000000961 -0.000000896 28 6 0.000000130 -0.000000387 -0.000001175 29 6 -0.000000121 0.000001473 -0.000000461 30 6 0.000000026 0.000000906 -0.000000881 31 6 -0.000000639 0.000001234 -0.000000475 32 1 0.000000295 -0.000000999 -0.000001525 33 1 0.000000134 -0.000001078 0.000001108 34 1 0.000000312 -0.000001873 0.000000713 35 1 -0.000000197 0.000001516 -0.000001796 36 1 -0.000000098 0.000001171 -0.000002029 37 1 0.000000014 0.000000545 -0.000002996 38 1 -0.000000269 0.000001180 0.000001393 39 1 -0.000000377 0.000002140 0.000000628 40 1 0.000000201 -0.000001140 -0.000000226 41 1 -0.000000521 0.000002588 0.000000649 42 1 0.000000271 -0.000002200 0.000002687 43 1 0.000000617 -0.000002820 -0.000001661 44 1 -0.000000348 0.000000875 0.000004601 45 1 0.000000404 -0.000001892 -0.000001636 46 1 -0.000000217 0.000001414 -0.000000509 47 1 0.000000200 -0.000000908 -0.000001329 48 1 -0.000000468 0.000002413 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004601 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000051 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= 1.36D-12 DEPred=-8.94D-12 R=-1.53D-01 Trust test=-1.53D-01 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00097 0.00223 0.00287 0.00353 0.00543 Eigenvalues --- 0.00632 0.00984 0.01257 0.01424 0.01502 Eigenvalues --- 0.01810 0.01863 0.01935 0.02059 0.02074 Eigenvalues --- 0.02136 0.02141 0.02150 0.02173 0.02183 Eigenvalues --- 0.02186 0.02200 0.02211 0.02219 0.02240 Eigenvalues --- 0.02249 0.02268 0.02277 0.02295 0.02454 Eigenvalues --- 0.02496 0.02519 0.02610 0.02919 0.03873 Eigenvalues --- 0.04712 0.04908 0.05513 0.05614 0.05701 Eigenvalues --- 0.05740 0.05859 0.06319 0.06648 0.06807 Eigenvalues --- 0.07171 0.07934 0.08472 0.09292 0.12476 Eigenvalues --- 0.13760 0.15003 0.15620 0.15961 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16023 0.16099 0.16238 0.16849 0.17232 Eigenvalues --- 0.17872 0.18855 0.19922 0.22029 0.22312 Eigenvalues --- 0.22708 0.23005 0.23322 0.23782 0.24211 Eigenvalues --- 0.24459 0.24686 0.24866 0.24968 0.25014 Eigenvalues --- 0.25187 0.25617 0.25860 0.26574 0.27474 Eigenvalues --- 0.27858 0.28682 0.29153 0.30339 0.30688 Eigenvalues --- 0.32075 0.32972 0.34256 0.34455 0.34466 Eigenvalues --- 0.34514 0.34641 0.34807 0.35119 0.35231 Eigenvalues --- 0.35392 0.35401 0.35419 0.35482 0.35544 Eigenvalues --- 0.35554 0.35627 0.35797 0.35980 0.36026 Eigenvalues --- 0.36821 0.41459 0.41816 0.42435 0.42785 Eigenvalues --- 0.43042 0.44559 0.45266 0.45635 0.46369 Eigenvalues --- 0.46751 0.47084 0.47578 0.47684 0.47822 Eigenvalues --- 0.48727 0.49074 0.49741 0.50719 0.52106 Eigenvalues --- 0.53448 0.54400 0.55974 0.56902 0.61689 Eigenvalues --- 0.63911 0.66522 1.26298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.49668852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51848 0.48152 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 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0.00000 0.00000 0.00000 3.14079 D98 -0.00241 -0.00000 -0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 -0.00000 0.00000 0.00000 -0.00180 D100 3.13818 -0.00000 -0.00000 0.00000 -0.00000 3.13818 D101 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D102 0.01224 0.00000 0.00000 -0.00000 0.00000 0.01224 D103 0.00435 -0.00000 0.00000 -0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00000 0.00000 -3.12993 D105 3.13753 -0.00000 -0.00000 0.00000 -0.00000 3.13753 D106 -0.00207 0.00000 -0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 -0.00000 -0.00000 0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 -0.00000 -0.00000 -0.00000 3.14009 D109 -0.00224 0.00000 -0.00000 0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 -0.00000 -0.00000 -0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 -0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 -0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.314655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709274 2.571365 2 9 0 -3.564334 -1.101373 1.742724 3 9 0 -7.000655 -1.092419 -1.427742 4 8 0 -0.861640 0.273332 -1.259787 5 7 0 -2.120097 2.033937 0.719864 6 7 0 1.546555 -1.026231 0.237136 7 7 0 -1.816560 2.732717 -0.393793 8 7 0 -3.499025 3.732980 0.722361 9 7 0 8.638072 0.955695 -1.671399 10 6 0 -1.551098 -0.214863 -0.139025 11 6 0 -0.886723 -1.567965 0.262912 12 6 0 -1.421552 0.801593 1.018293 13 6 0 -3.028170 -0.455072 -0.473507 14 6 0 -0.802803 -2.519051 -0.932061 15 6 0 0.476094 -1.389256 0.874511 16 6 0 -3.962144 -0.883082 0.470040 17 6 0 -3.505824 -0.255420 -1.770191 18 6 0 2.646860 -0.972232 1.061828 19 6 0 -5.298108 -1.104222 0.181642 20 6 0 -4.838132 -0.464455 -2.111030 21 6 0 -3.125344 2.640822 1.368299 22 6 0 2.399015 -1.310570 2.369016 23 6 0 -5.713731 -0.885735 -1.123069 24 6 0 3.941207 -0.567678 0.495453 25 6 0 -2.673267 3.739744 -0.348556 26 6 0 5.121320 -0.598913 1.252625 27 6 0 4.005410 -0.137006 -0.837293 28 6 0 6.329459 -0.207888 0.701070 29 6 0 5.208892 0.255659 -1.400055 30 6 0 6.380263 0.223334 -0.632140 31 6 0 7.625031 0.627055 -1.205558 32 1 0 -1.531940 -2.012255 1.027368 33 1 0 -0.362455 1.029549 1.164168 34 1 0 -1.834801 0.404888 1.945663 35 1 0 -0.143716 -2.105453 -1.696712 36 1 0 -1.792611 -2.678748 -1.367348 37 1 0 -0.405884 -3.486458 -0.613704 38 1 0 -1.052408 1.228928 -1.322060 39 1 0 -2.797165 0.066031 -2.525144 40 1 0 -5.986651 -1.434900 0.949971 41 1 0 -5.197080 -0.306518 -3.121714 42 1 0 -3.540226 2.262355 2.292245 43 1 0 3.081815 -1.342842 3.205991 44 1 0 -2.693207 4.502176 -1.115165 45 1 0 5.103098 -0.938018 2.283144 46 1 0 3.093010 -0.114411 -1.422600 47 1 0 7.237090 -0.236657 1.294416 48 1 0 5.248631 0.588986 -2.431678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432253 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603974 4.267252 6.291342 0.000000 5 N 5.065634 3.600310 6.181113 2.932995 0.000000 6 N 2.560129 5.328567 8.708099 3.119141 4.800207 7 N 5.924182 4.724370 6.524995 2.776759 1.349319 8 N 7.146100 4.941294 6.337888 4.780573 2.188195 9 N 9.347200 12.836919 15.774154 9.533078 11.073345 10 C 3.855036 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094697 6.361180 2.389480 3.834542 12 C 3.663283 2.955942 6.379401 2.404622 1.447652 13 C 5.009702 2.369991 4.134902 2.417159 2.905838 14 C 3.915611 4.097602 6.379212 2.812165 5.019345 15 C 1.747908 4.142671 7.828809 3.018105 4.299113 16 C 5.222583 1.351158 3.588586 3.733996 3.458981 17 C 6.249030 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249738 9.964283 4.387584 5.646049 19 C 6.528531 2.333015 2.342845 4.863910 4.498609 20 C 7.393882 4.108485 2.353237 4.132969 4.652272 21 C 5.946992 3.786414 6.064072 4.199547 1.341379 22 C 1.711330 5.999795 10.139860 5.129213 5.858994 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627166 11.121977 5.182230 6.599862 25 C 7.065184 5.348259 6.575768 4.016011 2.087414 26 C 4.701655 8.713969 12.424580 6.547430 7.723591 27 C 4.970653 8.055279 11.063223 4.902556 6.682782 28 C 6.075740 9.988519 13.527978 7.469166 8.741918 29 C 6.288124 9.417436 12.283775 6.072178 7.833928 30 C 6.762371 10.309697 13.468970 7.269223 8.795586 31 C 8.187135 11.699647 14.728091 8.494213 10.032652 32 H 2.769452 2.339244 6.064693 3.302164 4.100263 33 H 3.272999 3.889419 7.435485 2.587780 2.072561 34 H 3.395222 2.302454 6.348845 3.352500 2.058586 35 H 4.378018 4.953638 6.936584 2.522883 5.184638 36 H 4.785771 3.911479 5.444613 3.097266 5.164601 37 H 3.825242 4.606212 7.062937 3.842025 5.932259 38 H 5.199049 4.597062 6.386036 0.976439 2.440790 39 H 6.456633 4.490666 4.496179 2.321715 3.855017 40 H 6.931662 2.570470 2.607492 5.836679 5.199617 41 H 8.349398 5.192341 2.596162 4.753845 5.450071 42 H 5.850908 3.408405 6.088299 4.873188 2.131038 43 H 2.446998 6.809607 11.099117 6.173008 6.681568 44 H 8.000531 6.350288 7.067624 4.610713 3.128576 45 H 4.433104 8.685800 12.660780 7.042572 7.965608 46 H 4.898828 7.437311 10.140937 3.976947 6.031753 47 H 6.776344 10.845251 14.520877 8.507260 9.645863 48 H 7.111679 9.897034 12.404838 6.229637 8.143602 6 7 8 9 10 6 N 0.000000 7 N 5.083139 0.000000 8 N 6.952943 2.253224 0.000000 9 N 7.606587 10.681265 12.678823 0.000000 10 C 3.224169 2.970455 4.485741 10.370032 0.000000 11 C 2.492986 4.448789 5.927498 10.041521 1.560074 12 C 3.572227 2.424718 3.605066 10.414137 1.545752 13 C 4.664690 3.411210 4.380820 11.812130 1.533402 14 C 3.019108 5.375733 7.006756 10.087150 2.549144 15 C 1.297660 4.884211 6.485524 8.865571 2.552638 16 C 5.515478 4.292289 4.646093 12.912487 2.575000 17 C 5.490905 3.698249 4.703211 12.204540 2.546233 18 C 1.376119 5.980602 7.747656 6.861637 4.431535 19 C 6.845332 5.212908 5.189181 14.208946 3.864437 20 C 6.825957 4.722363 5.238298 13.557956 3.841314 21 C 6.045944 2.196891 1.322757 12.266107 3.592382 22 C 2.313537 6.461606 7.933206 7.770891 4.805646 23 C 7.387938 5.367773 5.444544 14.479840 4.329657 24 C 2.451807 6.695913 8.596756 5.392259 5.540077 25 C 6.392531 1.322913 1.352326 11.723790 4.116077 26 C 3.740691 7.870491 9.662134 4.830556 6.826811 27 C 2.826851 6.505946 8.586377 4.832317 5.600751 28 C 4.874536 8.729462 10.589146 3.508879 7.925212 29 C 4.211455 7.517004 9.613753 3.510406 6.892681 30 C 5.067721 8.575647 10.571312 2.591161 7.958748 31 C 6.462399 9.707544 11.709325 1.162439 9.276188 32 H 3.327738 4.961398 6.080311 10.932576 2.142769 33 H 2.954647 2.728085 4.164350 9.436917 2.158644 34 H 4.049782 3.300329 3.916925 11.093584 2.193285 35 H 2.785947 5.282414 7.155230 9.300057 2.825145 36 H 4.056502 5.498394 6.956220 11.049922 2.763664 37 H 3.254022 6.380949 7.966987 10.131366 3.498595 38 H 3.777756 1.925355 4.054118 9.700624 1.932044 39 H 5.262236 3.551825 4.948274 11.501523 2.706502 40 H 7.577884 6.046850 5.739954 15.048889 4.727424 41 H 7.568122 5.301549 5.829052 13.968108 4.711478 42 H 6.396375 3.225999 2.151504 12.873570 4.000539 43 H 3.357286 7.318655 8.674091 7.742365 5.824547 44 H 7.097012 2.102349 2.148838 11.886329 4.950527 45 H 4.104014 8.277799 9.912154 5.632104 7.118158 46 H 2.444926 5.767881 7.928317 5.652853 4.819273 47 H 5.841529 9.676560 11.460779 3.490060 8.904351 48 H 4.841163 7.659339 9.816015 3.492966 7.220716 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394913 3.824098 4.485283 17 C 3.565946 3.638284 1.396210 3.623923 4.912810 18 C 3.671426 4.438505 5.901751 4.274156 2.218382 19 C 4.436438 4.399978 2.450151 4.842505 5.822605 20 C 4.739933 4.802974 2.440806 4.679233 6.165202 21 C 4.893586 2.531437 3.603644 6.108203 5.427311 22 C 3.911266 4.569728 6.185964 4.754910 2.436670 23 C 5.068173 5.084811 2.796362 5.178940 6.523633 24 C 4.935946 5.559447 7.037313 5.324592 3.581296 25 C 5.633596 3.473874 4.211657 6.558326 6.141743 26 C 6.165645 6.695186 8.331531 6.599622 4.727128 27 C 5.214505 5.811720 7.050159 5.366752 4.117581 28 C 7.356295 7.822906 9.434296 7.673184 5.973910 29 C 6.576290 7.078789 8.319424 6.637659 5.502616 30 C 7.537835 7.995413 9.434194 7.694613 6.303147 31 C 8.912042 9.317545 10.733014 9.000065 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576370 34 H 2.760915 1.090029 2.831262 4.230335 3.115534 35 H 2.163581 4.177923 3.541195 1.090941 2.740127 36 H 2.170765 4.235770 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093056 2.718626 38 H 3.219037 2.407517 2.731214 3.776473 3.743812 39 H 3.754063 3.871603 2.129349 3.632912 4.938597 40 H 5.147720 5.083965 3.426217 5.620472 6.463347 41 H 5.623711 5.711583 3.426257 5.385124 7.023321 42 H 5.082383 2.871508 3.911010 6.383689 5.610264 43 H 4.945876 5.446553 7.187402 5.796309 3.496818 44 H 6.481442 4.456799 5.009814 7.273568 6.979416 45 H 6.352647 6.870019 8.599411 6.907740 4.857677 46 H 4.559830 5.213281 6.203682 4.604376 3.708126 47 H 8.296549 8.725038 10.418676 8.649069 6.871381 48 H 7.039589 7.512579 8.569125 6.966246 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731622 4.287552 6.816628 4.489367 4.968110 22 C 6.652308 7.287901 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790309 1.469619 9.260200 9.158668 25 C 4.868452 4.321520 7.245389 5.534881 5.046607 26 C 9.121542 9.147843 2.509726 10.486507 10.512989 27 C 8.108494 7.569872 2.479903 9.408995 8.940797 28 C 10.316316 10.141114 3.778347 11.673626 11.519063 29 C 9.428781 8.737533 3.759335 10.712054 10.097858 30 C 10.459654 9.962886 4.270505 11.781724 11.336338 31 C 11.804694 11.180050 5.699207 13.112177 12.543592 32 H 2.737067 3.848249 4.306414 3.965324 4.814159 33 H 4.134940 4.488026 3.615740 5.466169 5.743749 34 H 2.891698 4.127456 4.771049 4.169374 5.121768 35 H 4.557347 3.838202 4.084243 5.576598 4.990198 36 H 3.362631 2.994980 5.340598 4.143310 3.838145 37 H 4.538618 4.624576 4.295111 5.499226 5.569498 38 H 4.017310 2.902302 4.920631 5.072542 4.221578 39 H 3.350989 1.084197 6.601649 3.866640 2.149058 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659538 4.779514 7.089183 4.344955 5.339371 43 H 7.570612 8.327176 2.219003 8.912168 9.579553 44 H 5.755353 4.870742 7.951399 6.316559 5.500898 45 H 9.244944 9.539864 2.743336 10.612683 10.879388 46 H 7.344940 6.609487 2.665950 8.600243 7.968656 47 H 11.248125 11.171499 4.654609 12.614362 12.548304 48 H 9.768589 8.819925 4.627223 10.996822 10.146691 21 22 23 24 25 21 C 0.000000 22 C 6.865382 0.000000 23 C 5.034209 8.842612 0.000000 24 C 7.809768 2.537811 9.794825 0.000000 25 C 2.087964 7.656299 5.589217 7.938357 0.000000 26 C 8.860966 3.027166 11.096149 1.402481 9.063295 27 C 7.964208 3.773351 9.752126 1.402074 7.737751 28 C 9.897153 4.409801 12.199401 2.423938 9.886081 29 C 9.100125 4.955238 10.985590 2.424430 8.681759 30 C 10.010123 5.216334 12.154659 2.801100 9.716582 31 C 11.236127 6.621422 13.424527 4.229821 10.792509 32 H 4.930141 4.212457 4.835369 5.685515 6.023395 33 H 3.204906 3.814909 6.126656 4.638946 3.869541 34 H 2.645420 4.587725 5.111645 6.034175 4.133730 35 H 6.388390 4.860809 5.730781 4.884356 6.510183 36 H 6.128439 5.779451 4.318535 6.387747 6.558242 37 H 6.990519 4.636655 5.932659 5.352261 7.578214 38 H 3.678117 5.655565 5.122433 5.609575 3.143103 39 H 4.679332 7.269672 3.373134 7.411562 4.271892 40 H 4.997358 8.505795 2.161842 9.976022 6.280257 41 H 5.756659 9.426394 2.144062 9.831602 5.516546 42 H 1.081221 6.931542 5.128251 8.198134 3.147717 43 H 7.601020 1.080641 9.813833 2.947279 8.460996 44 H 3.133525 8.476925 6.176829 8.503702 1.081383 45 H 9.019550 2.730977 11.340582 2.164020 9.448765 46 H 7.351758 4.035936 8.845527 2.145650 7.018407 47 H 10.754784 5.070999 13.190500 3.407457 10.803995 48 H 9.421958 5.897057 11.138251 3.408125 8.776283 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136429 8.072411 7.514961 8.387776 33 H 5.721146 4.944183 6.821102 6.181752 7.024312 34 H 7.062262 6.492038 8.281283 7.799341 8.611928 35 H 6.220037 4.672111 7.159057 5.857753 7.008485 36 H 7.680652 6.352830 8.737936 7.591631 8.703935 37 H 6.509308 5.543314 7.605425 6.793195 7.733996 38 H 6.934330 5.261397 7.787776 6.336972 7.532052 39 H 8.798642 7.011782 9.683943 8.086949 9.371947 40 H 11.143496 10.233285 12.379583 11.563771 12.577495 41 H 11.211143 9.483308 12.144320 10.562406 11.853844 42 H 9.180961 8.513963 10.297797 9.706028 10.541620 43 H 2.920386 4.319168 4.255578 5.319336 5.297539 44 H 9.627792 8.152956 10.338854 8.975368 10.043389 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341316 3.261745 0.000000 34 H 9.973364 2.603377 1.780094 0.000000 35 H 8.249925 3.058834 4.249791 4.735872 0.000000 36 H 9.982309 2.499365 4.712259 4.526216 1.776515 37 H 9.042504 2.476771 4.853559 4.871831 1.774490 38 H 8.699068 4.031752 2.587879 3.459652 3.476231 39 H 10.520372 4.305858 4.524070 4.585748 3.527384 40 H 13.934700 4.492636 6.144182 4.649095 6.449377 41 H 12.998068 5.792898 6.597534 6.122852 5.550071 42 H 11.814051 4.889317 3.590348 2.545344 6.820983 43 H 6.631974 5.145993 4.654060 5.368063 5.917949 44 H 11.022285 6.955343 4.763077 5.185874 7.106255 45 H 4.580463 6.837740 5.915716 7.074725 6.688140 46 H 4.597401 5.567254 4.465451 5.991510 3.809958 47 H 2.673269 8.950975 7.705409 9.117835 8.180192 48 H 2.674341 8.044103 6.678959 8.328866 6.072691 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143793 4.689564 2.417419 0.000000 40 H 4.950464 6.148084 6.050195 4.949954 0.000000 41 H 4.505073 6.273571 4.772280 2.500856 4.298288 42 H 6.392283 7.163623 4.507817 5.346328 4.632105 43 H 6.816165 5.599036 6.648989 8.330261 9.345329 44 H 7.241570 8.324757 3.667313 4.655989 7.096509 45 H 7.994188 6.725709 7.455428 9.302790 11.180643 46 H 5.517986 4.926182 4.358802 5.995192 9.476974 47 H 9.725446 8.521571 8.815309 10.740900 13.282385 48 H 7.835175 7.203319 6.429920 8.063315 11.906436 41 42 43 44 45 41 H 0.000000 42 H 6.217333 0.000000 43 H 10.471577 7.594986 0.000000 44 H 5.780931 4.164694 9.283722 0.000000 45 H 11.649247 9.216807 2.258565 10.095869 0.000000 46 H 8.464602 7.965483 4.788844 7.408623 4.295500 47 H 13.195290 11.108162 4.705749 11.263810 2.454264 48 H 10.506710 10.117293 6.341164 8.950924 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320253754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3019. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2826 2624. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3567. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3305 2878. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.73D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000456 -0.000002403 -0.000001634 2 9 0.000000332 -0.000001738 -0.000000417 3 9 -0.000000173 0.000000981 0.000000264 4 8 -0.000000207 0.000001073 0.000000379 5 7 0.000000084 -0.000000852 0.000002286 6 7 0.000000176 -0.000000172 -0.000001166 7 7 -0.000000180 0.000000186 0.000002752 8 7 -0.000000120 -0.000000779 0.000003950 9 7 -0.000000237 0.000001904 -0.000000501 10 6 0.000000037 0.000000060 0.000000176 11 6 0.000000087 -0.000000287 -0.000001093 12 6 0.000000105 -0.000000931 0.000001044 13 6 -0.000000128 0.000000303 0.000000079 14 6 -0.000000025 0.000000749 -0.000002136 15 6 0.000000207 -0.000000755 -0.000001163 16 6 0.000000067 -0.000000658 0.000000102 17 6 -0.000000322 0.000001432 0.000000398 18 6 0.000000092 -0.000000964 -0.000001300 19 6 0.000000202 -0.000000400 0.000000073 20 6 -0.000000326 0.000001696 0.000000491 21 6 0.000000169 -0.000001369 0.000002990 22 6 0.000000490 -0.000001969 -0.000001447 23 6 -0.000000192 0.000000795 0.000000052 24 6 0.000000113 -0.000000279 -0.000001078 25 6 -0.000000212 0.000000243 0.000004095 26 6 0.000000296 -0.000000964 -0.000001241 27 6 -0.000000165 0.000000938 -0.000000806 28 6 0.000000135 -0.000000412 -0.000001049 29 6 -0.000000270 0.000001461 -0.000000551 30 6 -0.000000047 0.000000867 -0.000000829 31 6 -0.000000365 0.000001316 -0.000000578 32 1 0.000000253 -0.000001002 -0.000001514 33 1 0.000000134 -0.000001086 0.000001086 34 1 0.000000305 -0.000001889 0.000000740 35 1 -0.000000187 0.000001526 -0.000001798 36 1 -0.000000109 0.000001174 -0.000002027 37 1 0.000000019 0.000000545 -0.000002990 38 1 -0.000000245 0.000001169 0.000001374 39 1 -0.000000398 0.000002141 0.000000631 40 1 0.000000190 -0.000001140 -0.000000231 41 1 -0.000000521 0.000002591 0.000000663 42 1 0.000000260 -0.000002234 0.000002727 43 1 0.000000586 -0.000002771 -0.000001653 44 1 -0.000000352 0.000000849 0.000004606 45 1 0.000000406 -0.000001854 -0.000001650 46 1 -0.000000208 0.000001386 -0.000000512 47 1 0.000000226 -0.000000875 -0.000001332 48 1 -0.000000436 0.000002401 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004606 RMS 0.000001254 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 0.000000031 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= 2.50D-11 DEPred=-6.31D-12 R=-3.96D+00 Trust test=-3.96D+00 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 -1 0 Eigenvalues --- 0.00084 0.00185 0.00290 0.00359 0.00555 Eigenvalues --- 0.00651 0.00988 0.01262 0.01455 0.01494 Eigenvalues --- 0.01808 0.01873 0.01966 0.02060 0.02074 Eigenvalues --- 0.02135 0.02142 0.02171 0.02175 0.02183 Eigenvalues --- 0.02186 0.02204 0.02211 0.02220 0.02239 Eigenvalues --- 0.02249 0.02270 0.02278 0.02294 0.02441 Eigenvalues --- 0.02501 0.02518 0.02605 0.02918 0.03908 Eigenvalues --- 0.04811 0.04919 0.05524 0.05620 0.05703 Eigenvalues --- 0.05740 0.05876 0.06355 0.06655 0.06879 Eigenvalues --- 0.07261 0.08114 0.08526 0.09312 0.12653 Eigenvalues --- 0.14333 0.15188 0.15640 0.15960 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16025 0.16096 0.16254 0.16873 0.17185 Eigenvalues --- 0.17929 0.18922 0.20064 0.22037 0.22321 Eigenvalues --- 0.22732 0.23095 0.23351 0.23912 0.24214 Eigenvalues --- 0.24484 0.24692 0.24899 0.24981 0.25013 Eigenvalues --- 0.25188 0.25592 0.25858 0.26662 0.27491 Eigenvalues --- 0.27979 0.28728 0.29262 0.30354 0.30949 Eigenvalues --- 0.32112 0.33004 0.34213 0.34457 0.34481 Eigenvalues --- 0.34514 0.34615 0.34800 0.35115 0.35341 Eigenvalues --- 0.35401 0.35407 0.35425 0.35489 0.35544 Eigenvalues --- 0.35563 0.35627 0.35807 0.36009 0.36029 Eigenvalues --- 0.36689 0.41533 0.41924 0.42512 0.42766 Eigenvalues --- 0.43075 0.44666 0.45215 0.45640 0.46371 Eigenvalues --- 0.46735 0.47116 0.47605 0.47685 0.47988 Eigenvalues --- 0.48597 0.48917 0.49845 0.50737 0.52229 Eigenvalues --- 0.53512 0.54238 0.56206 0.56908 0.61828 Eigenvalues --- 0.63882 0.66440 1.26757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.19466848D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.40842730D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62035 0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 -0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A41 2.15818 -0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 -0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 0.00000 0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20659 -0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 -0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 -0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 -0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 -0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 -0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 0.00000 0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 -0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 -0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 -0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.12440 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00000 0.00000 3.13334 D5 -2.80376 0.00000 0.00000 0.00000 0.00000 -2.80376 D6 -0.72375 -0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10328 0.00000 0.00000 0.00000 0.00000 3.10328 D9 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98961 -0.00000 0.00000 -0.00000 -0.00000 -0.98961 D11 1.09528 0.00000 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-3.13667 D102 0.01224 -0.00000 0.00000 -0.00000 -0.00000 0.01224 D103 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12993 -0.00000 0.00000 -0.00000 -0.00000 -3.12993 D105 3.13753 -0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 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 0.000021 0.000004 NO Predicted change in Energy=-2.878600D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709266 2.571364 2 9 0 -3.564335 -1.101385 1.742718 3 9 0 -7.000652 -1.092418 -1.427752 4 8 0 -0.861639 0.273342 -1.259781 5 7 0 -2.120103 2.033935 0.719876 6 7 0 1.546557 -1.026233 0.237132 7 7 0 -1.816564 2.732721 -0.393777 8 7 0 -3.499035 3.732975 0.722377 9 7 0 8.638078 0.955675 -1.671407 10 6 0 -1.551098 -0.214860 -0.139023 11 6 0 -0.886722 -1.567963 0.262909 12 6 0 -1.421556 0.801591 1.018300 13 6 0 -3.028169 -0.455070 -0.473508 14 6 0 -0.802800 -2.519044 -0.932068 15 6 0 0.476095 -1.389254 0.874508 16 6 0 -3.962144 -0.883087 0.470036 17 6 0 -3.505823 -0.255410 -1.770191 18 6 0 2.646860 -0.972229 1.061826 19 6 0 -5.298107 -1.104228 0.181635 20 6 0 -4.838130 -0.464446 -2.111033 21 6 0 -3.125352 2.640814 1.368312 22 6 0 2.399013 -1.310559 2.369016 23 6 0 -5.713729 -0.885734 -1.123075 24 6 0 3.941209 -0.567679 0.495450 25 6 0 -2.673273 3.739747 -0.348536 26 6 0 5.121316 -0.598879 1.252634 27 6 0 4.005419 -0.137045 -0.837307 28 6 0 6.329456 -0.207859 0.701077 29 6 0 5.208902 0.255615 -1.400071 30 6 0 6.380267 0.223324 -0.632145 31 6 0 7.625036 0.627040 -1.205565 32 1 0 -1.531939 -2.012257 1.027362 33 1 0 -0.362460 1.029547 1.164178 34 1 0 -1.834806 0.404881 1.945667 35 1 0 -0.143714 -2.105441 -1.696719 36 1 0 -1.792609 -2.678741 -1.367356 37 1 0 -0.405879 -3.486451 -0.613716 38 1 0 -1.052408 1.228938 -1.322050 39 1 0 -2.797163 0.066046 -2.525142 40 1 0 -5.986650 -1.434912 0.949961 41 1 0 -5.197078 -0.306504 -3.121716 42 1 0 -3.540236 2.262342 2.292254 43 1 0 3.081812 -1.342829 3.205992 44 1 0 -2.693212 4.502182 -1.115141 45 1 0 5.103088 -0.937951 2.283163 46 1 0 3.093024 -0.114475 -1.422623 47 1 0 7.237082 -0.236601 1.294432 48 1 0 5.248646 0.588911 -2.431703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675494 0.000000 4 O 4.603968 4.267252 6.291343 0.000000 5 N 5.065624 3.600311 6.181112 2.932995 0.000000 6 N 2.560129 5.328569 8.708099 3.119143 4.800215 7 N 5.924171 4.724371 6.524995 2.776758 1.349319 8 N 7.146090 4.941295 6.337885 4.780572 2.188195 9 N 9.347201 12.836924 15.774154 9.533082 11.073362 10 C 3.855032 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094695 6.361180 2.389480 3.834542 12 C 3.663274 2.955943 6.379400 2.404622 1.447652 13 C 5.009700 2.369991 4.134902 2.417160 2.905838 14 C 3.915615 4.097598 6.379211 2.812166 5.019345 15 C 1.747908 4.142672 7.828810 3.018104 4.299114 16 C 5.222582 1.351158 3.588586 3.733996 3.458981 17 C 6.249028 3.613811 3.609941 2.744414 3.655374 18 C 2.535927 6.249739 9.964283 4.387582 5.646051 19 C 6.528530 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132970 4.652270 21 C 5.946982 3.786415 6.064070 4.199546 1.341379 22 C 1.711330 5.999793 10.139859 5.129207 5.858986 23 C 7.487971 3.588757 1.338551 4.990483 4.983481 24 C 3.976784 7.627168 11.121977 5.182229 6.599868 25 C 7.065173 5.348261 6.575768 4.016011 2.087414 26 C 4.701655 8.713967 12.424579 6.547423 7.723580 27 C 4.970654 8.055287 11.063225 4.902566 6.682813 28 C 6.075740 9.988518 13.527976 7.469161 8.741913 29 C 6.288125 9.417445 12.283777 6.072188 7.833959 30 C 6.762372 10.309701 13.468970 7.269225 8.795599 31 C 8.187135 11.699652 14.728091 8.494216 10.032667 32 H 2.769453 2.339242 6.064694 3.302164 4.100262 33 H 3.272987 3.889419 7.435485 2.587780 2.072561 34 H 3.395214 2.302454 6.348844 3.352500 2.058586 35 H 4.378022 4.953635 6.936581 2.522884 5.184638 36 H 4.785774 3.911474 5.444611 3.097268 5.164601 37 H 3.825250 4.606209 7.062937 3.842026 5.932258 38 H 5.199041 4.597062 6.386037 0.976439 2.440790 39 H 6.456631 4.490666 4.496179 2.321716 3.855015 40 H 6.931662 2.570470 2.607493 5.836679 5.199618 41 H 8.349397 5.192341 2.596162 4.753846 5.450069 42 H 5.850900 3.408406 6.088295 4.873187 2.131038 43 H 2.446997 6.809605 11.099115 6.173001 6.681558 44 H 8.000520 6.350290 7.067624 4.610712 3.128576 45 H 4.433104 8.685794 12.660777 7.042561 7.965580 46 H 4.898829 7.437324 10.140941 3.976969 6.031804 47 H 6.776344 10.845248 14.520874 8.507252 9.645846 48 H 7.111680 9.897046 12.404842 6.229653 8.143648 6 7 8 9 10 6 N 0.000000 7 N 5.083145 0.000000 8 N 6.952950 2.253224 0.000000 9 N 7.606587 10.681282 12.678845 0.000000 10 C 3.224172 2.970455 4.485740 10.370037 0.000000 11 C 2.492986 4.448789 5.927497 10.041521 1.560074 12 C 3.572234 2.424718 3.605066 10.414150 1.545752 13 C 4.664692 3.411210 4.380819 11.812133 1.533402 14 C 3.019105 5.375733 7.006755 10.087144 2.549144 15 C 1.297660 4.884211 6.485525 8.865571 2.552638 16 C 5.515480 4.292290 4.646092 12.912491 2.575000 17 C 5.490906 3.698248 4.703207 12.204541 2.546233 18 C 1.376119 5.980602 7.747658 6.861637 4.431535 19 C 6.845333 5.212909 5.189180 14.208949 3.864437 20 C 6.825958 4.722361 5.238294 13.557957 3.841314 21 C 6.045952 2.196891 1.322757 12.266127 3.592381 22 C 2.313537 6.461597 7.933198 7.770892 4.805642 23 C 7.387939 5.367772 5.444541 14.479842 4.329656 24 C 2.451807 6.695918 8.596764 5.392259 5.540079 25 C 6.392537 1.322913 1.352326 11.723809 4.116076 26 C 3.740692 7.870477 9.662121 4.830556 6.826807 27 C 2.826850 6.505979 8.586414 4.832318 5.600762 28 C 4.874536 8.729454 10.589139 3.508879 7.925210 29 C 4.211454 7.517038 9.613792 3.510406 6.892691 30 C 5.067721 8.575660 10.571329 2.591161 7.958752 31 C 6.462399 9.707560 11.709345 1.162439 9.276193 32 H 3.327738 4.961397 6.080310 10.932576 2.142769 33 H 2.954656 2.728084 4.164350 9.436932 2.158644 34 H 4.049789 3.300329 3.916925 11.093597 2.193286 35 H 2.785944 5.282414 7.155229 9.300051 2.825145 36 H 4.056499 5.498395 6.956218 11.049916 2.763664 37 H 3.254016 6.380948 7.966986 10.131355 3.498595 38 H 3.777759 1.925354 4.054117 9.700631 1.932045 39 H 5.262237 3.551823 4.948269 11.501524 2.706502 40 H 7.577885 6.046851 5.739954 15.048892 4.727424 41 H 7.568122 5.301547 5.829047 13.968107 4.711478 42 H 6.396383 3.225999 2.151505 12.873590 4.000538 43 H 3.357286 7.318643 8.674080 7.742366 5.824542 44 H 7.097017 2.102349 2.148838 11.886349 4.950527 45 H 4.104017 8.277768 9.912120 5.632104 7.118149 46 H 2.444923 5.767937 7.928375 5.652853 4.819292 47 H 5.841531 9.676540 11.460758 3.490060 8.904346 48 H 4.841161 7.659390 9.816073 3.492966 7.220731 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394913 3.824095 4.485284 17 C 3.565947 3.638283 1.396210 3.623923 4.912811 18 C 3.671426 4.438507 5.901751 4.274156 2.218382 19 C 4.436437 4.399978 2.450151 4.842502 5.822605 20 C 4.739934 4.802973 2.440806 4.679232 6.165202 21 C 4.893585 2.531436 3.603643 6.108202 5.427312 22 C 3.911266 4.569722 6.185961 4.754914 2.436670 23 C 5.068173 5.084811 2.796362 5.178939 6.523633 24 C 4.935945 5.559453 7.037314 5.324590 3.581296 25 C 5.633596 3.473874 4.211657 6.558326 6.141743 26 C 6.165647 6.695178 8.331528 6.599630 4.727129 27 C 5.214503 5.811745 7.050167 5.366737 4.117580 28 C 7.356296 7.822903 9.434294 7.673188 5.973910 29 C 6.576289 7.078813 8.319431 6.637645 5.502615 30 C 7.537835 7.995424 9.434196 7.694608 6.303147 31 C 8.912041 9.317558 10.733017 9.000060 7.713592 32 H 1.094573 2.816026 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831261 4.230335 3.115536 35 H 2.163581 4.177923 3.541193 1.090941 2.740127 36 H 2.170765 4.235770 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093056 2.718626 38 H 3.219037 2.407517 2.731215 3.776474 3.743811 39 H 3.754065 3.871603 2.129349 3.632914 4.938597 40 H 5.147719 5.083965 3.426217 5.620469 6.463347 41 H 5.623711 5.711582 3.426257 5.385124 7.023321 42 H 5.082383 2.871508 3.911008 6.383687 5.610265 43 H 4.945875 5.446545 7.187399 5.796312 3.496817 44 H 6.481442 4.456799 5.009814 7.273568 6.979415 45 H 6.352651 6.869998 8.599405 6.907756 4.857680 46 H 4.559826 5.213321 6.203694 4.604350 3.708124 47 H 8.296551 8.725027 10.418672 8.649078 6.871382 48 H 7.039587 7.512613 8.569136 6.966225 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391010 8.145548 2.424299 0.000000 21 C 3.731621 4.287549 6.816631 4.489366 4.968107 22 C 6.652307 7.287899 1.372822 8.004553 8.553536 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909685 7.790310 1.469619 9.260201 9.158668 25 C 4.868454 4.321519 7.245389 5.534883 5.046606 26 C 9.121539 9.147840 2.509727 10.486506 10.512986 27 C 8.108501 7.569877 2.479903 9.409000 8.940801 28 C 10.316314 10.141111 3.778348 11.673625 11.519061 29 C 9.428788 8.737538 3.759335 10.712060 10.097861 30 C 10.459657 9.962887 4.270505 11.781726 11.336338 31 C 11.804697 11.180051 5.699207 13.112180 12.543593 32 H 2.737067 3.848251 4.306414 3.965325 4.814161 33 H 4.134940 4.488025 3.615743 5.466169 5.743748 34 H 2.891698 4.127455 4.771053 4.169374 5.121767 35 H 4.557344 3.838201 4.084244 5.576595 4.990196 36 H 3.362628 2.994981 5.340598 4.143306 3.838145 37 H 4.538617 4.624577 4.295110 5.499224 5.569499 38 H 4.017310 2.902303 4.920629 5.072543 4.221579 39 H 3.350989 1.084197 6.601648 3.866640 2.149058 40 H 2.152548 3.865870 8.646623 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399808 1.084098 42 H 3.659537 4.779511 7.089187 4.344953 5.339367 43 H 7.570610 8.327173 2.219003 8.912167 9.579550 44 H 5.755354 4.870741 7.951399 6.316561 5.500897 45 H 9.244938 9.539858 2.743337 10.612678 10.879383 46 H 7.344951 6.609496 2.665950 8.600252 7.968662 47 H 11.248121 11.171494 4.654609 12.614359 12.548300 48 H 9.768599 8.819932 4.627223 10.996830 10.146696 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034207 8.842611 0.000000 24 C 7.809776 2.537811 9.794825 0.000000 25 C 2.087964 7.656289 5.589217 7.938362 0.000000 26 C 8.860955 3.027165 11.096147 1.402481 9.063280 27 C 7.964242 3.773352 9.752129 1.402074 7.737786 28 C 9.897148 4.409801 12.199399 2.423938 9.886071 29 C 9.100160 4.955239 10.985594 2.424430 8.681796 30 C 10.010139 5.216335 12.154660 2.801100 9.716597 31 C 11.236146 6.621422 13.424528 4.229822 10.792526 32 H 4.930140 4.212457 4.835370 5.685515 6.023395 33 H 3.204906 3.814901 6.126656 4.638954 3.869540 34 H 2.645420 4.587721 5.111644 6.034182 4.133730 35 H 6.388389 4.860813 5.730778 4.884354 6.510183 36 H 6.128437 5.779454 4.318534 6.387745 6.558243 37 H 6.990518 4.636660 5.932659 5.352257 7.578214 38 H 3.678116 5.655557 5.122435 5.609576 3.143103 39 H 4.679329 7.269669 3.373134 7.411562 4.271889 40 H 4.997358 8.505794 2.161842 9.976024 6.280259 41 H 5.756655 9.426392 2.144062 9.831601 5.516544 42 H 1.081222 6.931537 5.128248 8.198142 3.147717 43 H 7.601010 1.080640 9.813832 2.947279 8.460984 44 H 3.133524 8.476914 6.176829 8.503707 1.081383 45 H 9.019520 2.730976 11.340578 2.164020 9.448730 46 H 7.351811 4.035937 8.845533 2.145650 7.018466 47 H 10.754767 5.070998 13.190497 3.407457 10.803972 48 H 9.422009 5.897058 11.138256 3.408126 8.776341 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136427 8.072412 7.514959 8.387776 33 H 5.721136 4.944214 6.821098 6.181782 7.024325 34 H 7.062256 6.492061 8.281282 7.799364 8.611940 35 H 6.220045 4.672096 7.159063 5.857738 7.008481 36 H 7.680659 6.352817 8.737940 7.591618 8.703931 37 H 6.509318 5.543290 7.605431 6.793172 7.733987 38 H 6.934319 5.261416 7.787769 6.336991 7.532057 39 H 8.798638 7.011787 9.683940 8.086953 9.371948 40 H 11.143495 10.233290 12.379583 11.563777 12.577498 41 H 11.211140 9.483310 12.144318 10.562408 11.853843 42 H 9.180952 8.513996 10.297794 9.706062 10.541636 43 H 2.920385 4.319170 4.255578 5.319338 5.297541 44 H 9.627774 8.152992 10.338843 8.975407 10.043403 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341330 3.261744 0.000000 34 H 9.973376 2.603376 1.780094 0.000000 35 H 8.249920 3.058834 4.249792 4.735872 0.000000 36 H 9.982304 2.499365 4.712260 4.526216 1.776515 37 H 9.042494 2.476771 4.853559 4.871831 1.774489 38 H 8.699074 4.031753 2.587879 3.459652 3.476231 39 H 10.520373 4.305860 4.524069 4.585748 3.527384 40 H 13.934703 4.492636 6.144181 4.649094 6.449374 41 H 12.998067 5.792900 6.597534 6.122852 5.550070 42 H 11.814071 4.889315 3.590348 2.545344 6.820982 43 H 6.631976 5.145994 4.654050 5.368057 5.917953 44 H 11.022303 6.955343 4.763076 5.185874 7.106255 45 H 4.580463 6.837745 5.915691 7.074707 6.688156 46 H 4.597401 5.567250 4.465500 5.991545 3.809928 47 H 2.673270 8.950977 7.705396 9.117826 8.180202 48 H 2.674341 8.044100 6.678999 8.328897 6.072668 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977424 4.811925 0.000000 39 H 3.143797 4.689566 2.417420 0.000000 40 H 4.950460 6.148081 6.050196 4.949954 0.000000 41 H 4.505075 6.273572 4.772281 2.500856 4.298288 42 H 6.392280 7.163622 4.507816 5.346324 4.632103 43 H 6.816168 5.599043 6.648979 8.330257 9.345328 44 H 7.241571 8.324757 3.667312 4.655986 7.096511 45 H 7.994203 6.725733 7.455408 9.302784 11.180640 46 H 5.517963 4.926142 4.358839 5.995202 9.476982 47 H 9.725455 8.521585 8.815295 10.740895 13.282383 48 H 7.835155 7.203285 6.429949 8.063323 11.906443 41 42 43 44 45 41 H 0.000000 42 H 6.217328 0.000000 43 H 10.471574 7.594978 0.000000 44 H 5.780929 4.164694 9.283709 0.000000 45 H 11.649243 9.216779 2.258561 10.095832 0.000000 46 H 8.464607 7.965533 4.788846 7.408684 4.295500 47 H 13.195286 11.108148 4.705748 11.263785 2.454263 48 H 10.506714 10.117341 6.341167 8.950985 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319651905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1327 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2427 774. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 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 0.000000334 -0.000002155 -0.000001693 2 9 0.000000331 -0.000001753 -0.000000304 3 9 -0.000000107 0.000000988 0.000000290 4 8 -0.000000242 0.000000973 0.000000357 5 7 -0.000000042 -0.000000824 0.000002294 6 7 0.000000138 -0.000000090 -0.000001143 7 7 0.000000059 0.000000349 0.000002912 8 7 0.000000122 -0.000000606 0.000004183 9 7 -0.000000262 0.000001897 -0.000000489 10 6 0.000000150 0.000000050 0.000000203 11 6 0.000000161 -0.000000365 -0.000001078 12 6 0.000000140 -0.000000900 0.000001057 13 6 -0.000000048 0.000000325 -0.000000032 14 6 -0.000000036 0.000000729 -0.000002153 15 6 0.000000162 -0.000000894 -0.000001106 16 6 -0.000000100 -0.000000683 0.000000046 17 6 -0.000000318 0.000001438 0.000000399 18 6 0.000000062 -0.000000803 -0.000001346 19 6 0.000000196 -0.000000386 0.000000032 20 6 -0.000000422 0.000001658 0.000000555 21 6 0.000000092 -0.000001495 0.000002907 22 6 0.000000571 -0.000002195 -0.000001419 23 6 -0.000000155 0.000000809 0.000000044 24 6 0.000000127 -0.000000256 -0.000001105 25 6 -0.000000539 0.000000012 0.000003859 26 6 0.000000312 -0.000000960 -0.000001245 27 6 -0.000000136 0.000000947 -0.000000835 28 6 0.000000140 -0.000000426 -0.000001057 29 6 -0.000000272 0.000001471 -0.000000508 30 6 -0.000000094 0.000000867 -0.000000844 31 6 -0.000000343 0.000001321 -0.000000590 32 1 0.000000279 -0.000000991 -0.000001527 33 1 0.000000120 -0.000001085 0.000001101 34 1 0.000000300 -0.000001878 0.000000723 35 1 -0.000000192 0.000001526 -0.000001803 36 1 -0.000000103 0.000001172 -0.000002035 37 1 0.000000009 0.000000551 -0.000002996 38 1 -0.000000270 0.000001173 0.000001382 39 1 -0.000000368 0.000002144 0.000000634 40 1 0.000000201 -0.000001135 -0.000000242 41 1 -0.000000510 0.000002590 0.000000659 42 1 0.000000265 -0.000002203 0.000002691 43 1 0.000000630 -0.000002820 -0.000001638 44 1 -0.000000342 0.000000873 0.000004589 45 1 0.000000410 -0.000001887 -0.000001631 46 1 -0.000000204 0.000001407 -0.000000505 47 1 0.000000237 -0.000000894 -0.000001330 48 1 -0.000000440 0.000002414 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004589 RMS 0.000001255 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 0.000000043 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= -4.00D-11 DEPred=-2.88D-12 R= 1.39D+01 Trust test= 1.39D+01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00090 0.00202 0.00284 0.00361 0.00545 Eigenvalues --- 0.00621 0.00987 0.01256 0.01437 0.01505 Eigenvalues --- 0.01809 0.01870 0.01949 0.02060 0.02074 Eigenvalues --- 0.02135 0.02141 0.02159 0.02174 0.02183 Eigenvalues --- 0.02186 0.02201 0.02211 0.02220 0.02240 Eigenvalues --- 0.02250 0.02269 0.02277 0.02293 0.02455 Eigenvalues --- 0.02499 0.02519 0.02695 0.02928 0.03894 Eigenvalues --- 0.04771 0.04915 0.05518 0.05617 0.05703 Eigenvalues --- 0.05751 0.05873 0.06346 0.06662 0.06885 Eigenvalues --- 0.07265 0.08041 0.08474 0.09292 0.12524 Eigenvalues --- 0.14020 0.15047 0.15668 0.15961 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16026 0.16093 0.16245 0.16868 0.17230 Eigenvalues --- 0.17877 0.18870 0.20041 0.22027 0.22338 Eigenvalues --- 0.22722 0.23071 0.23354 0.23819 0.24195 Eigenvalues --- 0.24474 0.24689 0.24905 0.24987 0.25014 Eigenvalues --- 0.25222 0.25594 0.25853 0.26683 0.27526 Eigenvalues --- 0.27989 0.28787 0.29251 0.30367 0.30942 Eigenvalues --- 0.32103 0.33012 0.34228 0.34459 0.34473 Eigenvalues --- 0.34526 0.34608 0.34796 0.35104 0.35286 Eigenvalues --- 0.35401 0.35409 0.35416 0.35486 0.35541 Eigenvalues --- 0.35563 0.35628 0.35800 0.36010 0.36021 Eigenvalues --- 0.36655 0.41508 0.41839 0.42488 0.42778 Eigenvalues --- 0.43080 0.44638 0.45179 0.45688 0.46342 Eigenvalues --- 0.46750 0.47150 0.47610 0.47690 0.47964 Eigenvalues --- 0.48637 0.48920 0.49875 0.50699 0.52203 Eigenvalues --- 0.53468 0.54098 0.56168 0.56912 0.61746 Eigenvalues --- 0.63856 0.66552 1.26667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.39493433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.03723510D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23395 R3 2.55332 0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63845 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93210 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.722696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709290 2.571367 2 9 0 -3.564331 -1.101361 1.742733 3 9 0 -7.000663 -1.092413 -1.427721 4 8 0 -0.861641 0.273308 -1.259799 5 7 0 -2.120082 2.033938 0.719841 6 7 0 1.546550 -1.026236 0.237139 7 7 0 -1.816541 2.732706 -0.393823 8 7 0 -3.498993 3.732995 0.722329 9 7 0 8.638057 0.955745 -1.671381 10 6 0 -1.551097 -0.214874 -0.139030 11 6 0 -0.886727 -1.567974 0.262918 12 6 0 -1.421544 0.801592 1.018279 13 6 0 -3.028171 -0.455079 -0.473505 14 6 0 -0.802809 -2.519070 -0.932049 15 6 0 0.476091 -1.389265 0.874516 16 6 0 -3.962145 -0.883077 0.470049 17 6 0 -3.505829 -0.255435 -1.770189 18 6 0 2.646856 -0.972240 1.061830 19 6 0 -5.298111 -1.104212 0.181657 20 6 0 -4.838139 -0.464466 -2.111022 21 6 0 -3.125319 2.640837 1.368275 22 6 0 2.399015 -1.310584 2.369017 23 6 0 -5.713736 -0.885733 -1.123054 24 6 0 3.941201 -0.567678 0.495456 25 6 0 -2.673240 3.739741 -0.348591 26 6 0 5.121325 -0.598970 1.252610 27 6 0 4.005391 -0.136939 -0.837269 28 6 0 6.329462 -0.207932 0.701059 29 6 0 5.208872 0.255739 -1.400027 30 6 0 6.380252 0.223359 -0.632129 31 6 0 7.625018 0.627094 -1.205544 32 1 0 -1.531945 -2.012257 1.027376 33 1 0 -0.362446 1.029542 1.164152 34 1 0 -1.834795 0.404897 1.945652 35 1 0 -0.143717 -2.105480 -1.696701 36 1 0 -1.792617 -2.678763 -1.367338 37 1 0 -0.405898 -3.486477 -0.613685 38 1 0 -1.052402 1.228905 -1.322078 39 1 0 -2.797170 0.066006 -2.525147 40 1 0 -5.986653 -1.434881 0.949990 41 1 0 -5.197091 -0.306535 -3.121705 42 1 0 -3.540202 2.262384 2.292226 43 1 0 3.081816 -1.342855 3.205991 44 1 0 -2.693175 4.502166 -1.115207 45 1 0 5.103112 -0.938133 2.283110 46 1 0 3.092984 -0.114301 -1.422562 47 1 0 7.237101 -0.236746 1.294390 48 1 0 5.248600 0.589119 -2.431633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432253 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603982 4.267253 6.291342 0.000000 5 N 5.065646 3.600314 6.181114 2.932995 0.000000 6 N 2.560129 5.328561 8.708099 3.119138 4.800193 7 N 5.924193 4.724374 6.524998 2.776758 1.349319 8 N 7.146112 4.941304 6.337899 4.780574 2.188195 9 N 9.347199 12.836905 15.774152 9.533068 11.073301 10 C 3.855042 2.894824 5.668207 1.403494 2.473571 11 C 2.831674 3.094697 6.361182 2.389480 3.834542 12 C 3.663295 2.955943 6.379400 2.404624 1.447652 13 C 5.009706 2.369992 4.134902 2.417159 2.905840 14 C 3.915605 4.097605 6.379219 2.812162 5.019345 15 C 1.747907 4.142668 7.828810 3.018108 4.299111 16 C 5.222584 1.351158 3.588585 3.733996 3.458984 17 C 6.249034 3.613812 3.609941 2.744412 3.655376 18 C 2.535926 6.249732 9.964283 4.387585 5.646039 19 C 6.528530 2.333015 2.342845 4.863910 4.498611 20 C 7.393884 4.108485 2.353237 4.132969 4.652273 21 C 5.947004 3.786423 6.064078 4.199548 1.341379 22 C 1.711330 5.999792 10.139860 5.129220 5.858997 23 C 7.487972 3.588757 1.338551 4.990482 4.983483 24 C 3.976783 7.627158 11.121976 5.182226 6.599841 25 C 7.065195 5.348266 6.575776 4.016011 2.087414 26 C 4.701654 8.713968 12.424583 6.547438 7.723601 27 C 4.970652 8.055260 11.063218 4.902534 6.682718 28 C 6.075739 9.988515 13.527979 7.469171 8.741917 29 C 6.288123 9.417417 12.283770 6.072157 7.833861 30 C 6.762370 10.309685 13.468969 7.269215 8.795550 31 C 8.187133 11.699634 14.728089 8.494203 10.032611 32 H 2.769451 2.339244 6.064692 3.302164 4.100265 33 H 3.273011 3.889418 7.435485 2.587784 2.072561 34 H 3.395234 2.302452 6.348840 3.352500 2.058586 35 H 4.378010 4.953642 6.936595 2.522882 5.184638 36 H 4.785767 3.911484 5.444620 3.097258 5.164600 37 H 3.825233 4.606212 7.062940 3.842024 5.932259 38 H 5.199058 4.597064 6.386038 0.976439 2.440789 39 H 6.456637 4.490666 4.496179 2.321714 3.855016 40 H 6.931661 2.570471 2.607492 5.836679 5.199620 41 H 8.349401 5.192342 2.596162 4.753845 5.450071 42 H 5.850922 3.408416 6.088305 4.873191 2.131038 43 H 2.446999 6.809605 11.099117 6.173015 6.681572 44 H 8.000542 6.350295 7.067633 4.610712 3.128576 45 H 4.433102 8.685806 12.660783 7.042590 7.965647 46 H 4.898827 7.437286 10.140929 3.976907 6.031656 47 H 6.776344 10.845253 14.520880 8.507271 9.645878 48 H 7.111678 9.897010 12.404831 6.229605 8.143510 6 7 8 9 10 6 N 0.000000 7 N 5.083123 0.000000 8 N 6.952926 2.253224 0.000000 9 N 7.606587 10.681215 12.678760 0.000000 10 C 3.224163 2.970455 4.485744 10.370019 0.000000 11 C 2.492986 4.448788 5.927501 10.041523 1.560074 12 C 3.572214 2.424718 3.605066 10.414106 1.545752 13 C 4.664687 3.411213 4.380828 11.812121 1.533402 14 C 3.019113 5.375731 7.006760 10.087165 2.549144 15 C 1.297660 4.884208 6.485522 8.865571 2.552638 16 C 5.515475 4.292293 4.646103 12.912478 2.575001 17 C 5.490905 3.698251 4.703218 12.204536 2.546234 18 C 1.376119 5.980591 7.747642 6.861637 4.431532 19 C 6.845330 5.212912 5.189193 14.208939 3.864438 20 C 6.825958 4.722365 5.238307 13.557955 3.841315 21 C 6.045929 2.196891 1.322757 12.266053 3.592385 22 C 2.313537 6.461609 7.933207 7.770889 4.805649 23 C 7.387938 5.367775 5.444555 14.479837 4.329657 24 C 2.451807 6.695891 8.596729 5.392258 5.540070 25 C 6.392514 1.322913 1.352325 11.723730 4.116078 26 C 3.740689 7.870502 9.662143 4.830556 6.826815 27 C 2.826854 6.505875 8.586298 4.832317 5.600729 28 C 4.874534 8.729460 10.589140 3.508878 7.925213 29 C 4.211457 7.516930 9.613668 3.510406 6.892660 30 C 5.067721 8.575607 10.571263 2.591161 7.958737 31 C 6.462399 9.707499 11.709267 1.162439 9.276176 32 H 3.327739 4.961399 6.080317 10.932578 2.142769 33 H 2.954630 2.728085 4.164348 9.436882 2.158644 34 H 4.049771 3.300329 3.916926 11.093556 2.193285 35 H 2.785949 5.282412 7.155234 9.300070 2.825146 36 H 4.056505 5.498390 6.956224 11.049934 2.763661 37 H 3.254034 6.380947 7.966990 10.131395 3.498595 38 H 3.777747 1.925353 4.054118 9.700599 1.932045 39 H 5.262236 3.551825 4.948278 11.501520 2.706501 40 H 7.577882 6.046855 5.739967 15.048881 4.727425 41 H 7.568124 5.301551 5.829060 13.968110 4.711478 42 H 6.396362 3.225999 2.151504 12.873518 4.000543 43 H 3.357286 7.318659 8.674092 7.742360 5.824550 44 H 7.096994 2.102349 2.148838 11.886263 4.950528 45 H 4.104009 8.277840 9.912199 5.632105 7.118171 46 H 2.444932 5.767771 7.928203 5.652853 4.819238 47 H 5.841527 9.676577 11.460794 3.490059 8.904358 48 H 4.841166 7.659233 9.815896 3.492966 7.220686 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069618 0.000000 15 C 1.504414 2.901989 3.869072 2.485099 0.000000 16 C 3.157560 3.097309 1.394914 3.824102 4.485282 17 C 3.565947 3.638283 1.396210 3.623926 4.912812 18 C 3.671426 4.438497 5.901749 4.274158 2.218382 19 C 4.436439 4.399977 2.450151 4.842510 5.822604 20 C 4.739935 4.802973 2.440806 4.679238 6.165203 21 C 4.893588 2.531437 3.603650 6.108207 5.427309 22 C 3.911266 4.569732 6.185966 4.754908 2.436670 23 C 5.068175 5.084810 2.796361 5.178946 6.523633 24 C 4.935945 5.559432 7.037309 5.324597 3.581296 25 C 5.633597 3.473874 4.211662 6.558327 6.141741 26 C 6.165642 6.695194 8.331535 6.599612 4.727126 27 C 5.214508 5.811671 7.050145 5.366779 4.117583 28 C 7.356294 7.822906 9.434298 7.673179 5.973909 29 C 6.576294 7.078741 8.319410 6.637686 5.502617 30 C 7.537836 7.995388 9.434187 7.694624 6.303147 31 C 8.912043 9.317517 10.733006 9.000078 7.713593 32 H 1.094573 2.816029 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462964 4.144952 2.576366 34 H 2.760914 1.090029 2.831259 4.230335 3.115533 35 H 2.163581 4.177922 3.541201 1.090941 2.740125 36 H 2.170765 4.235768 2.696349 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776471 3.743812 39 H 3.754064 3.871602 2.129349 3.632913 4.938599 40 H 5.147721 5.083965 3.426217 5.620478 6.463345 41 H 5.623712 5.711582 3.426257 5.385129 7.023324 42 H 5.082388 2.871509 3.911017 6.383695 5.610263 43 H 4.945876 5.446557 7.187405 5.796306 3.496818 44 H 6.481442 4.456799 5.009819 7.273568 6.979413 45 H 6.352641 6.870049 8.599421 6.907714 4.857673 46 H 4.559836 5.213207 6.203658 4.604424 3.708130 47 H 8.296546 8.725051 10.418682 8.649057 6.871379 48 H 7.039594 7.512514 8.569105 6.966286 6.133634 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810997 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731630 4.287556 6.816616 4.489375 4.968115 22 C 6.652307 7.287904 1.372822 8.004553 8.553541 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909678 7.790309 1.469619 9.260196 9.158668 25 C 4.868460 4.321525 7.245376 5.534889 5.046613 26 C 9.121543 9.147848 2.509726 10.486508 10.512994 27 C 8.108479 7.569862 2.479904 9.408984 8.940792 28 C 10.316315 10.141118 3.778347 11.673626 11.519067 29 C 9.428766 8.737524 3.759335 10.712043 10.097853 30 C 10.459646 9.962883 4.270504 11.781717 11.336337 31 C 11.804684 11.180047 5.699206 13.112170 12.543591 32 H 2.737066 3.848248 4.306414 3.965323 4.814158 33 H 4.134940 4.488027 3.615729 5.466168 5.743749 34 H 2.891695 4.127453 4.771042 4.169370 5.121764 35 H 4.557353 3.838211 4.084241 5.576607 4.990209 36 H 3.362637 2.994980 5.340599 4.143317 3.838148 37 H 4.538619 4.624577 4.295118 5.499227 5.569500 38 H 4.017312 2.902304 4.920627 5.072543 4.221580 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646619 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659548 4.779519 7.089172 4.344964 5.339376 43 H 7.570612 8.327180 2.219003 8.912167 9.579556 44 H 5.755360 4.870747 7.951386 6.316568 5.500905 45 H 9.244950 9.539873 2.743334 10.612687 10.879395 46 H 7.344919 6.609470 2.665951 8.600228 7.968645 47 H 11.248128 11.171506 4.654609 12.614365 12.548311 48 H 9.768569 8.819910 4.627223 10.996807 10.146681 21 22 23 24 25 21 C 0.000000 22 C 6.865383 0.000000 23 C 5.034216 8.842612 0.000000 24 C 7.809744 2.537811 9.794823 0.000000 25 C 2.087964 7.656301 5.589224 7.938331 0.000000 26 C 8.860975 3.027166 11.096151 1.402481 9.063305 27 C 7.964138 3.773349 9.752118 1.402074 7.737672 28 C 9.897148 4.409800 12.199402 2.423938 9.886077 29 C 9.100051 4.955236 10.985583 2.424430 8.681674 30 C 10.010081 5.216332 12.154656 2.801099 9.716535 31 C 11.236079 6.621419 13.424523 4.229821 10.792454 32 H 4.930146 4.212457 4.835368 5.685515 6.023398 33 H 3.204904 3.814912 6.126656 4.638927 3.869540 34 H 2.645420 4.587729 5.111641 6.034161 4.133730 35 H 6.388393 4.860804 5.730791 4.884358 6.510184 36 H 6.128443 5.779450 4.318542 6.387751 6.558242 37 H 6.990522 4.636653 5.932662 5.352275 7.578215 38 H 3.678116 5.655570 5.122435 5.609565 3.143102 39 H 4.679335 7.269676 3.373134 7.411562 4.271894 40 H 4.997367 8.505793 2.161842 9.976018 6.280266 41 H 5.756663 9.426397 2.144062 9.831604 5.516551 42 H 1.081221 6.931543 5.128258 8.198111 3.147717 43 H 7.601022 1.080641 9.813834 2.947277 8.460999 44 H 3.133524 8.476926 6.176837 8.503676 1.081383 45 H 9.019592 2.730978 11.340587 2.164019 9.448809 46 H 7.351657 4.035934 8.845515 2.145651 7.018290 47 H 10.754799 5.070999 13.190504 3.407457 10.804012 48 H 9.421856 5.897054 11.138240 3.408125 8.776163 26 27 28 29 30 26 C 0.000000 27 C 2.413789 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805448 6.136433 8.072409 7.514965 8.387778 33 H 5.721155 4.944124 6.821101 6.181696 7.024282 34 H 7.062270 6.491996 8.281283 7.799298 8.611905 35 H 6.220023 4.672139 7.159049 5.857780 7.008494 36 H 7.680642 6.352853 8.737931 7.591655 8.703944 37 H 6.509296 5.543362 7.605423 6.793243 7.734019 38 H 6.934339 5.261354 7.787779 6.336930 7.532032 39 H 8.798648 7.011773 9.683948 8.086940 9.371946 40 H 11.143496 10.233274 12.379582 11.563760 12.577488 41 H 11.211149 9.483306 12.144326 10.562404 11.853845 42 H 9.180969 8.513898 10.297793 9.705959 10.541579 43 H 2.920387 4.319164 4.255577 5.319330 5.297535 44 H 9.627801 8.152873 10.338849 8.975277 10.043338 45 H 1.085031 3.403478 2.130730 3.873243 3.388034 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787854 0.000000 33 H 8.341283 3.261745 0.000000 34 H 9.973338 2.603379 1.780094 0.000000 35 H 8.249936 3.058834 4.249787 4.735871 0.000000 36 H 9.982320 2.499367 4.712256 4.526216 1.776515 37 H 9.042531 2.476769 4.853557 4.871831 1.774490 38 H 8.699045 4.031753 2.587881 3.459652 3.476230 39 H 10.520370 4.305856 4.524071 4.585745 3.527391 40 H 13.934692 4.492635 6.144181 4.649091 6.449386 41 H 12.998069 5.792897 6.597535 6.122849 5.550083 42 H 11.814005 4.889325 3.590346 2.545346 6.820989 43 H 6.631970 5.145994 4.654064 5.368068 5.917944 44 H 11.022225 6.955345 4.763076 5.185874 7.106255 45 H 4.580464 6.837733 5.915753 7.074755 6.688110 46 H 4.597401 5.567262 4.465362 5.991447 3.810011 47 H 2.673270 8.950972 7.705423 9.117847 8.180176 48 H 2.674341 8.044109 6.678883 8.328808 6.072732 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977415 4.811924 0.000000 39 H 3.143789 4.689564 2.417420 0.000000 40 H 4.950473 6.148085 6.050197 4.949954 0.000000 41 H 4.505076 6.273574 4.772282 2.500857 4.298288 42 H 6.392291 7.163629 4.507818 5.346331 4.632115 43 H 6.816164 5.599034 6.648994 8.330265 9.345327 44 H 7.241568 8.324757 3.667311 4.655992 7.096518 45 H 7.994163 6.725672 7.455454 9.302800 11.180646 46 H 5.518026 4.926258 4.358730 5.995175 9.476958 47 H 9.725433 8.521556 8.815322 10.740909 13.282387 48 H 7.835210 7.203385 6.429858 8.063301 11.906421 41 42 43 44 45 41 H 0.000000 42 H 6.217337 0.000000 43 H 10.471580 7.594988 0.000000 44 H 5.780938 4.164694 9.283724 0.000000 45 H 11.649254 9.216847 2.258572 10.095915 0.000000 46 H 8.464596 7.965390 4.788838 7.408500 4.295500 47 H 13.195298 11.108176 4.705750 11.263828 2.454265 48 H 10.506705 10.117198 6.341158 8.950793 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off 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 0.0626004 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7324036033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2795 2612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000640 -0.000002509 -0.000001480 2 9 0.000000373 -0.000001750 -0.000000347 3 9 -0.000000188 0.000000988 0.000000234 4 8 -0.000000239 0.000001206 0.000000571 5 7 0.000000111 -0.000000724 0.000002224 6 7 -0.000000065 -0.000000259 -0.000001128 7 7 -0.000000429 0.000000155 0.000002805 8 7 -0.000000324 -0.000001012 0.000003974 9 7 -0.000000319 0.000001829 -0.000000488 10 6 -0.000000130 0.000000120 0.000000046 11 6 0.000000111 -0.000000267 -0.000001214 12 6 0.000000116 -0.000001081 0.000001079 13 6 -0.000000057 0.000000258 0.000000392 14 6 -0.000000034 0.000000875 -0.000002031 15 6 0.000000246 -0.000000667 -0.000001420 16 6 0.000000250 -0.000000538 -0.000000212 17 6 -0.000000285 0.000001426 0.000000430 18 6 0.000000379 -0.000000962 -0.000001228 19 6 0.000000048 -0.000000424 -0.000000054 20 6 -0.000000207 0.000001735 0.000000395 21 6 0.000000159 -0.000001302 0.000003123 22 6 0.000000304 -0.000001908 -0.000001494 23 6 -0.000000275 0.000000703 0.000000312 24 6 0.000000083 -0.000000311 -0.000001086 25 6 0.000000208 0.000000362 0.000003918 26 6 0.000000154 -0.000000927 -0.000001303 27 6 -0.000000132 0.000000853 -0.000000619 28 6 0.000000168 -0.000000337 -0.000001195 29 6 -0.000000230 0.000001459 -0.000000613 30 6 -0.000000136 0.000000791 -0.000000722 31 6 -0.000000170 0.000001442 -0.000000618 32 1 0.000000218 -0.000001029 -0.000001477 33 1 0.000000145 -0.000001099 0.000001051 34 1 0.000000331 -0.000001842 0.000000744 35 1 -0.000000209 0.000001489 -0.000001784 36 1 -0.000000118 0.000001137 -0.000002049 37 1 0.000000061 0.000000504 -0.000003011 38 1 -0.000000248 0.000001083 0.000001350 39 1 -0.000000455 0.000002160 0.000000588 40 1 0.000000215 -0.000001127 -0.000000235 41 1 -0.000000510 0.000002595 0.000000659 42 1 0.000000316 -0.000002283 0.000002694 43 1 0.000000551 -0.000002770 -0.000001632 44 1 -0.000000399 0.000000904 0.000004598 45 1 0.000000424 -0.000001836 -0.000001622 46 1 -0.000000258 0.000001379 -0.000000546 47 1 0.000000214 -0.000000873 -0.000001340 48 1 -0.000000408 0.000002385 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004598 RMS 0.000001254 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 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= -1.18D-11 DEPred=-1.72D-11 R= 6.86D-01 Trust test= 6.86D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00084 0.00175 0.00300 0.00369 0.00568 Eigenvalues --- 0.00627 0.00991 0.01262 0.01469 0.01500 Eigenvalues --- 0.01810 0.01886 0.01960 0.02061 0.02074 Eigenvalues --- 0.02135 0.02143 0.02168 0.02175 0.02183 Eigenvalues --- 0.02193 0.02205 0.02211 0.02231 0.02240 Eigenvalues --- 0.02250 0.02270 0.02278 0.02293 0.02445 Eigenvalues --- 0.02513 0.02519 0.02735 0.02930 0.03915 Eigenvalues --- 0.04840 0.04926 0.05525 0.05620 0.05704 Eigenvalues --- 0.05772 0.05879 0.06355 0.06655 0.06909 Eigenvalues --- 0.07333 0.08132 0.08502 0.09314 0.12610 Eigenvalues --- 0.14395 0.15057 0.15643 0.15961 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16007 Eigenvalues --- 0.16025 0.16089 0.16240 0.16876 0.17215 Eigenvalues --- 0.17852 0.18904 0.20082 0.22029 0.22342 Eigenvalues --- 0.22733 0.23124 0.23363 0.23890 0.24186 Eigenvalues --- 0.24471 0.24688 0.24909 0.25000 0.25019 Eigenvalues --- 0.25234 0.25588 0.25853 0.26713 0.27517 Eigenvalues --- 0.28112 0.28783 0.29310 0.30380 0.31117 Eigenvalues --- 0.32132 0.33021 0.34174 0.34458 0.34484 Eigenvalues --- 0.34532 0.34590 0.34794 0.35110 0.35316 Eigenvalues --- 0.35401 0.35413 0.35444 0.35494 0.35540 Eigenvalues --- 0.35572 0.35629 0.35798 0.36016 0.36049 Eigenvalues --- 0.36565 0.41513 0.41822 0.42546 0.42735 Eigenvalues --- 0.43088 0.44651 0.45233 0.45720 0.46354 Eigenvalues --- 0.46734 0.47031 0.47610 0.47700 0.48037 Eigenvalues --- 0.48593 0.48853 0.49964 0.50623 0.52269 Eigenvalues --- 0.53519 0.54077 0.56372 0.56905 0.61665 Eigenvalues --- 0.63865 0.66508 1.26897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.67553361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34654 0.65346 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23395 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 0.00000 -0.00000 2.49994 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0.00000 -0.00000 0.00000 -0.00000 -3.14013 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 -0.00000 0.00000 3.13818 D101 -3.13666 -0.00000 -0.00000 -0.00000 -0.00000 -3.13667 D102 0.01225 -0.00000 -0.00001 -0.00000 -0.00001 0.01224 D103 0.00435 0.00000 -0.00000 -0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 -0.00001 -0.00000 -0.00001 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 -0.00000 0.00000 -0.00350 D108 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 -0.00000 0.00000 -0.00000 -3.14035 D111 3.13214 -0.00000 0.00000 0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13734 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00162 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.110442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709273 2.571365 2 9 0 -3.564334 -1.101377 1.742723 3 9 0 -7.000655 -1.092417 -1.427743 4 8 0 -0.861640 0.273331 -1.259786 5 7 0 -2.120096 2.033936 0.719864 6 7 0 1.546554 -1.026233 0.237135 7 7 0 -1.816556 2.732716 -0.393793 8 7 0 -3.499021 3.732982 0.722361 9 7 0 8.638071 0.955698 -1.671399 10 6 0 -1.551098 -0.214864 -0.139025 11 6 0 -0.886724 -1.567966 0.262913 12 6 0 -1.421553 0.801591 1.018294 13 6 0 -3.028170 -0.455073 -0.473507 14 6 0 -0.802803 -2.519053 -0.932061 15 6 0 0.476094 -1.389257 0.874511 16 6 0 -3.962145 -0.883084 0.470040 17 6 0 -3.505825 -0.255419 -1.770191 18 6 0 2.646859 -0.972233 1.061827 19 6 0 -5.298109 -1.104223 0.181642 20 6 0 -4.838132 -0.464453 -2.111030 21 6 0 -3.125342 2.640822 1.368299 22 6 0 2.399014 -1.310568 2.369017 23 6 0 -5.713731 -0.885734 -1.123069 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673262 3.739745 -0.348555 26 6 0 5.121319 -0.598910 1.252625 27 6 0 4.005409 -0.137009 -0.837294 28 6 0 6.329458 -0.207885 0.701070 29 6 0 5.208892 0.255658 -1.400057 30 6 0 6.380262 0.223335 -0.632140 31 6 0 7.625030 0.627057 -1.205559 32 1 0 -1.531941 -2.012257 1.027368 33 1 0 -0.362456 1.029546 1.164171 34 1 0 -1.834804 0.404886 1.945662 35 1 0 -0.143715 -2.105455 -1.696712 36 1 0 -1.792611 -2.678748 -1.367349 37 1 0 -0.405886 -3.486460 -0.613704 38 1 0 -1.052406 1.228926 -1.322059 39 1 0 -2.797165 0.066033 -2.525144 40 1 0 -5.986652 -1.434902 0.949970 41 1 0 -5.197081 -0.306515 -3.121713 42 1 0 -3.540226 2.262357 2.292245 43 1 0 3.081814 -1.342839 3.205991 44 1 0 -2.693199 4.502177 -1.115163 45 1 0 5.103097 -0.938013 2.283145 46 1 0 3.093010 -0.114415 -1.422602 47 1 0 7.237089 -0.236651 1.294417 48 1 0 5.248630 0.588982 -2.431679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432253 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603973 4.267252 6.291342 0.000000 5 N 5.065632 3.600313 6.181113 2.932995 0.000000 6 N 2.560129 5.328567 8.708099 3.119141 4.800207 7 N 5.924179 4.724373 6.524996 2.776758 1.349319 8 N 7.146098 4.941299 6.337892 4.780573 2.188195 9 N 9.347200 12.836919 15.774153 9.533077 11.073342 10 C 3.855035 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361181 2.389480 3.834542 12 C 3.663282 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417159 2.905839 14 C 3.915612 4.097600 6.379213 2.812165 5.019345 15 C 1.747908 4.142671 7.828810 3.018105 4.299113 16 C 5.222583 1.351158 3.588586 3.733996 3.458983 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646048 19 C 6.528531 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652271 21 C 5.946990 3.786419 6.064073 4.199547 1.341379 22 C 1.711330 5.999794 10.139860 5.129212 5.858991 23 C 7.487972 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627166 11.121977 5.182228 6.599860 25 C 7.065181 5.348264 6.575772 4.016011 2.087414 26 C 4.701655 8.713968 12.424580 6.547428 7.723588 27 C 4.970653 8.055279 11.063222 4.902555 6.682781 28 C 6.075740 9.988518 13.527977 7.469164 8.741915 29 C 6.288124 9.417436 12.283774 6.072178 7.833927 30 C 6.762371 10.309696 13.468969 7.269222 8.795583 31 C 8.187135 11.699646 14.728090 8.494212 10.032649 32 H 2.769452 2.339243 6.064694 3.302164 4.100264 33 H 3.272995 3.889419 7.435485 2.587782 2.072561 34 H 3.395222 2.302453 6.348843 3.352500 2.058586 35 H 4.378017 4.953637 6.936586 2.522883 5.184639 36 H 4.785772 3.911477 5.444613 3.097264 5.164600 37 H 3.825244 4.606209 7.062937 3.842025 5.932259 38 H 5.199046 4.597063 6.386037 0.976439 2.440790 39 H 6.456633 4.490666 4.496179 2.321715 3.855015 40 H 6.931663 2.570471 2.607492 5.836679 5.199619 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850908 3.408411 6.088299 4.873189 2.131038 43 H 2.446998 6.809607 11.099117 6.173006 6.681565 44 H 8.000527 6.350293 7.067629 4.610712 3.128576 45 H 4.433103 8.685799 12.660780 7.042570 7.965604 46 H 4.898828 7.437312 10.140936 3.976947 6.031753 47 H 6.776344 10.845251 14.520876 8.507258 9.645859 48 H 7.111679 9.897035 12.404837 6.229636 8.143602 6 7 8 9 10 6 N 0.000000 7 N 5.083137 0.000000 8 N 6.952942 2.253224 0.000000 9 N 7.606587 10.681260 12.678817 0.000000 10 C 3.224168 2.970455 4.485742 10.370031 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572227 2.424718 3.605066 10.414136 1.545752 13 C 4.664690 3.411211 4.380823 11.812129 1.533402 14 C 3.019107 5.375733 7.006757 10.087151 2.549144 15 C 1.297660 4.884210 6.485524 8.865571 2.552638 16 C 5.515478 4.292292 4.646097 12.912487 2.575000 17 C 5.490905 3.698250 4.703212 12.204539 2.546233 18 C 1.376119 5.980598 7.747653 6.861637 4.431534 19 C 6.845332 5.212910 5.189186 14.208946 3.864438 20 C 6.825958 4.722363 5.238300 13.557956 3.841314 21 C 6.045944 2.196891 1.322757 12.266103 3.592383 22 C 2.313537 6.461602 7.933202 7.770891 4.805645 23 C 7.387939 5.367774 5.444548 14.479840 4.329657 24 C 2.451807 6.695909 8.596752 5.392259 5.540076 25 C 6.392529 1.322913 1.352326 11.723783 4.116077 26 C 3.740691 7.870486 9.662129 4.830556 6.826810 27 C 2.826851 6.505943 8.586374 4.832318 5.600751 28 C 4.874536 8.729456 10.589140 3.508879 7.925211 29 C 4.211455 7.517001 9.613750 3.510406 6.892681 30 C 5.067721 8.575642 10.571307 2.591161 7.958747 31 C 6.462399 9.707539 11.709319 1.162439 9.276187 32 H 3.327738 4.961398 6.080313 10.932577 2.142769 33 H 2.954647 2.728085 4.164349 9.436917 2.158644 34 H 4.049784 3.300329 3.916926 11.093585 2.193285 35 H 2.785945 5.282414 7.155232 9.300057 2.825146 36 H 4.056501 5.498393 6.956221 11.049922 2.763663 37 H 3.254023 6.380948 7.966988 10.131369 3.498595 38 H 3.777754 1.925354 4.054118 9.700621 1.932044 39 H 5.262236 3.551824 4.948273 11.501522 2.706502 40 H 7.577884 6.046853 5.739960 15.048889 4.727424 41 H 7.568122 5.301549 5.829053 13.968107 4.711478 42 H 6.396376 3.225999 2.151504 12.873567 4.000540 43 H 3.357286 7.318649 8.674086 7.742364 5.824546 44 H 7.097009 2.102349 2.148838 11.886319 4.950528 45 H 4.104014 8.277793 9.912148 5.632104 7.118157 46 H 2.444926 5.767881 7.928316 5.652853 4.819273 47 H 5.841530 9.676553 11.460772 3.490059 8.904350 48 H 4.841163 7.659337 9.816013 3.492967 7.220716 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565947 3.638283 1.396210 3.623924 4.912811 18 C 3.671426 4.438504 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822605 20 C 4.739934 4.802973 2.440806 4.679234 6.165202 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569727 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935945 5.559447 7.037313 5.324592 3.581296 25 C 5.633597 3.473874 4.211659 6.558327 6.141742 26 C 6.165645 6.695184 8.331530 6.599623 4.727128 27 C 5.214505 5.811720 7.050159 5.366751 4.117581 28 C 7.356295 7.822905 9.434296 7.673185 5.973910 29 C 6.576290 7.078789 8.319424 6.637659 5.502616 30 C 7.537835 7.995413 9.434193 7.694613 6.303147 31 C 8.912042 9.317545 10.733013 9.000066 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541196 1.090941 2.740126 36 H 2.170765 4.235769 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731215 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632913 4.938598 40 H 5.147720 5.083965 3.426217 5.620472 6.463347 41 H 5.623712 5.711582 3.426257 5.385126 7.023322 42 H 5.082385 2.871508 3.911011 6.383690 5.610265 43 H 4.945876 5.446551 7.187402 5.796310 3.496818 44 H 6.481442 4.456799 5.009816 7.273568 6.979414 45 H 6.352647 6.870016 8.599410 6.907741 4.857677 46 H 4.559830 5.213283 6.203682 4.604375 3.708126 47 H 8.296549 8.725037 10.418676 8.649070 6.871381 48 H 7.039589 7.512580 8.569125 6.966246 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731625 4.287552 6.816626 4.489370 4.968110 22 C 6.652308 7.287901 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790309 1.469619 9.260200 9.158668 25 C 4.868457 4.321521 7.245385 5.534886 5.046609 26 C 9.121541 9.147842 2.509727 10.486507 10.512989 27 C 8.108494 7.569871 2.479904 9.408995 8.940797 28 C 10.316315 10.141113 3.778347 11.673626 11.519063 29 C 9.428781 8.737533 3.759335 10.712054 10.097858 30 C 10.459653 9.962885 4.270505 11.781723 11.336337 31 C 11.804693 11.180049 5.699207 13.112177 12.543592 32 H 2.737067 3.848250 4.306414 3.965325 4.814160 33 H 4.134940 4.488026 3.615739 5.466169 5.743749 34 H 2.891697 4.127454 4.771050 4.169372 5.121766 35 H 4.557347 3.838205 4.084242 5.576599 4.990201 36 H 3.362630 2.994980 5.340598 4.143309 3.838146 37 H 4.538617 4.624576 4.295113 5.499224 5.569499 38 H 4.017311 2.902303 4.920628 5.072543 4.221579 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659542 4.779514 7.089183 4.344958 5.339371 43 H 7.570612 8.327176 2.219003 8.912168 9.579553 44 H 5.755357 4.870744 7.951394 6.316564 5.500901 45 H 9.244943 9.539863 2.743336 10.612682 10.879387 46 H 7.344940 6.609487 2.665950 8.600243 7.968656 47 H 11.248124 11.171498 4.654609 12.614362 12.548304 48 H 9.768589 8.819924 4.627223 10.996822 10.146690 21 22 23 24 25 21 C 0.000000 22 C 6.865379 0.000000 23 C 5.034211 8.842612 0.000000 24 C 7.809766 2.537811 9.794824 0.000000 25 C 2.087964 7.656294 5.589221 7.938352 0.000000 26 C 8.860963 3.027165 11.096148 1.402481 9.063289 27 C 7.964207 3.773351 9.752125 1.402074 7.737747 28 C 9.897149 4.409801 12.199400 2.423938 9.886074 29 C 9.100124 4.955238 10.985590 2.424430 8.681755 30 C 10.010120 5.216334 12.154658 2.801100 9.716576 31 C 11.236124 6.621421 13.424526 4.229821 10.792502 32 H 4.930143 4.212457 4.835370 5.685515 6.023396 33 H 3.204905 3.814906 6.126656 4.638946 3.869540 34 H 2.645420 4.587726 5.111643 6.034176 4.133730 35 H 6.388391 4.860809 5.730782 4.884354 6.510184 36 H 6.128439 5.779452 4.318536 6.387746 6.558242 37 H 6.990520 4.636657 5.932659 5.352263 7.578215 38 H 3.678116 5.655562 5.122435 5.609572 3.143103 39 H 4.679331 7.269671 3.373134 7.411561 4.271891 40 H 4.997362 8.505795 2.161842 9.976022 6.280262 41 H 5.756658 9.426394 2.144062 9.831602 5.516547 42 H 1.081221 6.931541 5.128252 8.198133 3.147717 43 H 7.601017 1.080641 9.813833 2.947279 8.460990 44 H 3.133524 8.476919 6.176833 8.503696 1.081383 45 H 9.019546 2.730977 11.340582 2.164020 9.448758 46 H 7.351759 4.035936 8.845526 2.145650 7.018406 47 H 10.754779 5.070998 13.190500 3.407457 10.803987 48 H 9.421958 5.897057 11.138250 3.408125 8.776280 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387776 33 H 5.721144 4.944184 6.821100 6.181754 7.024312 34 H 7.062263 6.492040 8.281284 7.799343 8.611930 35 H 6.220036 4.672110 7.159057 5.857751 7.008484 36 H 7.680653 6.352829 8.737936 7.591630 8.703935 37 H 6.509311 5.543315 7.605429 6.793196 7.733998 38 H 6.934326 5.261395 7.787772 6.336970 7.532049 39 H 8.798641 7.011781 9.683942 8.086948 9.371946 40 H 11.143496 10.233285 12.379583 11.563771 12.577495 41 H 11.211143 9.483308 12.144320 10.562406 11.853843 42 H 9.180960 8.513963 10.297795 9.706028 10.541618 43 H 2.920385 4.319168 4.255578 5.319335 5.297539 44 H 9.627783 8.152951 10.338845 8.975362 10.043381 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341316 3.261744 0.000000 34 H 9.973365 2.603377 1.780094 0.000000 35 H 8.249924 3.058834 4.249791 4.735872 0.000000 36 H 9.982309 2.499366 4.712258 4.526215 1.776515 37 H 9.042507 2.476770 4.853559 4.871831 1.774490 38 H 8.699064 4.031753 2.587880 3.459652 3.476231 39 H 10.520371 4.305859 4.524070 4.585746 3.527387 40 H 13.934700 4.492636 6.144181 4.649093 6.449378 41 H 12.998067 5.792899 6.597534 6.122850 5.550074 42 H 11.814049 4.889319 3.590347 2.545345 6.820985 43 H 6.631974 5.145994 4.654056 5.368063 5.917949 44 H 11.022276 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837741 5.915713 7.074725 6.688139 46 H 4.597401 5.567254 4.465454 5.991512 3.809955 47 H 2.673270 8.950976 7.705407 9.117835 8.180192 48 H 2.674341 8.044103 6.678961 8.328868 6.072689 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143793 4.689565 2.417420 0.000000 40 H 4.950464 6.148082 6.050196 4.949954 0.000000 41 H 4.505075 6.273572 4.772281 2.500857 4.298288 42 H 6.392284 7.163624 4.507817 5.346327 4.632108 43 H 6.816166 5.599039 6.648985 8.330260 9.345329 44 H 7.241570 8.324757 3.667312 4.655989 7.096515 45 H 7.994188 6.725712 7.455424 9.302789 11.180643 46 H 5.517984 4.926182 4.358801 5.995191 9.476974 47 H 9.725447 8.521575 8.815304 10.740899 13.282385 48 H 7.835173 7.203319 6.429918 8.063314 11.906436 41 42 43 44 45 41 H 0.000000 42 H 6.217331 0.000000 43 H 10.471577 7.594984 0.000000 44 H 5.780933 4.164694 9.283715 0.000000 45 H 11.649247 9.216804 2.258565 10.095860 0.000000 46 H 8.464602 7.965484 4.788844 7.408620 4.295500 47 H 13.195290 11.108159 4.705749 11.263800 2.454264 48 H 10.506710 10.117293 6.341164 8.950919 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320296208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2047 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2310 1076. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000513 -0.000002361 -0.000001572 2 9 0.000000328 -0.000001736 -0.000000394 3 9 -0.000000210 0.000000979 0.000000249 4 8 -0.000000213 0.000001100 0.000000447 5 7 0.000000099 -0.000000826 0.000002260 6 7 0.000000238 -0.000000141 -0.000001144 7 7 -0.000000204 0.000000219 0.000002822 8 7 -0.000000041 -0.000000798 0.000003935 9 7 -0.000000271 0.000001884 -0.000000499 10 6 -0.000000030 0.000000054 0.000000133 11 6 0.000000066 -0.000000276 -0.000001192 12 6 0.000000105 -0.000000963 0.000001034 13 6 -0.000000107 0.000000285 0.000000151 14 6 -0.000000048 0.000000773 -0.000002088 15 6 0.000000176 -0.000000794 -0.000001190 16 6 0.000000130 -0.000000625 0.000000009 17 6 -0.000000275 0.000001435 0.000000443 18 6 0.000000146 -0.000000924 -0.000001217 19 6 0.000000145 -0.000000402 0.000000023 20 6 -0.000000317 0.000001699 0.000000454 21 6 0.000000130 -0.000001364 0.000002997 22 6 0.000000473 -0.000002000 -0.000001549 23 6 -0.000000169 0.000000772 0.000000153 24 6 0.000000087 -0.000000304 -0.000001072 25 6 -0.000000246 0.000000244 0.000004024 26 6 0.000000229 -0.000000955 -0.000001309 27 6 -0.000000149 0.000000914 -0.000000695 28 6 0.000000131 -0.000000407 -0.000001109 29 6 -0.000000271 0.000001479 -0.000000564 30 6 -0.000000097 0.000000828 -0.000000775 31 6 -0.000000271 0.000001367 -0.000000594 32 1 0.000000246 -0.000001013 -0.000001489 33 1 0.000000159 -0.000001089 0.000001078 34 1 0.000000303 -0.000001878 0.000000755 35 1 -0.000000184 0.000001524 -0.000001805 36 1 -0.000000115 0.000001156 -0.000002042 37 1 0.000000041 0.000000522 -0.000002999 38 1 -0.000000259 0.000001144 0.000001373 39 1 -0.000000419 0.000002146 0.000000610 40 1 0.000000198 -0.000001133 -0.000000231 41 1 -0.000000511 0.000002591 0.000000660 42 1 0.000000272 -0.000002253 0.000002737 43 1 0.000000555 -0.000002786 -0.000001670 44 1 -0.000000362 0.000000854 0.000004614 45 1 0.000000418 -0.000001871 -0.000001637 46 1 -0.000000222 0.000001404 -0.000000527 47 1 0.000000225 -0.000000890 -0.000001342 48 1 -0.000000424 0.000002414 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004614 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000020 Search for a local minimum. Step number 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= -6.82D-12 DEPred=-3.11D-11 R= 2.19D-01 Trust test= 2.19D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00104 0.00200 0.00295 0.00351 0.00552 Eigenvalues --- 0.00583 0.00984 0.01243 0.01437 0.01504 Eigenvalues --- 0.01808 0.01874 0.01931 0.02059 0.02075 Eigenvalues --- 0.02135 0.02139 0.02151 0.02175 0.02183 Eigenvalues --- 0.02190 0.02201 0.02211 0.02224 0.02240 Eigenvalues --- 0.02252 0.02268 0.02277 0.02292 0.02445 Eigenvalues --- 0.02506 0.02519 0.02736 0.02935 0.03883 Eigenvalues --- 0.04663 0.04912 0.05511 0.05613 0.05704 Eigenvalues --- 0.05761 0.05865 0.06301 0.06662 0.06859 Eigenvalues --- 0.07202 0.07953 0.08483 0.09276 0.12195 Eigenvalues --- 0.13499 0.14897 0.15697 0.15963 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16007 Eigenvalues --- 0.16028 0.16090 0.16241 0.16855 0.17230 Eigenvalues --- 0.17790 0.18811 0.19876 0.22026 0.22354 Eigenvalues --- 0.22679 0.23062 0.23368 0.23761 0.24181 Eigenvalues --- 0.24464 0.24687 0.24915 0.24974 0.25018 Eigenvalues --- 0.25246 0.25585 0.25851 0.26740 0.27552 Eigenvalues --- 0.28102 0.28737 0.29300 0.30295 0.30997 Eigenvalues --- 0.32194 0.32963 0.34222 0.34459 0.34480 Eigenvalues --- 0.34544 0.34581 0.34796 0.35043 0.35236 Eigenvalues --- 0.35391 0.35403 0.35414 0.35483 0.35542 Eigenvalues --- 0.35575 0.35632 0.35802 0.35991 0.36006 Eigenvalues --- 0.36540 0.41399 0.41738 0.42427 0.42673 Eigenvalues --- 0.43089 0.44723 0.45094 0.45789 0.46316 Eigenvalues --- 0.46738 0.47121 0.47613 0.47688 0.47860 Eigenvalues --- 0.48572 0.48876 0.50000 0.50667 0.52155 Eigenvalues --- 0.53509 0.53982 0.56155 0.56952 0.61551 Eigenvalues --- 0.63886 0.66593 1.26410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.10855856D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76227 0.23773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 0.00000 -0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 -0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 -0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 -0.00000 0.00000 0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 0.00000 -0.00000 0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93211 0.00000 -0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 -0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 -0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 0.00000 -0.00000 0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 -0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 -0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 0.00000 1.98246 A37 2.10991 -0.00000 -0.00000 0.00000 0.00000 2.10991 A38 2.19054 0.00000 -0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 -0.00000 -0.00000 0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 -0.00000 0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 -0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20659 -0.00000 -0.00000 0.00000 -0.00000 2.20658 A48 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 -0.00000 0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00162 -0.00000 0.00000 -0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D124 -0.00095 0.00000 -0.00000 0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.412925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709277 2.571365 2 9 0 -3.564332 -1.101375 1.742725 3 9 0 -7.000657 -1.092417 -1.427738 4 8 0 -0.861640 0.273327 -1.259789 5 7 0 -2.120093 2.033936 0.719859 6 7 0 1.546553 -1.026235 0.237136 7 7 0 -1.816553 2.732714 -0.393799 8 7 0 -3.499015 3.732985 0.722354 9 7 0 8.638068 0.955708 -1.671395 10 6 0 -1.551097 -0.214866 -0.139026 11 6 0 -0.886724 -1.567968 0.262914 12 6 0 -1.421551 0.801591 1.018291 13 6 0 -3.028170 -0.455074 -0.473507 14 6 0 -0.802805 -2.519056 -0.932058 15 6 0 0.476093 -1.389259 0.874512 16 6 0 -3.962144 -0.883083 0.470042 17 6 0 -3.505826 -0.255422 -1.770190 18 6 0 2.646858 -0.972234 1.061828 19 6 0 -5.298109 -1.104222 0.181645 20 6 0 -4.838134 -0.464455 -2.111028 21 6 0 -3.125337 2.640825 1.368294 22 6 0 2.399014 -1.310570 2.369017 23 6 0 -5.713732 -0.885735 -1.123066 24 6 0 3.941205 -0.567679 0.495453 25 6 0 -2.673256 3.739745 -0.348562 26 6 0 5.121320 -0.598924 1.252622 27 6 0 4.005405 -0.136994 -0.837289 28 6 0 6.329459 -0.207895 0.701068 29 6 0 5.208887 0.255675 -1.400050 30 6 0 6.380260 0.223340 -0.632138 31 6 0 7.625027 0.627065 -1.205555 32 1 0 -1.531942 -2.012256 1.027369 33 1 0 -0.362454 1.029545 1.164167 34 1 0 -1.834802 0.404888 1.945660 35 1 0 -0.143715 -2.105461 -1.696709 36 1 0 -1.792613 -2.678750 -1.367347 37 1 0 -0.405890 -3.486463 -0.613700 38 1 0 -1.052404 1.228923 -1.322063 39 1 0 -2.797167 0.066028 -2.525145 40 1 0 -5.986651 -1.434899 0.949974 41 1 0 -5.197084 -0.306519 -3.121711 42 1 0 -3.540221 2.262362 2.292240 43 1 0 3.081813 -1.342838 3.205992 44 1 0 -2.693192 4.502176 -1.115172 45 1 0 5.103100 -0.938040 2.283137 46 1 0 3.093004 -0.114391 -1.422593 47 1 0 7.237091 -0.236672 1.294411 48 1 0 5.248624 0.589011 -2.431669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603975 4.267252 6.291343 0.000000 5 N 5.065635 3.600313 6.181113 2.932995 0.000000 6 N 2.560129 5.328564 8.708099 3.119140 4.800205 7 N 5.924181 4.724373 6.524997 2.776758 1.349319 8 N 7.146101 4.941301 6.337893 4.780573 2.188195 9 N 9.347200 12.836915 15.774153 9.533074 11.073333 10 C 3.855037 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663284 2.955943 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905839 14 C 3.915610 4.097600 6.379214 2.812165 5.019345 15 C 1.747908 4.142669 7.828809 3.018106 4.299112 16 C 5.222583 1.351158 3.588586 3.733996 3.458983 17 C 6.249031 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249735 9.964282 4.387583 5.646046 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132970 4.652272 21 C 5.946993 3.786420 6.064074 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129212 5.858990 23 C 7.487971 3.588757 1.338551 4.990483 4.983482 24 C 3.976784 7.627163 11.121976 5.182227 6.599856 25 C 7.065183 5.348265 6.575774 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547430 7.723591 27 C 4.970653 8.055273 11.063221 4.902550 6.682767 28 C 6.075740 9.988516 13.527977 7.469165 8.741916 29 C 6.288124 9.417431 12.283773 6.072173 7.833912 30 C 6.762371 10.309693 13.468969 7.269220 8.795576 31 C 8.187134 11.699642 14.728089 8.494209 10.032641 32 H 2.769452 2.339241 6.064692 3.302164 4.100263 33 H 3.272998 3.889418 7.435485 2.587782 2.072561 34 H 3.395224 2.302452 6.348842 3.352500 2.058586 35 H 4.378016 4.953637 6.936588 2.522884 5.184639 36 H 4.785771 3.911477 5.444614 3.097263 5.164600 37 H 3.825242 4.606208 7.062936 3.842026 5.932258 38 H 5.199048 4.597063 6.386039 0.976439 2.440789 39 H 6.456634 4.490666 4.496179 2.321715 3.855015 40 H 6.931661 2.570471 2.607492 5.836680 5.199619 41 H 8.349399 5.192342 2.596162 4.753846 5.450070 42 H 5.850911 3.408412 6.088300 4.873189 2.131038 43 H 2.446998 6.809604 11.099116 6.173007 6.681564 44 H 8.000530 6.350294 7.067631 4.610712 3.128576 45 H 4.433103 8.685799 12.660780 7.042574 7.965613 46 H 4.898828 7.437305 10.140934 3.976938 6.031732 47 H 6.776344 10.845250 14.520877 8.507260 9.645863 48 H 7.111679 9.897028 12.404836 6.229629 8.143582 6 7 8 9 10 6 N 0.000000 7 N 5.083135 0.000000 8 N 6.952939 2.253224 0.000000 9 N 7.606587 10.681250 12.678804 0.000000 10 C 3.224168 2.970455 4.485742 10.370028 0.000000 11 C 2.492986 4.448788 5.927499 10.041522 1.560074 12 C 3.572225 2.424718 3.605066 10.414129 1.545752 13 C 4.664690 3.411211 4.380824 11.812127 1.533402 14 C 3.019108 5.375732 7.006757 10.087154 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515477 4.292292 4.646099 12.912484 2.575000 17 C 5.490906 3.698250 4.703213 12.204538 2.546234 18 C 1.376119 5.980596 7.747651 6.861637 4.431533 19 C 6.845331 5.212911 5.189188 14.208944 3.864437 20 C 6.825958 4.722364 5.238301 13.557955 3.841314 21 C 6.045941 2.196891 1.322757 12.266092 3.592383 22 C 2.313537 6.461602 7.933201 7.770891 4.805645 23 C 7.387938 5.367775 5.444549 14.479839 4.329657 24 C 2.451807 6.695904 8.596747 5.392259 5.540075 25 C 6.392526 1.322913 1.352326 11.723771 4.116077 26 C 3.740691 7.870489 9.662132 4.830556 6.826811 27 C 2.826851 6.505928 8.586358 4.832318 5.600746 28 C 4.874535 8.729457 10.589140 3.508878 7.925211 29 C 4.211456 7.516986 9.613732 3.510407 6.892676 30 C 5.067721 8.575634 10.571297 2.591161 7.958744 31 C 6.462399 9.707530 11.709308 1.162439 9.276184 32 H 3.327738 4.961397 6.080313 10.932577 2.142769 33 H 2.954645 2.728085 4.164349 9.436909 2.158644 34 H 4.049782 3.300329 3.916926 11.093579 2.193285 35 H 2.785946 5.282414 7.155232 9.300060 2.825146 36 H 4.056501 5.498392 6.956221 11.049925 2.763662 37 H 3.254025 6.380948 7.966988 10.131376 3.498595 38 H 3.777753 1.925353 4.054118 9.700615 1.932045 39 H 5.262236 3.551824 4.948274 11.501522 2.706502 40 H 7.577883 6.046854 5.739962 15.048886 4.727424 41 H 7.568123 5.301550 5.829054 13.968108 4.711478 42 H 6.396374 3.225999 2.151504 12.873557 4.000541 43 H 3.357286 7.318648 8.674084 7.742363 5.824545 44 H 7.097006 2.102349 2.148838 11.886306 4.950527 45 H 4.104013 8.277802 9.912159 5.632105 7.118160 46 H 2.444927 5.767857 7.928292 5.652853 4.819265 47 H 5.841529 9.676558 11.460777 3.490059 8.904352 48 H 4.841163 7.659314 9.815988 3.492967 7.220709 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824097 4.485283 17 C 3.565947 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438503 5.901750 4.274157 2.218382 19 C 4.436437 4.399977 2.450151 4.842504 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569726 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935945 5.559443 7.037312 5.324593 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165645 6.695186 8.331531 6.599621 4.727128 27 C 5.214505 5.811710 7.050156 5.366758 4.117581 28 C 7.356295 7.822905 9.434296 7.673184 5.973910 29 C 6.576291 7.078779 8.319421 6.637665 5.502616 30 C 7.537835 7.995408 9.434191 7.694616 6.303147 31 C 8.912042 9.317539 10.733011 9.000069 7.713592 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871508 3.911012 6.383691 5.610265 43 H 4.945876 5.446550 7.187401 5.796310 3.496818 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352646 6.870023 8.599412 6.907735 4.857676 46 H 4.559831 5.213266 6.203676 4.604386 3.708127 47 H 8.296548 8.725040 10.418677 8.649068 6.871381 48 H 7.039590 7.512566 8.569121 6.966255 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287552 6.816624 4.489371 4.968111 22 C 6.652307 7.287901 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909681 7.790309 1.469619 9.260198 9.158668 25 C 4.868458 4.321523 7.245382 5.534888 5.046611 26 C 9.121541 9.147844 2.509726 10.486507 10.512990 27 C 8.108490 7.569869 2.479903 9.408992 8.940796 28 C 10.316314 10.141114 3.778347 11.673625 11.519064 29 C 9.428777 8.737531 3.759335 10.712051 10.097857 30 C 10.459651 9.962885 4.270504 11.781721 11.336337 31 C 11.804691 11.180049 5.699206 13.112174 12.543591 32 H 2.737066 3.848249 4.306414 3.965323 4.814159 33 H 4.134940 4.488026 3.615737 5.466168 5.743749 34 H 2.891696 4.127454 4.771048 4.169371 5.121765 35 H 4.557348 3.838207 4.084242 5.576600 4.990203 36 H 3.362631 2.994980 5.340598 4.143310 3.838146 37 H 4.538616 4.624576 4.295115 5.499223 5.569499 38 H 4.017312 2.902305 4.920627 5.072544 4.221581 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659542 4.779515 7.089180 4.344959 5.339371 43 H 7.570610 8.327176 2.219003 8.912166 9.579552 44 H 5.755358 4.870745 7.951392 6.316566 5.500902 45 H 9.244944 9.539865 2.743335 10.612682 10.879389 46 H 7.344935 6.609483 2.665950 8.600239 7.968653 47 H 11.248125 11.171500 4.654609 12.614362 12.548305 48 H 9.768584 8.819921 4.627223 10.996818 10.146688 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034212 8.842611 0.000000 24 C 7.809761 2.537811 9.794824 0.000000 25 C 2.087964 7.656294 5.589223 7.938347 0.000000 26 C 8.860966 3.027166 11.096149 1.402481 9.063292 27 C 7.964192 3.773350 9.752123 1.402074 7.737731 28 C 9.897149 4.409801 12.199401 2.423938 9.886074 29 C 9.100108 4.955238 10.985588 2.424430 8.681737 30 C 10.010112 5.216333 12.154658 2.801100 9.716567 31 C 11.236114 6.621421 13.424525 4.229821 10.792491 32 H 4.930143 4.212457 4.835369 5.685515 6.023396 33 H 3.204905 3.814905 6.126656 4.638942 3.869540 34 H 2.645420 4.587725 5.111642 6.034173 4.133730 35 H 6.388391 4.860808 5.730784 4.884355 6.510185 36 H 6.128440 5.779452 4.318536 6.387747 6.558242 37 H 6.990520 4.636658 5.932658 5.352267 7.578215 38 H 3.678116 5.655562 5.122436 5.609570 3.143103 39 H 4.679331 7.269672 3.373134 7.411562 4.271892 40 H 4.997363 8.505793 2.161842 9.976021 6.280264 41 H 5.756659 9.426394 2.144062 9.831602 5.516549 42 H 1.081222 6.931540 5.128253 8.198128 3.147717 43 H 7.601015 1.080641 9.813832 2.947278 8.460989 44 H 3.133524 8.476918 6.176836 8.503691 1.081383 45 H 9.019556 2.730977 11.340582 2.164020 9.448768 46 H 7.351737 4.035935 8.845524 2.145650 7.018380 47 H 10.754783 5.070999 13.190500 3.407457 10.803992 48 H 9.421936 5.897056 11.138248 3.408125 8.776254 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387777 33 H 5.721146 4.944171 6.821100 6.181741 7.024305 34 H 7.062264 6.492030 8.281284 7.799333 8.611924 35 H 6.220033 4.672116 7.159055 5.857757 7.008486 36 H 7.680650 6.352834 8.737935 7.591635 8.703937 37 H 6.509308 5.543326 7.605428 6.793207 7.734003 38 H 6.934328 5.261385 7.787773 6.336960 7.532044 39 H 8.798643 7.011780 9.683944 8.086946 9.371946 40 H 11.143495 10.233282 12.379582 11.563768 12.577493 41 H 11.211144 9.483308 12.144321 10.562405 11.853844 42 H 9.180962 8.513949 10.297795 9.706013 10.541610 43 H 2.920386 4.319167 4.255578 5.319334 5.297538 44 H 9.627786 8.152933 10.338845 8.975343 10.043370 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341309 3.261744 0.000000 34 H 9.973359 2.603376 1.780094 0.000000 35 H 8.249927 3.058834 4.249791 4.735872 0.000000 36 H 9.982311 2.499366 4.712258 4.526215 1.776515 37 H 9.042513 2.476770 4.853558 4.871830 1.774490 38 H 8.699059 4.031753 2.587880 3.459652 3.476232 39 H 10.520371 4.305858 4.524070 4.585746 3.527389 40 H 13.934697 4.492634 6.144181 4.649092 6.449379 41 H 12.998068 5.792898 6.597535 6.122850 5.550077 42 H 11.814040 4.889319 3.590347 2.545345 6.820986 43 H 6.631973 5.145994 4.654055 5.368062 5.917948 44 H 11.022264 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837739 5.915721 7.074732 6.688133 46 H 4.597401 5.567256 4.465434 5.991498 3.809967 47 H 2.673269 8.950975 7.705411 9.117838 8.180188 48 H 2.674341 8.044104 6.678944 8.328855 6.072698 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143793 4.689565 2.417421 0.000000 40 H 4.950464 6.148080 6.050197 4.949954 0.000000 41 H 4.505075 6.273572 4.772283 2.500857 4.298288 42 H 6.392285 7.163624 4.507817 5.346327 4.632109 43 H 6.816166 5.599040 6.648984 8.330260 9.345327 44 H 7.241570 8.324757 3.667312 4.655990 7.096517 45 H 7.994183 6.725704 7.455429 9.302792 11.180643 46 H 5.517993 4.926199 4.358785 5.995188 9.476969 47 H 9.725444 8.521572 8.815307 10.740901 13.282385 48 H 7.835181 7.203334 6.429904 8.063311 11.906432 41 42 43 44 45 41 H 0.000000 42 H 6.217332 0.000000 43 H 10.471577 7.594982 0.000000 44 H 5.780935 4.164694 9.283714 0.000000 45 H 11.649248 9.216813 2.258567 10.095871 0.000000 46 H 8.464601 7.965464 4.788842 7.408594 4.295500 47 H 13.195292 11.108163 4.705750 11.263805 2.454264 48 H 10.506709 10.117273 6.341162 8.950892 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321813011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2267 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000471 -0.000002216 -0.000001506 2 9 0.000000290 -0.000001744 -0.000000375 3 9 -0.000000200 0.000000978 0.000000247 4 8 -0.000000233 0.000001041 0.000000442 5 7 0.000000180 -0.000000845 0.000002158 6 7 0.000000291 -0.000000117 -0.000001066 7 7 -0.000000169 0.000000332 0.000003029 8 7 0.000000106 -0.000000620 0.000003933 9 7 -0.000000322 0.000001851 -0.000000480 10 6 0.000000017 0.000000069 0.000000171 11 6 0.000000091 -0.000000331 -0.000001237 12 6 0.000000091 -0.000000919 0.000001042 13 6 -0.000000050 0.000000279 0.000000115 14 6 -0.000000057 0.000000776 -0.000002081 15 6 0.000000147 -0.000000858 -0.000001246 16 6 0.000000133 -0.000000640 0.000000088 17 6 -0.000000317 0.000001448 0.000000381 18 6 0.000000188 -0.000000803 -0.000001178 19 6 0.000000070 -0.000000408 -0.000000044 20 6 -0.000000327 0.000001693 0.000000472 21 6 0.000000066 -0.000001445 0.000002939 22 6 0.000000517 -0.000002116 -0.000001688 23 6 -0.000000113 0.000000781 0.000000177 24 6 0.000000041 -0.000000312 -0.000001065 25 6 -0.000000413 0.000000088 0.000003917 26 6 0.000000109 -0.000000931 -0.000001356 27 6 -0.000000151 0.000000857 -0.000000599 28 6 0.000000091 -0.000000450 -0.000000924 29 6 -0.000000463 0.000001441 -0.000000661 30 6 -0.000000201 0.000000791 -0.000000729 31 6 0.000000066 0.000001492 -0.000000747 32 1 0.000000253 -0.000001020 -0.000001476 33 1 0.000000168 -0.000001098 0.000001078 34 1 0.000000299 -0.000001876 0.000000769 35 1 -0.000000177 0.000001529 -0.000001819 36 1 -0.000000126 0.000001147 -0.000002054 37 1 0.000000048 0.000000521 -0.000003008 38 1 -0.000000282 0.000001144 0.000001375 39 1 -0.000000407 0.000002163 0.000000604 40 1 0.000000211 -0.000001135 -0.000000224 41 1 -0.000000499 0.000002593 0.000000676 42 1 0.000000249 -0.000002271 0.000002786 43 1 0.000000554 -0.000002813 -0.000001674 44 1 -0.000000365 0.000000863 0.000004628 45 1 0.000000434 -0.000001844 -0.000001619 46 1 -0.000000186 0.000001391 -0.000000545 47 1 0.000000268 -0.000000858 -0.000001325 48 1 -0.000000390 0.000002401 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004628 RMS 0.000001253 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 0.000000048 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= 1.14D-11 DEPred=-2.41D-12 R=-4.71D+00 Trust test=-4.71D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00059 0.00172 0.00310 0.00363 0.00563 Eigenvalues --- 0.00616 0.00987 0.01251 0.01476 0.01505 Eigenvalues --- 0.01810 0.01886 0.01965 0.02061 0.02075 Eigenvalues --- 0.02136 0.02142 0.02166 0.02175 0.02183 Eigenvalues --- 0.02191 0.02204 0.02211 0.02229 0.02240 Eigenvalues --- 0.02251 0.02270 0.02277 0.02291 0.02463 Eigenvalues --- 0.02504 0.02520 0.02710 0.02926 0.03912 Eigenvalues --- 0.04822 0.04924 0.05523 0.05621 0.05701 Eigenvalues --- 0.05792 0.05870 0.06384 0.06643 0.06918 Eigenvalues --- 0.07357 0.08100 0.08507 0.09319 0.12601 Eigenvalues --- 0.14301 0.15024 0.15727 0.15961 0.15999 Eigenvalues --- 0.16001 0.16001 0.16005 0.16007 0.16011 Eigenvalues --- 0.16030 0.16084 0.16261 0.16884 0.17208 Eigenvalues --- 0.17855 0.18898 0.20058 0.22024 0.22374 Eigenvalues --- 0.22725 0.23174 0.23391 0.23930 0.24183 Eigenvalues --- 0.24544 0.24687 0.24932 0.24994 0.25019 Eigenvalues --- 0.25313 0.25589 0.25854 0.26798 0.27502 Eigenvalues --- 0.28235 0.28770 0.29363 0.30447 0.31216 Eigenvalues --- 0.32319 0.33038 0.34271 0.34463 0.34486 Eigenvalues --- 0.34541 0.34584 0.34796 0.35106 0.35355 Eigenvalues --- 0.35403 0.35417 0.35441 0.35509 0.35555 Eigenvalues --- 0.35610 0.35642 0.35804 0.35959 0.36046 Eigenvalues --- 0.36546 0.41440 0.41709 0.42537 0.42837 Eigenvalues --- 0.43104 0.44814 0.45122 0.45814 0.46355 Eigenvalues --- 0.46757 0.47404 0.47651 0.47671 0.48053 Eigenvalues --- 0.48553 0.48908 0.50046 0.50614 0.52314 Eigenvalues --- 0.53581 0.54041 0.56510 0.56990 0.61787 Eigenvalues --- 0.64186 0.66652 1.27004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.31401860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27803 0.72197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 0.00000 -0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 -0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 -0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 -0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 -0.00000 0.00000 -0.00000 2.62036 R35 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 -0.00000 0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 0.00000 2.05041 R45 2.61798 0.00000 -0.00000 0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 -0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 -0.00000 0.00000 0.00000 2.64754 R50 2.05010 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.616150D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709274 2.571365 2 9 0 -3.564333 -1.101378 1.742724 3 9 0 -7.000657 -1.092417 -1.427739 4 8 0 -0.861640 0.273329 -1.259788 5 7 0 -2.120095 2.033936 0.719862 6 7 0 1.546554 -1.026234 0.237135 7 7 0 -1.816554 2.732715 -0.393795 8 7 0 -3.499017 3.732984 0.722359 9 7 0 8.638070 0.955702 -1.671397 10 6 0 -1.551098 -0.214865 -0.139026 11 6 0 -0.886724 -1.567967 0.262912 12 6 0 -1.421552 0.801591 1.018292 13 6 0 -3.028170 -0.455074 -0.473507 14 6 0 -0.802804 -2.519054 -0.932061 15 6 0 0.476093 -1.389258 0.874511 16 6 0 -3.962144 -0.883084 0.470041 17 6 0 -3.505826 -0.255420 -1.770190 18 6 0 2.646859 -0.972233 1.061827 19 6 0 -5.298109 -1.104223 0.181644 20 6 0 -4.838134 -0.464453 -2.111028 21 6 0 -3.125339 2.640824 1.368297 22 6 0 2.399014 -1.310569 2.369016 23 6 0 -5.713732 -0.885734 -1.123067 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673259 3.739746 -0.348557 26 6 0 5.121319 -0.598914 1.252625 27 6 0 4.005408 -0.137005 -0.837293 28 6 0 6.329458 -0.207887 0.701070 29 6 0 5.208891 0.255662 -1.400054 30 6 0 6.380261 0.223337 -0.632139 31 6 0 7.625029 0.627060 -1.205557 32 1 0 -1.531941 -2.012257 1.027367 33 1 0 -0.362455 1.029545 1.164169 34 1 0 -1.834803 0.404887 1.945661 35 1 0 -0.143715 -2.105456 -1.696712 36 1 0 -1.792612 -2.678748 -1.367350 37 1 0 -0.405887 -3.486461 -0.613704 38 1 0 -1.052406 1.228925 -1.322061 39 1 0 -2.797167 0.066032 -2.525144 40 1 0 -5.986651 -1.434902 0.949972 41 1 0 -5.197084 -0.306515 -3.121711 42 1 0 -3.540223 2.262359 2.292243 43 1 0 3.081813 -1.342839 3.205991 44 1 0 -2.693195 4.502177 -1.115166 45 1 0 5.103097 -0.938020 2.283143 46 1 0 3.093008 -0.114409 -1.422600 47 1 0 7.237089 -0.236656 1.294417 48 1 0 5.248629 0.588990 -2.431676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603974 4.267252 6.291343 0.000000 5 N 5.065632 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328565 8.708099 3.119141 4.800206 7 N 5.924179 4.724374 6.524998 2.776758 1.349319 8 N 7.146098 4.941302 6.337893 4.780572 2.188195 9 N 9.347200 12.836917 15.774154 9.533077 11.073338 10 C 3.855036 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663282 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915611 4.097600 6.379214 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018106 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249736 9.964283 4.387584 5.646046 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946991 3.786421 6.064074 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129212 5.858990 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627164 11.121977 5.182229 6.599858 25 C 7.065181 5.348265 6.575774 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547429 7.723588 27 C 4.970653 8.055276 11.063223 4.902554 6.682776 28 C 6.075740 9.988516 13.527977 7.469165 8.741914 29 C 6.288124 9.417434 12.283775 6.072177 7.833922 30 C 6.762371 10.309694 13.468970 7.269222 8.795580 31 C 8.187135 11.699644 14.728091 8.494212 10.032646 32 H 2.769452 2.339242 6.064693 3.302164 4.100264 33 H 3.272995 3.889419 7.435485 2.587782 2.072561 34 H 3.395222 2.302453 6.348842 3.352500 2.058586 35 H 4.378017 4.953637 6.936588 2.522883 5.184639 36 H 4.785772 3.911477 5.444614 3.097263 5.164600 37 H 3.825244 4.606208 7.062937 3.842025 5.932258 38 H 5.199047 4.597064 6.386038 0.976439 2.440789 39 H 6.456633 4.490666 4.496179 2.321715 3.855015 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753846 5.450070 42 H 5.850909 3.408413 6.088299 4.873189 2.131038 43 H 2.446998 6.809604 11.099116 6.173007 6.681563 44 H 8.000527 6.350295 7.067631 4.610712 3.128576 45 H 4.433103 8.685797 12.660779 7.042572 7.965605 46 H 4.898828 7.437309 10.140937 3.976946 6.031747 47 H 6.776344 10.845249 14.520877 8.507259 9.645858 48 H 7.111679 9.897032 12.404838 6.229635 8.143596 6 7 8 9 10 6 N 0.000000 7 N 5.083136 0.000000 8 N 6.952941 2.253224 0.000000 9 N 7.606587 10.681255 12.678811 0.000000 10 C 3.224168 2.970455 4.485742 10.370030 0.000000 11 C 2.492986 4.448788 5.927499 10.041522 1.560074 12 C 3.572227 2.424718 3.605066 10.414133 1.545752 13 C 4.664691 3.411212 4.380824 11.812129 1.533402 14 C 3.019108 5.375733 7.006757 10.087152 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292293 4.646099 12.912486 2.575000 17 C 5.490906 3.698250 4.703212 12.204540 2.546233 18 C 1.376119 5.980597 7.747651 6.861637 4.431534 19 C 6.845332 5.212912 5.189188 14.208945 3.864437 20 C 6.825958 4.722364 5.238301 13.557957 3.841314 21 C 6.045943 2.196891 1.322757 12.266098 3.592383 22 C 2.313537 6.461601 7.933201 7.770891 4.805645 23 C 7.387939 5.367775 5.444549 14.479841 4.329657 24 C 2.451807 6.695906 8.596750 5.392259 5.540076 25 C 6.392528 1.322913 1.352325 11.723777 4.116077 26 C 3.740691 7.870485 9.662128 4.830556 6.826810 27 C 2.826851 6.505938 8.586369 4.832318 5.600750 28 C 4.874536 8.729455 10.589138 3.508879 7.925211 29 C 4.211455 7.516996 9.613743 3.510407 6.892680 30 C 5.067721 8.575639 10.571302 2.591161 7.958746 31 C 6.462399 9.707535 11.709314 1.162439 9.276187 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954646 2.728085 4.164349 9.436914 2.158644 34 H 4.049783 3.300329 3.916926 11.093583 2.193285 35 H 2.785945 5.282413 7.155232 9.300058 2.825146 36 H 4.056501 5.498392 6.956221 11.049923 2.763662 37 H 3.254024 6.380948 7.966988 10.131371 3.498595 38 H 3.777754 1.925353 4.054118 9.700619 1.932045 39 H 5.262237 3.551824 4.948273 11.501524 2.706502 40 H 7.577884 6.046855 5.739963 15.048888 4.727424 41 H 7.568123 5.301550 5.829053 13.968110 4.711478 42 H 6.396375 3.225999 2.151505 12.873563 4.000541 43 H 3.357286 7.318648 8.674084 7.742364 5.824545 44 H 7.097008 2.102349 2.148838 11.886313 4.950528 45 H 4.104014 8.277794 9.912149 5.632105 7.118157 46 H 2.444926 5.767874 7.928309 5.652853 4.819271 47 H 5.841529 9.676553 11.460771 3.490060 8.904350 48 H 4.841163 7.659330 9.816005 3.492967 7.220714 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565947 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438503 5.901751 4.274157 2.218382 19 C 4.436438 4.399977 2.450151 4.842505 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569726 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935945 5.559445 7.037312 5.324592 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165645 6.695184 8.331531 6.599623 4.727128 27 C 5.214505 5.811717 7.050159 5.366753 4.117581 28 C 7.356295 7.822904 9.434296 7.673185 5.973910 29 C 6.576291 7.078786 8.319424 6.637660 5.502616 30 C 7.537835 7.995411 9.434193 7.694614 6.303147 31 C 8.912042 9.317543 10.733013 9.000067 7.713593 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576368 34 H 2.760915 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541197 1.090941 2.740126 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911012 6.383691 5.610265 43 H 4.945876 5.446550 7.187401 5.796310 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352647 6.870017 8.599411 6.907740 4.857677 46 H 4.559830 5.213278 6.203681 4.604378 3.708126 47 H 8.296549 8.725037 10.418676 8.649070 6.871381 48 H 7.039590 7.512576 8.569125 6.966248 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810997 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731627 4.287552 6.816625 4.489371 4.968110 22 C 6.652306 7.287901 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909682 7.790310 1.469619 9.260199 9.158668 25 C 4.868458 4.321522 7.245383 5.534888 5.046611 26 C 9.121541 9.147843 2.509726 10.486506 10.512990 27 C 8.108493 7.569872 2.479903 9.408994 8.940798 28 C 10.316314 10.141114 3.778347 11.673625 11.519064 29 C 9.428780 8.737534 3.759335 10.712053 10.097859 30 C 10.459652 9.962886 4.270504 11.781723 11.336338 31 C 11.804692 11.180050 5.699207 13.112176 12.543593 32 H 2.737066 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615738 5.466169 5.743749 34 H 2.891696 4.127453 4.771049 4.169371 5.121765 35 H 4.557348 3.838206 4.084242 5.576600 4.990203 36 H 3.362631 2.994980 5.340598 4.143310 3.838146 37 H 4.538616 4.624577 4.295114 5.499224 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410365 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659543 4.779514 7.089181 4.344959 5.339370 43 H 7.570610 8.327176 2.219003 8.912166 9.579552 44 H 5.755359 4.870744 7.951392 6.316567 5.500902 45 H 9.244942 9.539864 2.743336 10.612681 10.879388 46 H 7.344939 6.609487 2.665950 8.600243 7.968657 47 H 11.248124 11.171499 4.654609 12.614361 12.548305 48 H 9.768588 8.819925 4.627223 10.996821 10.146691 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034212 8.842611 0.000000 24 C 7.809763 2.537811 9.794825 0.000000 25 C 2.087964 7.656293 5.589223 7.938349 0.000000 26 C 8.860962 3.027165 11.096149 1.402481 9.063288 27 C 7.964202 3.773350 9.752125 1.402074 7.737742 28 C 9.897148 4.409801 12.199401 2.423938 9.886072 29 C 9.100118 4.955238 10.985590 2.424430 8.681748 30 C 10.010116 5.216333 12.154659 2.801100 9.716572 31 C 11.236120 6.621421 13.424526 4.229821 10.792497 32 H 4.930143 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814905 6.126656 4.638944 3.869540 34 H 2.645420 4.587725 5.111642 6.034175 4.133731 35 H 6.388391 4.860809 5.730784 4.884355 6.510184 36 H 6.128440 5.779452 4.318537 6.387747 6.558242 37 H 6.990520 4.636658 5.932659 5.352265 7.578214 38 H 3.678116 5.655561 5.122436 5.609572 3.143102 39 H 4.679331 7.269672 3.373134 7.411562 4.271891 40 H 4.997364 8.505793 2.161842 9.976021 6.280265 41 H 5.756658 9.426394 2.144062 9.831603 5.516548 42 H 1.081222 6.931540 5.128252 8.198131 3.147717 43 H 7.601015 1.080640 9.813832 2.947278 8.460988 44 H 3.133524 8.476917 6.176836 8.503693 1.081383 45 H 9.019547 2.730977 11.340582 2.164020 9.448759 46 H 7.351752 4.035936 8.845527 2.145650 7.018398 47 H 10.754778 5.070998 13.190500 3.407457 10.803986 48 H 9.421951 5.897057 11.138251 3.408126 8.776272 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136429 8.072411 7.514962 8.387776 33 H 5.721143 4.944180 6.821099 6.181750 7.024309 34 H 7.062262 6.492037 8.281283 7.799340 8.611928 35 H 6.220035 4.672111 7.159057 5.857753 7.008485 36 H 7.680652 6.352830 8.737936 7.591631 8.703935 37 H 6.509311 5.543318 7.605429 6.793200 7.734000 38 H 6.934326 5.261392 7.787772 6.336967 7.532048 39 H 8.798643 7.011783 9.683944 8.086949 9.371948 40 H 11.143495 10.233284 12.379582 11.563770 12.577494 41 H 11.211144 9.483310 12.144322 10.562407 11.853845 42 H 9.180959 8.513959 10.297793 9.706023 10.541615 43 H 2.920385 4.319168 4.255578 5.319335 5.297538 44 H 9.627782 8.152945 10.338843 8.975355 10.043376 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341313 3.261744 0.000000 34 H 9.973363 2.603377 1.780094 0.000000 35 H 8.249925 3.058834 4.249791 4.735872 0.000000 36 H 9.982310 2.499366 4.712258 4.526215 1.776515 37 H 9.042509 2.476770 4.853558 4.871831 1.774490 38 H 8.699063 4.031753 2.587880 3.459652 3.476231 39 H 10.520373 4.305858 4.524070 4.585746 3.527388 40 H 13.934699 4.492635 6.144181 4.649092 6.449379 41 H 12.998069 5.792899 6.597535 6.122850 5.550077 42 H 11.814046 4.889320 3.590347 2.545345 6.820985 43 H 6.631973 5.145994 4.654055 5.368062 5.917949 44 H 11.022271 6.955344 4.763076 5.185874 7.106255 45 H 4.580463 6.837740 5.915714 7.074726 6.688138 46 H 4.597401 5.567255 4.465449 5.991508 3.809958 47 H 2.673270 8.950976 7.705407 9.117835 8.180191 48 H 2.674341 8.044103 6.678956 8.328864 6.072691 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143793 4.689565 2.417420 0.000000 40 H 4.950465 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392285 7.163625 4.507817 5.346326 4.632110 43 H 6.816166 5.599040 6.648984 8.330260 9.345327 44 H 7.241570 8.324757 3.667311 4.655989 7.096517 45 H 7.994187 6.725711 7.455425 9.302791 11.180642 46 H 5.517986 4.926187 4.358797 5.995192 9.476973 47 H 9.725446 8.521575 8.815305 10.740901 13.282384 48 H 7.835175 7.203324 6.429914 8.063315 11.906435 41 42 43 44 45 41 H 0.000000 42 H 6.217331 0.000000 43 H 10.471577 7.594982 0.000000 44 H 5.780935 4.164694 9.283713 0.000000 45 H 11.649248 9.216805 2.258565 10.095861 0.000000 46 H 8.464604 7.965478 4.788843 7.408612 4.295500 47 H 13.195291 11.108159 4.705749 11.263799 2.454264 48 H 10.506712 10.117287 6.341163 8.950910 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320733774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 4.54D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2813 2586. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000493 -0.000002306 -0.000001628 2 9 0.000000332 -0.000001745 -0.000000325 3 9 -0.000000188 0.000000983 0.000000250 4 8 -0.000000237 0.000001069 0.000000469 5 7 -0.000000081 -0.000000702 0.000002354 6 7 -0.000000025 -0.000000192 -0.000001137 7 7 -0.000000108 0.000000269 0.000002782 8 7 -0.000000043 -0.000000901 0.000004148 9 7 -0.000000325 0.000001852 -0.000000477 10 6 -0.000000011 0.000000028 0.000000152 11 6 0.000000116 -0.000000298 -0.000001171 12 6 0.000000158 -0.000001036 0.000001045 13 6 -0.000000072 0.000000290 0.000000140 14 6 -0.000000039 0.000000802 -0.000002085 15 6 0.000000214 -0.000000777 -0.000001262 16 6 0.000000104 -0.000000601 -0.000000097 17 6 -0.000000242 0.000001438 0.000000479 18 6 0.000000183 -0.000000866 -0.000001278 19 6 0.000000096 -0.000000403 -0.000000033 20 6 -0.000000340 0.000001693 0.000000453 21 6 0.000000098 -0.000001391 0.000003014 22 6 0.000000430 -0.000002092 -0.000001391 23 6 -0.000000163 0.000000755 0.000000236 24 6 0.000000164 -0.000000285 -0.000001086 25 6 -0.000000199 0.000000187 0.000003870 26 6 0.000000298 -0.000000931 -0.000001289 27 6 -0.000000120 0.000000928 -0.000000772 28 6 0.000000132 -0.000000354 -0.000001240 29 6 -0.000000133 0.000001473 -0.000000505 30 6 -0.000000077 0.000000839 -0.000000796 31 6 -0.000000357 0.000001351 -0.000000552 32 1 0.000000271 -0.000001012 -0.000001496 33 1 0.000000139 -0.000001079 0.000001077 34 1 0.000000311 -0.000001844 0.000000730 35 1 -0.000000204 0.000001504 -0.000001793 36 1 -0.000000103 0.000001150 -0.000002046 37 1 0.000000038 0.000000526 -0.000003013 38 1 -0.000000262 0.000001149 0.000001361 39 1 -0.000000418 0.000002153 0.000000602 40 1 0.000000215 -0.000001128 -0.000000240 41 1 -0.000000511 0.000002594 0.000000649 42 1 0.000000309 -0.000002217 0.000002655 43 1 0.000000607 -0.000002794 -0.000001627 44 1 -0.000000369 0.000000896 0.000004584 45 1 0.000000408 -0.000001881 -0.000001608 46 1 -0.000000251 0.000001400 -0.000000534 47 1 0.000000206 -0.000000894 -0.000001333 48 1 -0.000000441 0.000002399 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004584 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000022 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= 3.82D-11 DEPred=-5.62D-12 R=-6.80D+00 Trust test=-6.80D+00 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00092 0.00183 0.00294 0.00351 0.00549 Eigenvalues --- 0.00561 0.00983 0.01236 0.01435 0.01513 Eigenvalues --- 0.01807 0.01869 0.01928 0.02059 0.02075 Eigenvalues --- 0.02135 0.02138 0.02148 0.02175 0.02183 Eigenvalues --- 0.02189 0.02201 0.02211 0.02224 0.02240 Eigenvalues --- 0.02251 0.02268 0.02277 0.02291 0.02450 Eigenvalues --- 0.02504 0.02518 0.02736 0.02931 0.03875 Eigenvalues --- 0.04668 0.04916 0.05509 0.05613 0.05703 Eigenvalues --- 0.05776 0.05863 0.06307 0.06648 0.06867 Eigenvalues --- 0.07256 0.07937 0.08458 0.09278 0.12069 Eigenvalues --- 0.13472 0.14854 0.15716 0.15962 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16008 Eigenvalues --- 0.16030 0.16089 0.16239 0.16855 0.17221 Eigenvalues --- 0.17759 0.18800 0.19914 0.22017 0.22376 Eigenvalues --- 0.22685 0.23071 0.23399 0.23757 0.24172 Eigenvalues --- 0.24488 0.24687 0.24923 0.24986 0.25018 Eigenvalues --- 0.25337 0.25598 0.25848 0.26758 0.27500 Eigenvalues --- 0.28207 0.28771 0.29360 0.30345 0.31085 Eigenvalues --- 0.32229 0.32974 0.34274 0.34461 0.34480 Eigenvalues --- 0.34555 0.34585 0.34797 0.35062 0.35229 Eigenvalues --- 0.35397 0.35409 0.35421 0.35491 0.35543 Eigenvalues --- 0.35588 0.35638 0.35807 0.36006 0.36013 Eigenvalues --- 0.36540 0.41335 0.41752 0.42428 0.42695 Eigenvalues --- 0.43094 0.44718 0.45130 0.45852 0.46296 Eigenvalues --- 0.46754 0.47185 0.47634 0.47715 0.47907 Eigenvalues --- 0.48574 0.48824 0.50078 0.50625 0.52256 Eigenvalues --- 0.53495 0.54000 0.56232 0.56991 0.61546 Eigenvalues --- 0.64058 0.66696 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.93275394D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.96185 0.03815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 -0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 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0.00000 0.00000 3.14079 D98 -0.00241 0.00000 -0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 -0.00000 -0.00000 0.00000 0.00000 -0.00180 D100 3.13818 -0.00000 -0.00000 0.00000 0.00000 3.13818 D101 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D102 0.01224 0.00000 0.00000 0.00000 0.00000 0.01224 D103 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00000 0.00000 -3.12993 D105 3.13753 0.00000 -0.00000 0.00000 0.00000 3.13753 D106 -0.00207 0.00000 -0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 -0.00000 -0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 -0.00000 -0.00000 -0.00000 3.14009 D109 -0.00224 0.00000 -0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 -0.00000 -0.00000 -0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 -0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 0.00000 -0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 0.00000 -0.00000 0.00000 0.00000 -0.00287 D121 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.974966D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709271 2.571366 2 9 0 -3.564334 -1.101378 1.742723 3 9 0 -7.000655 -1.092418 -1.427742 4 8 0 -0.861640 0.273330 -1.259787 5 7 0 -2.120097 2.033936 0.719863 6 7 0 1.546554 -1.026233 0.237135 7 7 0 -1.816556 2.732716 -0.393793 8 7 0 -3.499021 3.732983 0.722360 9 7 0 8.638071 0.955697 -1.671399 10 6 0 -1.551098 -0.214864 -0.139025 11 6 0 -0.886724 -1.567966 0.262913 12 6 0 -1.421553 0.801591 1.018293 13 6 0 -3.028170 -0.455073 -0.473507 14 6 0 -0.802803 -2.519053 -0.932060 15 6 0 0.476094 -1.389257 0.874512 16 6 0 -3.962145 -0.883085 0.470040 17 6 0 -3.505825 -0.255419 -1.770190 18 6 0 2.646859 -0.972232 1.061828 19 6 0 -5.298109 -1.104224 0.181642 20 6 0 -4.838133 -0.464454 -2.111030 21 6 0 -3.125342 2.640823 1.368298 22 6 0 2.399014 -1.310566 2.369017 23 6 0 -5.713731 -0.885735 -1.123069 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673261 3.739745 -0.348556 26 6 0 5.121320 -0.598914 1.252624 27 6 0 4.005409 -0.137005 -0.837293 28 6 0 6.329459 -0.207889 0.701069 29 6 0 5.208891 0.255661 -1.400055 30 6 0 6.380262 0.223335 -0.632140 31 6 0 7.625030 0.627057 -1.205558 32 1 0 -1.531941 -2.012257 1.027368 33 1 0 -0.362456 1.029546 1.164170 34 1 0 -1.834804 0.404887 1.945662 35 1 0 -0.143714 -2.105455 -1.696711 36 1 0 -1.792611 -2.678748 -1.367349 37 1 0 -0.405886 -3.486460 -0.613704 38 1 0 -1.052406 1.228926 -1.322060 39 1 0 -2.797165 0.066032 -2.525144 40 1 0 -5.986651 -1.434903 0.949970 41 1 0 -5.197082 -0.306516 -3.121713 42 1 0 -3.540226 2.262357 2.292243 43 1 0 3.081814 -1.342835 3.205992 44 1 0 -2.693198 4.502177 -1.115164 45 1 0 5.103098 -0.938021 2.283142 46 1 0 3.093009 -0.114409 -1.422600 47 1 0 7.237090 -0.236659 1.294415 48 1 0 5.248629 0.588989 -2.431677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603972 4.267252 6.291342 0.000000 5 N 5.065631 3.600313 6.181113 2.932995 0.000000 6 N 2.560129 5.328566 8.708099 3.119141 4.800208 7 N 5.924177 4.724374 6.524997 2.776758 1.349319 8 N 7.146097 4.941300 6.337892 4.780573 2.188195 9 N 9.347200 12.836919 15.774153 9.533077 11.073342 10 C 3.855035 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361181 2.389480 3.834542 12 C 3.663281 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417159 2.905839 14 C 3.915612 4.097600 6.379213 2.812165 5.019345 15 C 1.747908 4.142671 7.828810 3.018105 4.299113 16 C 5.222583 1.351158 3.588586 3.733996 3.458983 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646048 19 C 6.528530 2.333015 2.342845 4.863910 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946989 3.786419 6.064073 4.199547 1.341379 22 C 1.711330 5.999793 10.139860 5.129211 5.858990 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627166 11.121977 5.182229 6.599860 25 C 7.065180 5.348264 6.575773 4.016011 2.087414 26 C 4.701655 8.713969 12.424580 6.547429 7.723591 27 C 4.970653 8.055278 11.063223 4.902554 6.682779 28 C 6.075740 9.988518 13.527978 7.469165 8.741917 29 C 6.288124 9.417435 12.283774 6.072177 7.833925 30 C 6.762371 10.309696 13.468970 7.269222 8.795584 31 C 8.187134 11.699646 14.728090 8.494212 10.032649 32 H 2.769453 2.339243 6.064694 3.302164 4.100264 33 H 3.272994 3.889419 7.435485 2.587782 2.072561 34 H 3.395221 2.302453 6.348842 3.352500 2.058586 35 H 4.378017 4.953637 6.936587 2.522884 5.184639 36 H 4.785772 3.911477 5.444614 3.097264 5.164600 37 H 3.825245 4.606209 7.062937 3.842025 5.932258 38 H 5.199046 4.597063 6.386038 0.976439 2.440790 39 H 6.456632 4.490666 4.496179 2.321715 3.855015 40 H 6.931662 2.570471 2.607492 5.836679 5.199619 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850907 3.408411 6.088298 4.873189 2.131038 43 H 2.446998 6.809606 11.099116 6.173006 6.681563 44 H 8.000526 6.350294 7.067630 4.610712 3.128576 45 H 4.433103 8.685799 12.660780 7.042572 7.965608 46 H 4.898828 7.437311 10.140936 3.976946 6.031749 47 H 6.776344 10.845251 14.520877 8.507260 9.645862 48 H 7.111679 9.897034 12.404837 6.229636 8.143599 6 7 8 9 10 6 N 0.000000 7 N 5.083137 0.000000 8 N 6.952942 2.253224 0.000000 9 N 7.606587 10.681260 12.678817 0.000000 10 C 3.224169 2.970456 4.485742 10.370031 0.000000 11 C 2.492986 4.448789 5.927499 10.041522 1.560074 12 C 3.572228 2.424718 3.605066 10.414136 1.545752 13 C 4.664691 3.411212 4.380823 11.812130 1.533402 14 C 3.019107 5.375733 7.006757 10.087151 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292292 4.646098 12.912487 2.575000 17 C 5.490906 3.698250 4.703212 12.204539 2.546233 18 C 1.376119 5.980598 7.747653 6.861637 4.431534 19 C 6.845332 5.212911 5.189187 14.208946 3.864437 20 C 6.825958 4.722364 5.238300 13.557956 3.841314 21 C 6.045944 2.196891 1.322757 12.266103 3.592383 22 C 2.313537 6.461601 7.933201 7.770891 4.805644 23 C 7.387939 5.367775 5.444548 14.479840 4.329657 24 C 2.451807 6.695908 8.596752 5.392259 5.540076 25 C 6.392529 1.322913 1.352326 11.723783 4.116077 26 C 3.740691 7.870488 9.662132 4.830556 6.826811 27 C 2.826851 6.505941 8.586372 4.832317 5.600751 28 C 4.874536 8.729458 10.589142 3.508878 7.925212 29 C 4.211456 7.516999 9.613748 3.510406 6.892681 30 C 5.067721 8.575642 10.571307 2.591161 7.958747 31 C 6.462399 9.707539 11.709319 1.162439 9.276187 32 H 3.327738 4.961398 6.080313 10.932577 2.142769 33 H 2.954648 2.728085 4.164349 9.436917 2.158644 34 H 4.049784 3.300329 3.916926 11.093585 2.193285 35 H 2.785945 5.282414 7.155232 9.300056 2.825146 36 H 4.056500 5.498393 6.956220 11.049921 2.763662 37 H 3.254023 6.380948 7.966988 10.131369 3.498595 38 H 3.777754 1.925354 4.054118 9.700621 1.932045 39 H 5.262236 3.551824 4.948273 11.501523 2.706502 40 H 7.577884 6.046854 5.739961 15.048889 4.727424 41 H 7.568123 5.301550 5.829052 13.968108 4.711478 42 H 6.396377 3.225999 2.151504 12.873568 4.000540 43 H 3.357286 7.318647 8.674084 7.742364 5.824545 44 H 7.097009 2.102349 2.148838 11.886319 4.950528 45 H 4.104014 8.277796 9.912152 5.632104 7.118158 46 H 2.444926 5.767876 7.928312 5.652853 4.819272 47 H 5.841529 9.676556 11.460775 3.490059 8.904351 48 H 4.841163 7.659333 9.816009 3.492966 7.220715 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565947 3.638283 1.396210 3.623924 4.912811 18 C 3.671426 4.438504 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822605 20 C 4.739934 4.802973 2.440806 4.679234 6.165202 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569726 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935945 5.559447 7.037313 5.324592 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165645 6.695186 8.331531 6.599622 4.727128 27 C 5.214505 5.811719 7.050159 5.366752 4.117581 28 C 7.356295 7.822907 9.434296 7.673184 5.973910 29 C 6.576291 7.078788 8.319424 6.637659 5.502616 30 C 7.537836 7.995413 9.434193 7.694613 6.303147 31 C 8.912042 9.317545 10.733014 9.000065 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541197 1.090941 2.740126 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147720 5.083965 3.426217 5.620472 6.463347 41 H 5.623712 5.711582 3.426257 5.385126 7.023322 42 H 5.082385 2.871508 3.911011 6.383690 5.610265 43 H 4.945876 5.446550 7.187401 5.796310 3.496818 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352647 6.870019 8.599411 6.907739 4.857677 46 H 4.559830 5.213280 6.203681 4.604377 3.708127 47 H 8.296549 8.725039 10.418676 8.649069 6.871381 48 H 7.039590 7.512578 8.569125 6.966247 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731625 4.287551 6.816626 4.489370 4.968110 22 C 6.652307 7.287901 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790309 1.469619 9.260200 9.158668 25 C 4.868457 4.321522 7.245384 5.534887 5.046610 26 C 9.121542 9.147843 2.509727 10.486507 10.512989 27 C 8.108493 7.569871 2.479904 9.408994 8.940797 28 C 10.316316 10.141114 3.778347 11.673626 11.519064 29 C 9.428780 8.737533 3.759335 10.712054 10.097858 30 C 10.459653 9.962885 4.270505 11.781723 11.336338 31 C 11.804693 11.180050 5.699206 13.112177 12.543592 32 H 2.737067 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615739 5.466169 5.743749 34 H 2.891696 4.127454 4.771050 4.169372 5.121766 35 H 4.557347 3.838205 4.084241 5.576599 4.990202 36 H 3.362630 2.994980 5.340598 4.143309 3.838146 37 H 4.538616 4.624576 4.295113 5.499224 5.569499 38 H 4.017311 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659541 4.779514 7.089183 4.344957 5.339370 43 H 7.570611 8.327175 2.219003 8.912167 9.579552 44 H 5.755358 4.870744 7.951394 6.316565 5.500901 45 H 9.244944 9.539864 2.743336 10.612682 10.879388 46 H 7.344940 6.609486 2.665950 8.600243 7.968656 47 H 11.248125 11.171499 4.654609 12.614362 12.548305 48 H 9.768588 8.819924 4.627223 10.996822 10.146690 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034211 8.842612 0.000000 24 C 7.809766 2.537811 9.794825 0.000000 25 C 2.087964 7.656293 5.589221 7.938352 0.000000 26 C 8.860966 3.027165 11.096149 1.402481 9.063291 27 C 7.964205 3.773351 9.752125 1.402074 7.737745 28 C 9.897151 4.409801 12.199401 2.423938 9.886076 29 C 9.100122 4.955238 10.985590 2.424430 8.681752 30 C 10.010120 5.216334 12.154659 2.801100 9.716576 31 C 11.236124 6.621421 13.424526 4.229821 10.792502 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814905 6.126656 4.638946 3.869540 34 H 2.645420 4.587725 5.111642 6.034176 4.133730 35 H 6.388391 4.860809 5.730783 4.884354 6.510184 36 H 6.128439 5.779453 4.318536 6.387746 6.558242 37 H 6.990519 4.636658 5.932659 5.352263 7.578215 38 H 3.678116 5.655561 5.122435 5.609572 3.143103 39 H 4.679331 7.269671 3.373134 7.411561 4.271892 40 H 4.997362 8.505794 2.161842 9.976022 6.280263 41 H 5.756658 9.426394 2.144062 9.831602 5.516548 42 H 1.081221 6.931540 5.128251 8.198133 3.147717 43 H 7.601015 1.080641 9.813833 2.947279 8.460988 44 H 3.133524 8.476917 6.176834 8.503696 1.081383 45 H 9.019550 2.730977 11.340582 2.164020 9.448762 46 H 7.351755 4.035936 8.845526 2.145650 7.018400 47 H 10.754783 5.070998 13.190500 3.407457 10.803990 48 H 9.421955 5.897057 11.138250 3.408125 8.776276 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387776 33 H 5.721146 4.944183 6.821102 6.181753 7.024312 34 H 7.062264 6.492039 8.281286 7.799342 8.611930 35 H 6.220034 4.672110 7.159056 5.857752 7.008484 36 H 7.680651 6.352830 8.737935 7.591631 8.703934 37 H 6.509309 5.543317 7.605427 6.793198 7.733998 38 H 6.934327 5.261393 7.787773 6.336969 7.532049 39 H 8.798642 7.011781 9.683943 8.086948 9.371947 40 H 11.143496 10.233285 12.379583 11.563771 12.577495 41 H 11.211143 9.483308 12.144321 10.562406 11.853844 42 H 9.180962 8.513962 10.297797 9.706027 10.541619 43 H 2.920385 4.319168 4.255578 5.319335 5.297539 44 H 9.627785 8.152948 10.338847 8.975359 10.043380 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341316 3.261744 0.000000 34 H 9.973365 2.603377 1.780094 0.000000 35 H 8.249924 3.058834 4.249791 4.735872 0.000000 36 H 9.982309 2.499366 4.712258 4.526215 1.776515 37 H 9.042507 2.476770 4.853559 4.871831 1.774490 38 H 8.699064 4.031753 2.587880 3.459652 3.476231 39 H 10.520372 4.305859 4.524070 4.585746 3.527387 40 H 13.934700 4.492636 6.144181 4.649093 6.449378 41 H 12.998068 5.792899 6.597534 6.122850 5.550075 42 H 11.814050 4.889319 3.590347 2.545345 6.820985 43 H 6.631973 5.145994 4.654054 5.368062 5.917949 44 H 11.022276 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837740 5.915716 7.074728 6.688137 46 H 4.597401 5.567255 4.465451 5.991510 3.809958 47 H 2.673269 8.950975 7.705410 9.117838 8.180190 48 H 2.674341 8.044103 6.678959 8.328866 6.072691 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143793 4.689565 2.417420 0.000000 40 H 4.950464 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273572 4.772281 2.500857 4.298288 42 H 6.392284 7.163624 4.507817 5.346326 4.632108 43 H 6.816167 5.599040 6.648983 8.330259 9.345329 44 H 7.241570 8.324757 3.667312 4.655989 7.096516 45 H 7.994186 6.725709 7.455425 9.302790 11.180643 46 H 5.517986 4.926186 4.358798 5.995191 9.476973 47 H 9.725445 8.521573 8.815306 10.740900 13.282386 48 H 7.835174 7.203322 6.429916 8.063314 11.906436 41 42 43 44 45 41 H 0.000000 42 H 6.217331 0.000000 43 H 10.471577 7.594982 0.000000 44 H 5.780934 4.164694 9.283713 0.000000 45 H 11.649247 9.216808 2.258565 10.095864 0.000000 46 H 8.464602 7.965481 4.788843 7.408615 4.295500 47 H 13.195291 11.108163 4.705749 11.263803 2.454264 48 H 10.506710 10.117291 6.341163 8.950915 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320482855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3125 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2902 1257. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 1 cycles NFock= 1 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 0.000000501 -0.000002360 -0.000001587 2 9 0.000000359 -0.000001744 -0.000000342 3 9 -0.000000181 0.000000998 0.000000276 4 8 -0.000000221 0.000001088 0.000000454 5 7 0.000000074 -0.000000808 0.000002247 6 7 0.000000190 -0.000000064 -0.000001104 7 7 -0.000000243 0.000000207 0.000002829 8 7 -0.000000007 -0.000000729 0.000004031 9 7 -0.000000283 0.000001941 -0.000000478 10 6 0.000000004 0.000000067 0.000000136 11 6 0.000000083 -0.000000275 -0.000001220 12 6 0.000000117 -0.000000994 0.000001035 13 6 -0.000000049 0.000000285 0.000000161 14 6 -0.000000048 0.000000776 -0.000002077 15 6 0.000000192 -0.000000834 -0.000001214 16 6 0.000000084 -0.000000631 -0.000000017 17 6 -0.000000310 0.000001432 0.000000389 18 6 0.000000199 -0.000000883 -0.000001234 19 6 0.000000088 -0.000000391 -0.000000026 20 6 -0.000000342 0.000001690 0.000000474 21 6 0.000000141 -0.000001359 0.000002995 22 6 0.000000468 -0.000002070 -0.000001551 23 6 -0.000000154 0.000000767 0.000000168 24 6 0.000000095 -0.000000315 -0.000001079 25 6 -0.000000220 0.000000177 0.000003924 26 6 0.000000188 -0.000000950 -0.000001307 27 6 -0.000000147 0.000000877 -0.000000683 28 6 0.000000126 -0.000000376 -0.000001115 29 6 -0.000000261 0.000001467 -0.000000561 30 6 -0.000000076 0.000000841 -0.000000800 31 6 -0.000000275 0.000001330 -0.000000599 32 1 0.000000235 -0.000001013 -0.000001481 33 1 0.000000156 -0.000001096 0.000001072 34 1 0.000000299 -0.000001869 0.000000765 35 1 -0.000000187 0.000001518 -0.000001802 36 1 -0.000000118 0.000001153 -0.000002048 37 1 0.000000038 0.000000522 -0.000003003 38 1 -0.000000266 0.000001130 0.000001380 39 1 -0.000000423 0.000002144 0.000000606 40 1 0.000000214 -0.000001126 -0.000000228 41 1 -0.000000504 0.000002592 0.000000673 42 1 0.000000276 -0.000002245 0.000002744 43 1 0.000000567 -0.000002799 -0.000001667 44 1 -0.000000371 0.000000871 0.000004606 45 1 0.000000417 -0.000001862 -0.000001626 46 1 -0.000000220 0.000001387 -0.000000535 47 1 0.000000224 -0.000000870 -0.000001324 48 1 -0.000000428 0.000002403 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004606 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000053 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 Trust test= 0.00D+00 RLast= 5.03D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00084 0.00226 0.00331 0.00348 0.00540 Eigenvalues --- 0.00583 0.00985 0.01228 0.01474 0.01505 Eigenvalues --- 0.01813 0.01894 0.01961 0.02065 0.02079 Eigenvalues --- 0.02134 0.02140 0.02161 0.02177 0.02189 Eigenvalues --- 0.02190 0.02204 0.02211 0.02225 0.02241 Eigenvalues --- 0.02252 0.02269 0.02277 0.02285 0.02449 Eigenvalues --- 0.02509 0.02525 0.02725 0.02925 0.03899 Eigenvalues --- 0.04717 0.04934 0.05511 0.05616 0.05698 Eigenvalues --- 0.05765 0.05866 0.06383 0.06652 0.06886 Eigenvalues --- 0.07348 0.08072 0.08447 0.09311 0.12291 Eigenvalues --- 0.13770 0.14849 0.15605 0.15961 0.15998 Eigenvalues --- 0.16001 0.16001 0.16005 0.16007 0.16008 Eigenvalues --- 0.16029 0.16073 0.16228 0.16818 0.17148 Eigenvalues --- 0.17757 0.18863 0.20026 0.22017 0.22339 Eigenvalues --- 0.22687 0.23037 0.23350 0.23842 0.24169 Eigenvalues --- 0.24315 0.24685 0.24932 0.24998 0.25019 Eigenvalues --- 0.25179 0.25607 0.25845 0.26723 0.27403 Eigenvalues --- 0.28196 0.28743 0.29400 0.30146 0.31228 Eigenvalues --- 0.32219 0.32965 0.33918 0.34454 0.34477 Eigenvalues --- 0.34534 0.34564 0.34793 0.35055 0.35228 Eigenvalues --- 0.35400 0.35408 0.35432 0.35488 0.35536 Eigenvalues --- 0.35587 0.35636 0.35785 0.35953 0.36035 Eigenvalues --- 0.36353 0.41446 0.41802 0.42424 0.42568 Eigenvalues --- 0.43078 0.44623 0.44844 0.45871 0.46155 Eigenvalues --- 0.46646 0.46881 0.47601 0.47699 0.47804 Eigenvalues --- 0.48410 0.48825 0.50111 0.50343 0.52237 Eigenvalues --- 0.53457 0.53902 0.56470 0.57021 0.61429 Eigenvalues --- 0.64025 0.66668 1.26829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.18543078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.36044351D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 -0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20659 -0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 -0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 -0.00000 0.00000 0.00000 0.00000 2.21169 A57 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00000 0.00000 3.13333 D5 -2.80375 0.00000 0.00000 0.00001 0.00001 -2.80375 D6 -0.72375 -0.00000 0.00000 0.00001 0.00001 -0.72374 D7 1.39851 -0.00000 0.00000 0.00001 0.00001 1.39852 D8 3.10329 0.00000 0.00000 0.00001 0.00001 3.10329 D9 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 0.00000 0.00000 0.00000 0.00000 -0.98960 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-0.00000 -0.00000 -0.00287 D121 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.528211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747116 -1.709360 2.571340 2 9 0 -3.564313 -1.101358 1.742740 3 9 0 -7.000686 -1.092378 -1.427670 4 8 0 -0.861649 0.273287 -1.259825 5 7 0 -2.120043 2.033931 0.719828 6 7 0 1.546542 -1.026252 0.237127 7 7 0 -1.816508 2.732692 -0.393842 8 7 0 -3.498928 3.733010 0.722334 9 7 0 8.638035 0.955826 -1.671341 10 6 0 -1.551095 -0.214888 -0.139048 11 6 0 -0.886735 -1.567995 0.262894 12 6 0 -1.421518 0.801576 1.018260 13 6 0 -3.028176 -0.455080 -0.473504 14 6 0 -0.802823 -2.519085 -0.932078 15 6 0 0.476083 -1.389300 0.874494 16 6 0 -3.962141 -0.883070 0.470061 17 6 0 -3.505849 -0.255431 -1.770182 18 6 0 2.646846 -0.972267 1.061822 19 6 0 -5.298113 -1.104194 0.181686 20 6 0 -4.838165 -0.464450 -2.110998 21 6 0 -3.125262 2.640847 1.368276 22 6 0 2.399003 -1.310641 2.369001 23 6 0 -5.713754 -0.885711 -1.123020 24 6 0 3.941190 -0.567683 0.495460 25 6 0 -2.673189 3.739742 -0.348598 26 6 0 5.121299 -0.598901 1.252639 27 6 0 4.005392 -0.136994 -0.837280 28 6 0 6.329433 -0.207843 0.701097 29 6 0 5.208870 0.255705 -1.400030 30 6 0 6.380236 0.223397 -0.632107 31 6 0 7.624999 0.627155 -1.205511 32 1 0 -1.531958 -2.012278 1.027349 33 1 0 -0.362415 1.029513 1.164120 34 1 0 -1.834763 0.404886 1.945637 35 1 0 -0.143725 -2.105498 -1.696726 36 1 0 -1.792631 -2.678767 -1.367370 37 1 0 -0.405921 -3.486497 -0.613717 38 1 0 -1.052397 1.228886 -1.322101 39 1 0 -2.797197 0.066004 -2.525149 40 1 0 -5.986649 -1.434856 0.950028 41 1 0 -5.197128 -0.306517 -3.121677 42 1 0 -3.540138 2.262400 2.292232 43 1 0 3.081803 -1.342931 3.205976 44 1 0 -2.693122 4.502166 -1.115214 45 1 0 5.103077 -0.938016 2.283154 46 1 0 3.092995 -0.114410 -1.422592 47 1 0 7.237061 -0.236598 1.294449 48 1 0 5.248608 0.589045 -2.431648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432230 0.000000 3 F 8.740777 4.675493 0.000000 4 O 4.604002 4.267252 6.291342 0.000000 5 N 5.065661 3.600319 6.181118 2.932993 0.000000 6 N 2.560130 5.328541 8.708101 3.119143 4.800163 7 N 5.924213 4.724378 6.525003 2.776753 1.349319 8 N 7.146125 4.941317 6.337917 4.780572 2.188195 9 N 9.347200 12.836871 15.774159 9.533058 11.073222 10 C 3.855051 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094692 6.361180 2.389481 3.834541 12 C 3.663309 2.955943 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417159 2.905842 14 C 3.915597 4.097612 6.379233 2.812156 5.019344 15 C 1.747908 4.142651 7.828805 3.018119 4.299105 16 C 5.222569 1.351158 3.588585 3.733995 3.458989 17 C 6.249034 3.613811 3.609941 2.744412 3.655377 18 C 2.535926 6.249705 9.964279 4.387595 5.646009 19 C 6.528512 2.333015 2.342845 4.863910 4.498616 20 C 7.393879 4.108485 2.353237 4.132968 4.652275 21 C 5.947014 3.786435 6.064091 4.199548 1.341379 22 C 1.711329 5.999762 10.139847 5.129236 5.858986 23 C 7.487959 3.588757 1.338550 4.990482 4.983487 24 C 3.976784 7.627128 11.121977 5.182231 6.599794 25 C 7.065213 5.348275 6.575790 4.016008 2.087414 26 C 4.701655 8.713926 12.424576 6.547431 7.723518 27 C 4.970653 8.055243 11.063230 4.902547 6.682698 28 C 6.075740 9.988473 13.527975 7.469161 8.741828 29 C 6.288124 9.417397 12.283783 6.072163 7.833828 30 C 6.762371 10.309652 13.468974 7.269211 8.795483 31 C 8.187135 11.699600 14.728095 8.494196 10.032537 32 H 2.769449 2.339236 6.064678 3.302163 4.100270 33 H 3.273034 3.889417 7.435485 2.587784 2.072560 34 H 3.395238 2.302451 6.348839 3.352500 2.058587 35 H 4.378003 4.953649 6.936621 2.522878 5.184634 36 H 4.785760 3.911503 5.444639 3.097244 5.164602 37 H 3.825218 4.606215 7.062949 3.842020 5.932258 38 H 5.199078 4.597065 6.386044 0.976439 2.440786 39 H 6.456645 4.490666 4.496179 2.321714 3.855016 40 H 6.931637 2.570471 2.607491 5.836679 5.199626 41 H 8.349398 5.192341 2.596162 4.753845 5.450073 42 H 5.850925 3.408430 6.088317 4.873190 2.131038 43 H 2.446997 6.809572 11.099100 6.173034 6.681566 44 H 8.000561 6.350304 7.067649 4.610708 3.128576 45 H 4.433105 8.685757 12.660771 7.042579 7.965546 46 H 4.898827 7.437281 10.140948 3.976935 6.031675 47 H 6.776345 10.845204 14.520871 8.507256 9.645770 48 H 7.111679 9.896997 12.404852 6.229616 8.143495 6 7 8 9 10 6 N 0.000000 7 N 5.083099 0.000000 8 N 6.952896 2.253224 0.000000 9 N 7.606587 10.681139 12.678655 0.000000 10 C 3.224155 2.970453 4.485746 10.369999 0.000000 11 C 2.492987 4.448785 5.927503 10.041523 1.560074 12 C 3.572185 2.424718 3.605066 10.414046 1.545752 13 C 4.664684 3.411213 4.380836 11.812110 1.533402 14 C 3.019123 5.375725 7.006764 10.087186 2.549144 15 C 1.297660 4.884206 6.485516 8.865571 2.552639 16 C 5.515465 4.292297 4.646117 12.912459 2.575000 17 C 5.490911 3.698252 4.703227 12.204541 2.546233 18 C 1.376119 5.980569 7.747607 6.861637 4.431526 19 C 6.845323 5.212917 5.189210 14.208927 3.864437 20 C 6.825965 4.722368 5.238320 13.557966 3.841314 21 C 6.045897 2.196891 1.322757 12.265958 3.592387 22 C 2.313537 6.461608 7.933191 7.770891 4.805649 23 C 7.387939 5.367780 5.444572 14.479839 4.329657 24 C 2.451807 6.695850 8.596672 5.392259 5.540059 25 C 6.392488 1.322913 1.352326 11.723635 4.116078 26 C 3.740692 7.870424 9.662038 4.830556 6.826793 27 C 2.826849 6.505863 8.586276 4.832318 5.600727 28 C 4.874537 8.729375 10.589025 3.508879 7.925189 29 C 4.211454 7.516902 9.613626 3.510406 6.892653 30 C 5.067721 8.575544 10.571177 2.591161 7.958720 31 C 6.462399 9.707428 11.709170 1.162439 9.276157 32 H 3.327741 4.961400 6.080323 10.932581 2.142768 33 H 2.954591 2.728085 4.164346 9.436810 2.158643 34 H 4.049739 3.300330 3.916927 11.093492 2.193284 35 H 2.785959 5.282404 7.155236 9.300090 2.825148 36 H 4.056513 5.498383 6.956234 11.049953 2.763660 37 H 3.254052 6.380942 7.966994 10.131434 3.498595 38 H 3.777740 1.925348 4.054116 9.700567 1.932045 39 H 5.262249 3.551823 4.948283 11.501534 2.706501 40 H 7.577872 6.046860 5.739986 15.048864 4.727424 41 H 7.568135 5.301553 5.829071 13.968132 4.711478 42 H 6.396327 3.225999 2.151505 12.873420 4.000545 43 H 3.357286 7.318664 8.674080 7.742365 5.824552 44 H 7.096971 2.102349 2.148839 11.886165 4.950528 45 H 4.104017 8.277745 9.912070 5.632104 7.118145 46 H 2.444922 5.767802 7.928227 5.652853 4.819249 47 H 5.841531 9.676472 11.460652 3.490059 8.904329 48 H 4.841161 7.659226 9.815879 3.492966 7.220685 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900435 3.069626 0.000000 15 C 1.504414 2.901982 3.869070 2.485099 0.000000 16 C 3.157557 3.097309 1.394913 3.824112 4.485273 17 C 3.565947 3.638283 1.396210 3.623934 4.912815 18 C 3.671427 4.438469 5.901744 4.274166 2.218382 19 C 4.436436 4.399977 2.450150 4.842522 5.822595 20 C 4.739934 4.802973 2.440806 4.679248 6.165204 21 C 4.893591 2.531437 3.603657 6.108212 5.427301 22 C 3.911265 4.569721 6.185960 4.754908 2.436670 23 C 5.068173 5.084811 2.796362 5.178959 6.523630 24 C 4.935947 5.559391 7.037303 5.324612 3.581296 25 C 5.633597 3.473874 4.211668 6.558326 6.141738 26 C 6.165648 6.695127 8.331518 6.599645 4.727129 27 C 5.214504 5.811652 7.050148 5.366775 4.117580 28 C 7.356298 7.822836 9.434281 7.673211 5.973911 29 C 6.576290 7.078711 8.319410 6.637687 5.502615 30 C 7.537837 7.995335 9.434178 7.694643 6.303147 31 C 8.912043 9.317460 10.732996 9.000099 7.713592 32 H 1.094573 2.816035 2.629846 2.151242 2.108007 33 H 2.798959 1.093128 3.462963 4.144944 2.576358 34 H 2.760913 1.090029 2.831258 4.230337 3.115519 35 H 2.163581 4.177916 3.541215 1.090941 2.740124 36 H 2.170765 4.235769 2.696359 1.093023 3.440312 37 H 2.163395 4.699187 4.010657 1.093056 2.718628 38 H 3.219036 2.407516 2.731220 3.776466 3.743819 39 H 3.754064 3.871602 2.129349 3.632918 4.938608 40 H 5.147718 5.083965 3.426217 5.620491 6.463334 41 H 5.623712 5.711582 3.426258 5.385139 7.023327 42 H 5.082390 2.871508 3.911023 6.383703 5.610251 43 H 4.945875 5.446550 7.187398 5.796304 3.496817 44 H 6.481441 4.456799 5.009825 7.273565 6.979411 45 H 6.352651 6.869970 8.599399 6.907760 4.857680 46 H 4.559827 5.213216 6.203673 4.604396 3.708123 47 H 8.296552 8.724968 10.418660 8.649098 6.871383 48 H 7.039589 7.512497 8.569112 6.966276 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636027 6.811002 0.000000 19 C 1.384513 2.782516 7.994649 0.000000 20 C 2.757631 1.391011 8.145554 2.424299 0.000000 21 C 3.731642 4.287563 6.816578 4.489388 4.968124 22 C 6.652289 7.287907 1.372822 8.004534 8.553539 23 C 2.367712 2.385564 8.641797 1.386632 1.385719 24 C 7.909662 7.790315 1.469619 9.260184 9.158676 25 C 4.868470 4.321532 7.245349 5.534902 5.046624 26 C 9.121517 9.147846 2.509727 10.486487 10.512994 27 C 8.108475 7.569879 2.479903 9.408984 8.940810 28 C 10.316289 10.141117 3.778348 11.673605 11.519070 29 C 9.428759 8.737539 3.759335 10.712042 10.097871 30 C 10.459628 9.962890 4.270505 11.781706 11.336347 31 C 11.804666 11.180053 5.699207 13.112159 12.543602 32 H 2.737055 3.848237 4.306415 3.965310 4.814145 33 H 4.134939 4.488027 3.615694 5.466168 5.743750 34 H 2.891694 4.127452 4.771006 4.169369 5.121763 35 H 4.557367 3.838231 4.084249 5.576626 4.990232 36 H 3.362656 2.994984 5.340606 4.143339 3.838158 37 H 4.538624 4.624581 4.295133 5.499234 5.569507 38 H 4.017315 2.902310 4.920626 5.072548 4.221586 39 H 3.350988 1.084197 6.601664 3.866640 2.149059 40 H 2.152548 3.865870 8.646601 1.083406 3.410364 41 H 3.841639 2.165542 8.914752 3.399808 1.084098 42 H 3.659560 4.779525 7.089128 4.344978 5.339384 43 H 7.570591 8.327182 2.219003 8.912144 9.579552 44 H 5.755370 4.870754 7.951362 6.316582 5.500916 45 H 9.244918 9.539867 2.743337 10.612659 10.879390 46 H 7.344925 6.609497 2.665948 8.600237 7.968671 47 H 11.248096 11.171500 4.654610 12.614339 12.548309 48 H 9.768569 8.819931 4.627223 10.996813 10.146706 21 22 23 24 25 21 C 0.000000 22 C 6.865364 0.000000 23 C 5.034228 8.842601 0.000000 24 C 7.809687 2.537811 9.794822 0.000000 25 C 2.087965 7.656295 5.589238 7.938283 0.000000 26 C 8.860875 3.027165 11.096142 1.402481 9.063213 27 C 7.964114 3.773351 9.752129 1.402074 7.737657 28 C 9.897041 4.409801 12.199395 2.423939 9.885974 29 C 9.100010 4.955238 10.985594 2.424430 8.681640 30 C 10.010000 5.216334 12.154658 2.801100 9.716459 31 C 11.235989 6.621422 13.424526 4.229821 10.792366 32 H 4.930154 4.212456 4.835354 5.685517 6.023401 33 H 3.204902 3.814904 6.126656 4.638875 3.869539 34 H 2.645422 4.587706 5.111640 6.034114 4.133732 35 H 6.388395 4.860803 5.730814 4.884372 6.510182 36 H 6.128455 5.779450 4.318560 6.387763 6.558242 37 H 6.990527 4.636654 5.932669 5.352300 7.578214 38 H 3.678115 5.655581 5.122441 5.609553 3.143099 39 H 4.679338 7.269687 3.373134 7.411578 4.271897 40 H 4.997382 8.505767 2.161841 9.976001 6.280280 41 H 5.756671 9.426400 2.144062 9.831619 5.516561 42 H 1.081222 6.931515 5.128270 8.198049 3.147718 43 H 7.601005 1.080640 9.813820 2.947279 8.460998 44 H 3.133525 8.476923 6.176852 8.503630 1.081383 45 H 9.019469 2.730977 11.340572 2.164020 9.448696 46 H 7.351674 4.035935 8.845534 2.145650 7.018321 47 H 10.754667 5.070999 13.190492 3.407458 10.803885 48 H 9.421837 5.897057 11.138257 3.408125 8.776152 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805455 6.136430 8.072416 7.514963 8.387780 33 H 5.721074 4.944096 6.821017 6.181656 7.024216 34 H 7.062198 6.491970 8.281209 7.799264 8.611848 35 H 6.220054 4.672134 7.159080 5.857780 7.008512 36 H 7.680672 6.352848 8.737960 7.591654 8.703961 37 H 6.509351 5.543360 7.605478 6.793250 7.734053 38 H 6.934307 5.261359 7.787742 6.336924 7.532007 39 H 8.798656 7.011799 9.683957 8.086963 9.371961 40 H 11.143468 10.233269 12.379555 11.563754 12.577472 41 H 11.211158 9.483331 12.144338 10.562431 11.853865 42 H 9.180865 8.513868 10.297681 9.705913 10.541495 43 H 2.920385 4.319169 4.255578 5.319336 5.297540 44 H 9.627710 8.152861 10.338746 8.975245 10.043261 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408245 2.158092 48 H 3.873164 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787856 0.000000 33 H 8.341213 3.261752 0.000000 34 H 9.973276 2.603387 1.780094 0.000000 35 H 8.249955 3.058834 4.249772 4.735868 0.000000 36 H 9.982338 2.499367 4.712250 4.526224 1.776515 37 H 9.042568 2.476768 4.853550 4.871832 1.774490 38 H 8.699015 4.031753 2.587879 3.459651 3.476226 39 H 10.520385 4.305847 4.524071 4.585744 3.527409 40 H 13.934676 4.492623 6.144180 4.649090 6.449404 41 H 12.998091 5.792884 6.597536 6.122847 5.550107 42 H 11.813912 4.889333 3.590343 2.545346 6.820992 43 H 6.631974 5.145992 4.654063 5.368048 5.917941 44 H 11.022136 6.955347 4.763074 5.185875 7.106251 45 H 4.580463 6.837746 5.915659 7.074668 6.688154 46 H 4.597402 5.567253 4.465367 5.991447 3.809979 47 H 2.673269 8.950981 7.705327 9.117759 8.180215 48 H 2.674341 8.044104 6.678858 8.328786 6.072720 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977405 4.811920 0.000000 39 H 3.143783 4.689567 2.417426 0.000000 40 H 4.950497 6.148093 6.050201 4.949953 0.000000 41 H 4.505082 6.273580 4.772288 2.500857 4.298288 42 H 6.392307 7.163635 4.507816 5.346333 4.632130 43 H 6.816161 5.599031 6.649009 8.330277 9.345296 44 H 7.241566 8.324754 3.667308 4.655994 7.096533 45 H 7.994206 6.725747 7.455413 9.302804 11.180612 46 H 5.518000 4.926222 4.358763 5.995210 9.476963 47 H 9.725472 8.521626 8.815275 10.740913 13.282354 48 H 7.835199 7.203375 6.429864 8.063330 11.906422 41 42 43 44 45 41 H 0.000000 42 H 6.217344 0.000000 43 H 10.471582 7.594961 0.000000 44 H 5.780949 4.164695 9.283728 0.000000 45 H 11.649258 9.216719 2.258562 10.095802 0.000000 46 H 8.464628 7.965400 4.788844 7.408536 4.295499 47 H 13.195306 11.108040 4.705749 11.263698 2.454264 48 H 10.506739 10.117174 6.341165 8.950787 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481876 4.303420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758235 0.0626008 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7334077608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3125 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 3305 2878. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000387 -0.000002367 -0.000001702 2 9 0.000000232 -0.000001769 -0.000000236 3 9 -0.000000280 0.000000944 0.000000186 4 8 0.000000091 0.000000810 0.000000404 5 7 -0.000000147 -0.000000586 0.000002288 6 7 0.000000010 -0.000000210 -0.000000963 7 7 -0.000000142 0.000000416 0.000002938 8 7 -0.000000122 -0.000000973 0.000004024 9 7 -0.000000476 0.000001746 -0.000000370 10 6 -0.000000080 -0.000000015 0.000000368 11 6 0.000000182 -0.000000424 -0.000001227 12 6 0.000000305 -0.000001067 0.000000996 13 6 -0.000000064 0.000000257 -0.000000216 14 6 -0.000000099 0.000000752 -0.000002154 15 6 0.000000238 -0.000000586 -0.000001122 16 6 0.000000080 -0.000000600 0.000000067 17 6 -0.000000259 0.000001492 0.000000456 18 6 0.000000167 -0.000000993 -0.000001299 19 6 -0.000000064 -0.000000433 -0.000000115 20 6 -0.000000422 0.000001672 0.000000460 21 6 0.000000205 -0.000001406 0.000002857 22 6 0.000000440 -0.000001902 -0.000001469 23 6 0.000000087 0.000000834 0.000000338 24 6 0.000000169 -0.000000324 -0.000001001 25 6 -0.000000169 0.000000123 0.000004030 26 6 0.000000402 -0.000000844 -0.000001341 27 6 -0.000000093 0.000001009 -0.000000947 28 6 -0.000000131 -0.000000483 -0.000001035 29 6 -0.000000297 0.000001451 -0.000000472 30 6 -0.000000101 0.000000852 -0.000000803 31 6 -0.000000093 0.000001479 -0.000000802 32 1 0.000000438 -0.000000980 -0.000001481 33 1 0.000000177 -0.000001095 0.000001110 34 1 0.000000240 -0.000001801 0.000000719 35 1 -0.000000202 0.000001505 -0.000001827 36 1 -0.000000100 0.000001146 -0.000002053 37 1 0.000000024 0.000000511 -0.000003044 38 1 -0.000000436 0.000001297 0.000001380 39 1 -0.000000413 0.000002168 0.000000602 40 1 0.000000255 -0.000001148 -0.000000174 41 1 -0.000000497 0.000002598 0.000000622 42 1 0.000000263 -0.000002119 0.000002714 43 1 0.000000648 -0.000002813 -0.000001632 44 1 -0.000000415 0.000000904 0.000004623 45 1 0.000000439 -0.000001917 -0.000001535 46 1 -0.000000165 0.000001416 -0.000000569 47 1 0.000000251 -0.000000931 -0.000001250 48 1 -0.000000466 0.000002405 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004623 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000081 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= 2.05D-11 DEPred=-2.53D-11 R=-8.09D-01 Trust test=-8.09D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00079 0.00141 0.00284 0.00374 0.00581 Eigenvalues --- 0.00603 0.00983 0.01262 0.01453 0.01537 Eigenvalues --- 0.01817 0.01908 0.01975 0.02066 0.02080 Eigenvalues --- 0.02136 0.02145 0.02156 0.02176 0.02188 Eigenvalues --- 0.02197 0.02209 0.02211 0.02224 0.02240 Eigenvalues --- 0.02251 0.02269 0.02277 0.02299 0.02449 Eigenvalues --- 0.02518 0.02593 0.02746 0.02931 0.03900 Eigenvalues --- 0.04927 0.04931 0.05522 0.05622 0.05703 Eigenvalues --- 0.05784 0.05850 0.06352 0.06642 0.06886 Eigenvalues --- 0.07364 0.08075 0.08492 0.09323 0.12584 Eigenvalues --- 0.14421 0.14988 0.15664 0.15963 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16027 0.16095 0.16226 0.16848 0.17287 Eigenvalues --- 0.17752 0.18903 0.19964 0.22011 0.22346 Eigenvalues --- 0.22758 0.23106 0.23379 0.23902 0.24145 Eigenvalues --- 0.24480 0.24728 0.24911 0.25015 0.25035 Eigenvalues --- 0.25273 0.25631 0.25858 0.26673 0.27522 Eigenvalues --- 0.28356 0.28736 0.29399 0.30649 0.31253 Eigenvalues --- 0.32255 0.33066 0.34215 0.34455 0.34512 Eigenvalues --- 0.34544 0.34571 0.34791 0.35105 0.35267 Eigenvalues --- 0.35402 0.35413 0.35466 0.35493 0.35541 Eigenvalues --- 0.35598 0.35642 0.35793 0.35995 0.36043 Eigenvalues --- 0.36413 0.41483 0.41829 0.42531 0.42881 Eigenvalues --- 0.43072 0.44745 0.45286 0.45868 0.46343 Eigenvalues --- 0.46756 0.47140 0.47626 0.47710 0.47944 Eigenvalues --- 0.48798 0.49005 0.50178 0.50278 0.52353 Eigenvalues --- 0.53473 0.54307 0.56554 0.57169 0.61397 Eigenvalues --- 0.64177 0.66645 1.27077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-9.91955274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48637 0.51363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 0.00000 -0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 0.00000 -0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 -0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -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 0.000171 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.362374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747119 -1.709313 2.571349 2 9 0 -3.564323 -1.101376 1.742729 3 9 0 -7.000671 -1.092395 -1.427708 4 8 0 -0.861645 0.273315 -1.259804 5 7 0 -2.120074 2.033932 0.719853 6 7 0 1.546550 -1.026242 0.237128 7 7 0 -1.816537 2.732707 -0.393808 8 7 0 -3.498981 3.732992 0.722360 9 7 0 8.638059 0.955748 -1.671371 10 6 0 -1.551097 -0.214874 -0.139036 11 6 0 -0.886728 -1.567979 0.262898 12 6 0 -1.421538 0.801582 1.018280 13 6 0 -3.028173 -0.455075 -0.473507 14 6 0 -0.802810 -2.519063 -0.932078 15 6 0 0.476089 -1.389277 0.874499 16 6 0 -3.962143 -0.883080 0.470049 17 6 0 -3.505838 -0.255419 -1.770186 18 6 0 2.646853 -0.972248 1.061823 19 6 0 -5.298111 -1.104212 0.181662 20 6 0 -4.838150 -0.464445 -2.111014 21 6 0 -3.125307 2.640830 1.368297 22 6 0 2.399008 -1.310600 2.369007 23 6 0 -5.713743 -0.885720 -1.123046 24 6 0 3.941200 -0.567681 0.495455 25 6 0 -2.673231 3.739745 -0.348564 26 6 0 5.121305 -0.598878 1.252641 27 6 0 4.005409 -0.137032 -0.837298 28 6 0 6.329443 -0.207840 0.701092 29 6 0 5.208890 0.255647 -1.400055 30 6 0 6.380253 0.223359 -0.632126 31 6 0 7.625020 0.627095 -1.205537 32 1 0 -1.531947 -2.012270 1.027352 33 1 0 -0.362438 1.029529 1.164150 34 1 0 -1.834785 0.404882 1.945652 35 1 0 -0.143719 -2.105466 -1.696727 36 1 0 -1.792619 -2.678752 -1.367368 37 1 0 -0.405899 -3.486473 -0.613723 38 1 0 -1.052405 1.228913 -1.322075 39 1 0 -2.797183 0.066029 -2.525145 40 1 0 -5.986649 -1.434886 0.949995 41 1 0 -5.197106 -0.306505 -3.121694 42 1 0 -3.540186 2.262370 2.292246 43 1 0 3.081806 -1.342882 3.205982 44 1 0 -2.693168 4.502176 -1.115173 45 1 0 5.103078 -0.937961 2.283166 46 1 0 3.093015 -0.114464 -1.422615 47 1 0 7.237067 -0.236579 1.294449 48 1 0 5.248634 0.588955 -2.431682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432238 0.000000 3 F 8.740784 4.675493 0.000000 4 O 4.603985 4.267252 6.291342 0.000000 5 N 5.065641 3.600317 6.181114 2.932994 0.000000 6 N 2.560129 5.328555 8.708102 3.119144 4.800189 7 N 5.924190 4.724376 6.524998 2.776756 1.349319 8 N 7.146105 4.941309 6.337901 4.780573 2.188195 9 N 9.347201 12.836898 15.774160 9.533073 11.073295 10 C 3.855040 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094694 6.361181 2.389481 3.834542 12 C 3.663290 2.955944 6.379399 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417159 2.905840 14 C 3.915607 4.097606 6.379224 2.812160 5.019345 15 C 1.747908 4.142661 7.828808 3.018111 4.299109 16 C 5.222574 1.351158 3.588586 3.733996 3.458986 17 C 6.249031 3.613811 3.609941 2.744413 3.655374 18 C 2.535927 6.249721 9.964282 4.387589 5.646030 19 C 6.528519 2.333015 2.342845 4.863910 4.498612 20 C 7.393879 4.108485 2.353237 4.132969 4.652272 21 C 5.946996 3.786428 6.064080 4.199547 1.341379 22 C 1.711330 5.999776 10.139853 5.129222 5.858985 23 C 7.487963 3.588757 1.338551 4.990482 4.983483 24 C 3.976784 7.627148 11.121979 5.182232 6.599832 25 C 7.065191 5.348271 6.575779 4.016010 2.087414 26 C 4.701655 8.713944 12.424578 6.547427 7.723543 27 C 4.970654 8.055268 11.063232 4.902562 6.682765 28 C 6.075740 9.988494 13.527977 7.469161 8.741866 29 C 6.288125 9.417423 12.283784 6.072181 7.833902 30 C 6.762371 10.309677 13.468975 7.269221 8.795543 31 C 8.187135 11.699627 14.728096 8.494209 10.032605 32 H 2.769450 2.339240 6.064687 3.302164 4.100268 33 H 3.273009 3.889418 7.435484 2.587782 2.072561 34 H 3.395224 2.302453 6.348840 3.352500 2.058586 35 H 4.378013 4.953643 6.936604 2.522880 5.184636 36 H 4.785768 3.911490 5.444628 3.097254 5.164601 37 H 3.825237 4.606213 7.062945 3.842022 5.932259 38 H 5.199059 4.597064 6.386039 0.976439 2.440788 39 H 6.456638 4.490666 4.496179 2.321715 3.855014 40 H 6.931647 2.570471 2.607492 5.836679 5.199622 41 H 8.349397 5.192342 2.596162 4.753845 5.450070 42 H 5.850910 3.408422 6.088306 4.873190 2.131038 43 H 2.446997 6.809587 11.099107 6.173018 6.681562 44 H 8.000539 6.350300 7.067636 4.610711 3.128576 45 H 4.433104 8.685771 12.660773 7.042568 7.965552 46 H 4.898829 7.437308 10.140950 3.976961 6.031756 47 H 6.776344 10.845223 14.520873 8.507253 9.645801 48 H 7.111680 9.897026 12.404852 6.229642 8.143585 6 7 8 9 10 6 N 0.000000 7 N 5.083122 0.000000 8 N 6.952923 2.253224 0.000000 9 N 7.606587 10.681214 12.678753 0.000000 10 C 3.224164 2.970455 4.485744 10.370020 0.000000 11 C 2.492987 4.448787 5.927501 10.041522 1.560074 12 C 3.572210 2.424718 3.605067 10.414100 1.545752 13 C 4.664689 3.411212 4.380829 11.812124 1.533402 14 C 3.019114 5.375729 7.006761 10.087164 2.549144 15 C 1.297660 4.884208 6.485520 8.865571 2.552638 16 C 5.515473 4.292294 4.646107 12.912477 2.575000 17 C 5.490911 3.698249 4.703217 12.204545 2.546233 18 C 1.376119 5.980585 7.747632 6.861637 4.431531 19 C 6.845329 5.212913 5.189197 14.208940 3.864437 20 C 6.825963 4.722363 5.238307 13.557966 3.841314 21 C 6.045924 2.196891 1.322757 12.266045 3.592385 22 C 2.313537 6.461602 7.933192 7.770892 4.805645 23 C 7.387940 5.367775 5.444557 14.479844 4.329657 24 C 2.451807 6.695885 8.596718 5.392259 5.540070 25 C 6.392513 1.322913 1.352326 11.723726 4.116078 26 C 3.740693 7.870445 9.662072 4.830556 6.826799 27 C 2.826849 6.505931 8.586355 4.832318 5.600749 28 C 4.874537 8.729411 10.589076 3.508879 7.925199 29 C 4.211454 7.516980 9.613719 3.510407 6.892676 30 C 5.067721 8.575605 10.571255 2.591161 7.958738 31 C 6.462399 9.707497 11.709260 1.162439 9.276177 32 H 3.327739 4.961400 6.080319 10.932578 2.142769 33 H 2.954623 2.728085 4.164348 9.436873 2.158644 34 H 4.049765 3.300329 3.916926 11.093547 2.193285 35 H 2.785952 5.282408 7.155233 9.300070 2.825146 36 H 4.056506 5.498388 6.956227 11.049934 2.763662 37 H 3.254034 6.380945 7.966991 10.131393 3.498595 38 H 3.777751 1.925351 4.054117 9.700604 1.932045 39 H 5.262245 3.551822 4.948275 11.501534 2.706502 40 H 7.577879 6.046856 5.739972 15.048880 4.727424 41 H 7.568131 5.301549 5.829058 13.968125 4.711478 42 H 6.396355 3.225999 2.151505 12.873507 4.000543 43 H 3.357286 7.318653 8.674079 7.742366 5.824547 44 H 7.096995 2.102349 2.148838 11.886261 4.950528 45 H 4.104018 8.277746 9.912081 5.632104 7.118144 46 H 2.444922 5.767888 7.928320 5.652853 4.819278 47 H 5.841531 9.676499 11.460694 3.490059 8.904335 48 H 4.841161 7.659324 9.815993 3.492967 7.220714 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900436 3.069621 0.000000 15 C 1.504414 2.901986 3.869071 2.485100 0.000000 16 C 3.157558 3.097309 1.394914 3.824105 4.485278 17 C 3.565948 3.638283 1.396210 3.623930 4.912814 18 C 3.671426 4.438488 5.901748 4.274162 2.218382 19 C 4.436437 4.399977 2.450151 4.842514 5.822600 20 C 4.739935 4.802972 2.440806 4.679242 6.165204 21 C 4.893589 2.531437 3.603651 6.108208 5.427306 22 C 3.911265 4.569720 6.185960 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178951 6.523632 24 C 4.935946 5.559422 7.037310 5.324601 3.581296 25 C 5.633597 3.473874 4.211664 6.558326 6.141740 26 C 6.165647 6.695148 8.331522 6.599640 4.727129 27 C 5.214503 5.811705 7.050162 5.366752 4.117580 28 C 7.356297 7.822866 9.434288 7.673202 5.973911 29 C 6.576290 7.078768 8.319425 6.637662 5.502615 30 C 7.537836 7.995381 9.434189 7.694625 6.303147 31 C 8.912042 9.317511 10.733009 9.000078 7.713593 32 H 1.094573 2.816032 2.629853 2.151242 2.108007 33 H 2.798961 1.093128 3.462963 4.144949 2.576364 34 H 2.760915 1.090029 2.831259 4.230337 3.115528 35 H 2.163581 4.177920 3.541205 1.090941 2.740126 36 H 2.170765 4.235769 2.696353 1.093023 3.440312 37 H 2.163395 4.699189 4.010656 1.093056 2.718628 38 H 3.219036 2.407516 2.731217 3.776469 3.743815 39 H 3.754065 3.871602 2.129349 3.632917 4.938603 40 H 5.147719 5.083964 3.426217 5.620482 6.463340 41 H 5.623713 5.711581 3.426257 5.385134 7.023325 42 H 5.082388 2.871508 3.911017 6.383697 5.610258 43 H 4.945875 5.446547 7.187398 5.796309 3.496817 44 H 6.481442 4.456799 5.009821 7.273566 6.979413 45 H 6.352652 6.869975 8.599400 6.907764 4.857680 46 H 4.559826 5.213281 6.203690 4.604365 3.708124 47 H 8.296552 8.724992 10.418665 8.649092 6.871382 48 H 7.039587 7.512565 8.569130 6.966244 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636036 6.811000 0.000000 19 C 1.384513 2.782517 7.994657 0.000000 20 C 2.757631 1.391011 8.145552 2.424299 0.000000 21 C 3.731633 4.287555 6.816604 4.489378 4.968115 22 C 6.652297 7.287903 1.372822 8.004543 8.553538 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909674 7.790315 1.469619 9.260193 9.158674 25 C 4.868463 4.321525 7.245369 5.534893 5.046614 26 C 9.121527 9.147844 2.509727 10.486495 10.512991 27 C 8.108491 7.569883 2.479903 9.408995 8.940810 28 C 10.316301 10.141115 3.778348 11.673615 11.519067 29 C 9.428777 8.737544 3.759335 10.712054 10.097871 30 C 10.459644 9.962891 4.270505 11.781718 11.336346 31 C 11.804683 11.180056 5.699207 13.112171 12.543601 32 H 2.737062 3.848245 4.306414 3.965319 4.814154 33 H 4.134940 4.488026 3.615718 5.466168 5.743749 34 H 2.891695 4.127452 4.771029 4.169370 5.121764 35 H 4.557357 3.838218 4.084247 5.576612 4.990217 36 H 3.362643 2.994983 5.340603 4.143325 3.838154 37 H 4.538622 4.624580 4.295123 5.499231 5.569505 38 H 4.017312 2.902306 4.920628 5.072545 4.221581 39 H 3.350989 1.084197 6.601658 3.866640 2.149059 40 H 2.152548 3.865870 8.646612 1.083406 3.410364 41 H 3.841639 2.165542 8.914748 3.399808 1.084098 42 H 3.659550 4.779518 7.089157 4.344967 5.339375 43 H 7.570599 8.327177 2.219003 8.912154 9.579551 44 H 5.755364 4.870747 7.951381 6.316572 5.500906 45 H 9.244925 9.539862 2.743337 10.612667 10.879387 46 H 7.344944 6.609503 2.665950 8.600250 7.968673 47 H 11.248107 11.171497 4.654609 12.614348 12.548305 48 H 9.768589 8.819938 4.627223 10.996826 10.146707 21 22 23 24 25 21 C 0.000000 22 C 6.865367 0.000000 23 C 5.034217 8.842606 0.000000 24 C 7.809731 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589227 7.938324 0.000000 26 C 8.860908 3.027165 11.096145 1.402481 9.063240 27 C 7.964187 3.773352 9.752133 1.402074 7.737732 28 C 9.897089 4.409801 12.199398 2.423938 9.886018 29 C 9.100094 4.955239 10.985598 2.424430 8.681729 30 C 10.010071 5.216334 12.154661 2.801100 9.716531 31 C 11.236070 6.621422 13.424530 4.229822 10.792450 32 H 4.930150 4.212456 4.835363 5.685515 6.023400 33 H 3.204904 3.814901 6.126655 4.638915 3.869540 34 H 2.645420 4.587713 5.111640 6.034149 4.133731 35 H 6.388392 4.860809 5.730799 4.884363 6.510182 36 H 6.128447 5.779452 4.318549 6.387754 6.558242 37 H 6.990524 4.636659 5.932666 5.352279 7.578214 38 H 3.678115 5.655569 5.122437 5.609567 3.143101 39 H 4.679333 7.269679 3.373134 7.411572 4.271892 40 H 4.997371 8.505779 2.161842 9.976013 6.280271 41 H 5.756662 9.426397 2.144062 9.831613 5.516551 42 H 1.081222 6.931524 5.128259 8.198096 3.147717 43 H 7.601006 1.080640 9.813825 2.947279 8.460990 44 H 3.133525 8.476918 6.176840 8.503670 1.081383 45 H 9.019482 2.730975 11.340574 2.164020 9.448700 46 H 7.351759 4.035937 8.845539 2.145650 7.018413 47 H 10.754707 5.070998 13.190494 3.407457 10.803919 48 H 9.421937 5.897058 11.138262 3.408126 8.776264 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136428 8.072413 7.514960 8.387777 33 H 5.721100 4.944163 6.821054 6.181726 7.024272 34 H 7.062223 6.492022 8.281242 7.799320 8.611895 35 H 6.220052 4.672110 7.159074 5.857755 7.008496 36 H 7.680668 6.352829 8.737952 7.591633 8.703945 37 H 6.509339 5.543318 7.605458 6.793205 7.734019 38 H 6.934311 5.261396 7.787755 6.336966 7.532036 39 H 8.798649 7.011798 9.683951 8.086964 9.371958 40 H 11.143480 10.233282 12.379568 11.563768 12.577486 41 H 11.211151 9.483326 12.144330 10.562425 11.853858 42 H 9.180901 8.513940 10.297732 9.705996 10.541567 43 H 2.920384 4.319171 4.255577 5.319338 5.297540 44 H 9.627735 8.152938 10.338790 8.975338 10.043335 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341274 3.261749 0.000000 34 H 9.973328 2.603384 1.780094 0.000000 35 H 8.249937 3.058834 4.249782 4.735871 0.000000 36 H 9.982321 2.499366 4.712255 4.526221 1.776515 37 H 9.042529 2.476769 4.853555 4.871833 1.774490 38 H 8.699049 4.031753 2.587880 3.459651 3.476227 39 H 10.520383 4.305854 4.524070 4.585745 3.527398 40 H 13.934691 4.492630 6.144180 4.649091 6.449391 41 H 12.998084 5.792893 6.597534 6.122848 5.550092 42 H 11.813993 4.889328 3.590345 2.545345 6.820988 43 H 6.631975 5.145992 4.654056 5.368052 5.917948 44 H 11.022224 6.955347 4.763076 5.185874 7.106253 45 H 4.580463 6.837746 5.915664 7.074680 6.688161 46 H 4.597401 5.567251 4.465449 5.991507 3.809944 47 H 2.673269 8.950979 7.705355 9.117787 8.180213 48 H 2.674341 8.044101 6.678940 8.328851 6.072687 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977412 4.811922 0.000000 39 H 3.143790 4.689567 2.417422 0.000000 40 H 4.950481 6.148089 6.050198 4.949954 0.000000 41 H 4.505080 6.273578 4.772283 2.500857 4.298288 42 H 6.392296 7.163631 4.507817 5.346328 4.632118 43 H 6.816165 5.599038 6.648995 8.330268 9.345310 44 H 7.241568 8.324756 3.667310 4.655990 7.096523 45 H 7.994210 6.725750 7.455406 9.302794 11.180623 46 H 5.517974 4.926170 4.358816 5.995213 9.476977 47 H 9.725467 8.521612 8.815283 10.740905 13.282366 48 H 7.835171 7.203320 6.429919 8.063333 11.906437 41 42 43 44 45 41 H 0.000000 42 H 6.217335 0.000000 43 H 10.471579 7.594968 0.000000 44 H 5.780938 4.164694 9.283718 0.000000 45 H 11.649251 9.216736 2.258559 10.095804 0.000000 46 H 8.464624 7.965481 4.788847 7.408630 4.295500 47 H 13.195298 11.108084 4.705747 11.263732 2.454263 48 H 10.506733 10.117271 6.341167 8.950905 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626004 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7325494608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2296 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3138 646. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000454 -0.000002264 -0.000001862 2 9 0.000000269 -0.000001709 -0.000000520 3 9 -0.000000251 0.000000969 0.000000229 4 8 -0.000000153 0.000001048 0.000000411 5 7 0.000000098 -0.000000791 0.000002163 6 7 -0.000000171 -0.000000182 -0.000001168 7 7 -0.000000171 0.000000315 0.000002923 8 7 -0.000000020 -0.000000676 0.000003975 9 7 -0.000000325 0.000001850 -0.000000463 10 6 0.000000005 0.000000011 0.000000187 11 6 0.000000209 -0.000000316 -0.000001031 12 6 0.000000153 -0.000000970 0.000001091 13 6 -0.000000158 0.000000277 0.000000045 14 6 -0.000000040 0.000000753 -0.000002098 15 6 0.000000113 -0.000000839 -0.000001129 16 6 0.000000163 -0.000000662 0.000000195 17 6 -0.000000234 0.000001442 0.000000486 18 6 0.000000278 -0.000000887 -0.000001170 19 6 0.000000198 -0.000000397 0.000000071 20 6 -0.000000368 0.000001693 0.000000419 21 6 0.000000147 -0.000001460 0.000002995 22 6 0.000000454 -0.000002100 -0.000001330 23 6 -0.000000145 0.000000798 0.000000122 24 6 0.000000152 -0.000000280 -0.000001094 25 6 -0.000000302 0.000000097 0.000003978 26 6 0.000000425 -0.000000933 -0.000001232 27 6 -0.000000105 0.000000991 -0.000000925 28 6 0.000000112 -0.000000397 -0.000001197 29 6 -0.000000151 0.000001487 -0.000000479 30 6 -0.000000096 0.000000849 -0.000000799 31 6 -0.000000356 0.000001350 -0.000000589 32 1 0.000000302 -0.000000961 -0.000001545 33 1 0.000000105 -0.000001076 0.000001085 34 1 0.000000291 -0.000001845 0.000000711 35 1 -0.000000200 0.000001512 -0.000001812 36 1 -0.000000103 0.000001159 -0.000002046 37 1 0.000000017 0.000000537 -0.000003016 38 1 -0.000000291 0.000001156 0.000001353 39 1 -0.000000400 0.000002142 0.000000602 40 1 0.000000186 -0.000001135 -0.000000222 41 1 -0.000000515 0.000002589 0.000000642 42 1 0.000000250 -0.000002222 0.000002766 43 1 0.000000646 -0.000002799 -0.000001631 44 1 -0.000000367 0.000000857 0.000004618 45 1 0.000000401 -0.000001903 -0.000001605 46 1 -0.000000249 0.000001413 -0.000000530 47 1 0.000000205 -0.000000910 -0.000001324 48 1 -0.000000461 0.000002416 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004618 RMS 0.000001255 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 0.000000049 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 DE= -1.59D-11 DEPred=-2.36D-11 R= 6.74D-01 Trust test= 6.74D-01 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00090 0.00237 0.00285 0.00356 0.00536 Eigenvalues --- 0.00574 0.00982 0.01227 0.01454 0.01537 Eigenvalues --- 0.01821 0.01905 0.01950 0.02066 0.02082 Eigenvalues --- 0.02136 0.02142 0.02153 0.02177 0.02189 Eigenvalues --- 0.02197 0.02204 0.02211 0.02224 0.02241 Eigenvalues --- 0.02253 0.02268 0.02277 0.02298 0.02458 Eigenvalues --- 0.02519 0.02573 0.02760 0.02937 0.03881 Eigenvalues --- 0.04745 0.04927 0.05512 0.05614 0.05703 Eigenvalues --- 0.05758 0.05853 0.06364 0.06627 0.06849 Eigenvalues --- 0.07338 0.08042 0.08472 0.09306 0.12216 Eigenvalues --- 0.13729 0.14743 0.15657 0.15963 0.15997 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16029 0.16088 0.16201 0.16820 0.17246 Eigenvalues --- 0.17698 0.18865 0.19985 0.22009 0.22345 Eigenvalues --- 0.22694 0.23065 0.23393 0.23775 0.24149 Eigenvalues --- 0.24435 0.24685 0.24890 0.24982 0.25018 Eigenvalues --- 0.25078 0.25651 0.25854 0.26643 0.27466 Eigenvalues --- 0.28386 0.28793 0.29439 0.30469 0.31230 Eigenvalues --- 0.32176 0.32933 0.34222 0.34452 0.34496 Eigenvalues --- 0.34538 0.34611 0.34803 0.35040 0.35202 Eigenvalues --- 0.35400 0.35409 0.35425 0.35479 0.35536 Eigenvalues --- 0.35591 0.35643 0.35828 0.35959 0.36031 Eigenvalues --- 0.36463 0.41410 0.41884 0.42453 0.42648 Eigenvalues --- 0.43069 0.44733 0.44953 0.45885 0.46283 Eigenvalues --- 0.46663 0.46881 0.47602 0.47732 0.47903 Eigenvalues --- 0.48628 0.48839 0.50199 0.50234 0.52203 Eigenvalues --- 0.53563 0.54040 0.56328 0.57114 0.61391 Eigenvalues --- 0.64000 0.66869 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.26738867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.04707160D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30306 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23395 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63845 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 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0.00000 0.00001 0.00001 0.00435 D104 -3.12993 0.00000 0.00000 0.00001 0.00001 -3.12992 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13752 D106 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14008 D109 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 -0.00001 -0.00001 3.13214 D112 -0.00596 -0.00000 0.00000 -0.00001 -0.00001 -0.00597 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000478 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-2.725926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709322 2.571362 2 9 0 -3.564325 -1.101346 1.742742 3 9 0 -7.000672 -1.092400 -1.427696 4 8 0 -0.861641 0.273287 -1.259812 5 7 0 -2.120062 2.033937 0.719821 6 7 0 1.546545 -1.026242 0.237141 7 7 0 -1.816523 2.732695 -0.393851 8 7 0 -3.498961 3.733004 0.722304 9 7 0 8.638039 0.955800 -1.671361 10 6 0 -1.551095 -0.214883 -0.139037 11 6 0 -0.886731 -1.567985 0.262918 12 6 0 -1.421531 0.801589 1.018265 13 6 0 -3.028172 -0.455083 -0.473504 14 6 0 -0.802818 -2.519087 -0.932044 15 6 0 0.476087 -1.389280 0.874515 16 6 0 -3.962144 -0.883069 0.470059 17 6 0 -3.505835 -0.255446 -1.770186 18 6 0 2.646852 -0.972253 1.061830 19 6 0 -5.298112 -1.104198 0.181675 20 6 0 -4.838148 -0.464471 -2.111012 21 6 0 -3.125291 2.640849 1.368257 22 6 0 2.399013 -1.310610 2.369015 23 6 0 -5.713743 -0.885726 -1.123036 24 6 0 3.941195 -0.567679 0.495460 25 6 0 -2.673213 3.739737 -0.348621 26 6 0 5.121324 -0.599000 1.252605 27 6 0 4.005377 -0.136898 -0.837252 28 6 0 6.329458 -0.207948 0.701057 29 6 0 5.208855 0.255795 -1.400006 30 6 0 6.380241 0.223386 -0.632117 31 6 0 7.625003 0.627136 -1.205527 32 1 0 -1.531952 -2.012261 1.027378 33 1 0 -0.362431 1.029533 1.164132 34 1 0 -1.834781 0.404902 1.945642 35 1 0 -0.143722 -2.105506 -1.696698 36 1 0 -1.792626 -2.678775 -1.367334 37 1 0 -0.405914 -3.486495 -0.613675 38 1 0 -1.052396 1.228884 -1.322097 39 1 0 -2.797178 0.065985 -2.525150 40 1 0 -5.986653 -1.434857 0.950013 41 1 0 -5.197103 -0.306546 -3.121695 42 1 0 -3.540171 2.262406 2.292213 43 1 0 3.081815 -1.342886 3.205988 44 1 0 -2.693147 4.502156 -1.115242 45 1 0 5.103117 -0.938199 2.283093 46 1 0 3.092965 -0.114239 -1.422538 47 1 0 7.237101 -0.236784 1.294381 48 1 0 5.248577 0.589207 -2.431601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740790 4.675493 0.000000 4 O 4.603994 4.267252 6.291342 0.000000 5 N 5.065664 3.600314 6.181114 2.932995 0.000000 6 N 2.560129 5.328552 8.708098 3.119135 4.800175 7 N 5.924211 4.724373 6.524997 2.776756 1.349319 8 N 7.146129 4.941306 6.337902 4.780574 2.188195 9 N 9.347198 12.836886 15.774150 9.533055 11.073251 10 C 3.855051 2.894823 5.668207 1.403494 2.473571 11 C 2.831674 3.094695 6.361182 2.389481 3.834542 12 C 3.663311 2.955942 6.379399 2.404624 1.447652 13 C 5.009709 2.369991 4.134902 2.417160 2.905841 14 C 3.915597 4.097608 6.379225 2.812160 5.019345 15 C 1.747907 4.142662 7.828809 3.018112 4.299109 16 C 5.222583 1.351158 3.588586 3.733996 3.458984 17 C 6.249037 3.613811 3.609942 2.744413 3.655377 18 C 2.535926 6.249722 9.964281 4.387587 5.646027 19 C 6.528527 2.333015 2.342845 4.863910 4.498611 20 C 7.393886 4.108485 2.353237 4.132969 4.652273 21 C 5.947021 3.786425 6.064081 4.199549 1.341379 22 C 1.711330 5.999784 10.139858 5.129229 5.859000 23 C 7.487970 3.588757 1.338551 4.990482 4.983483 24 C 3.976783 7.627145 11.121975 5.182224 6.599817 25 C 7.065214 5.348266 6.575777 4.016010 2.087414 26 C 4.701655 8.713959 12.424582 6.547442 7.723593 27 C 4.970651 8.055241 11.063215 4.902517 6.682665 28 C 6.075739 9.988503 13.527979 7.469170 8.741899 29 C 6.288122 9.417397 12.283768 6.072140 7.833803 30 C 6.762369 10.309668 13.468967 7.269205 8.795509 31 C 8.187133 11.699615 14.728087 8.494192 10.032565 32 H 2.769449 2.339242 6.064688 3.302164 4.100267 33 H 3.273032 3.889417 7.435484 2.587784 2.072561 34 H 3.395247 2.302450 6.348839 3.352500 2.058586 35 H 4.378002 4.953646 6.936607 2.522882 5.184638 36 H 4.785761 3.911492 5.444628 3.097251 5.164599 37 H 3.825219 4.606213 7.062943 3.842023 5.932258 38 H 5.199072 4.597063 6.386039 0.976439 2.440789 39 H 6.456643 4.490666 4.496179 2.321714 3.855017 40 H 6.931656 2.570471 2.607492 5.836680 5.199620 41 H 8.349402 5.192342 2.596162 4.753845 5.450072 42 H 5.850936 3.408420 6.088309 4.873192 2.131038 43 H 2.446999 6.809597 11.099113 6.173025 6.681578 44 H 8.000561 6.350295 7.067634 4.610710 3.128576 45 H 4.433103 8.685801 12.660784 7.042600 7.965659 46 H 4.898826 7.437263 10.140924 3.976879 6.031585 47 H 6.776344 10.845243 14.520881 8.507274 9.645870 48 H 7.111677 9.896987 12.404827 6.229580 8.143436 6 7 8 9 10 6 N 0.000000 7 N 5.083107 0.000000 8 N 6.952909 2.253224 0.000000 9 N 7.606587 10.681164 12.678694 0.000000 10 C 3.224156 2.970454 4.485745 10.370004 0.000000 11 C 2.492986 4.448787 5.927501 10.041523 1.560074 12 C 3.572197 2.424718 3.605066 10.414069 1.545752 13 C 4.664684 3.411212 4.380830 11.812110 1.533402 14 C 3.019120 5.375729 7.006761 10.087181 2.549144 15 C 1.297660 4.884208 6.485520 8.865571 2.552638 16 C 5.515469 4.292292 4.646106 12.912464 2.575000 17 C 5.490905 3.698251 4.703221 12.204531 2.546234 18 C 1.376119 5.980582 7.747628 6.861636 4.431529 19 C 6.845326 5.212910 5.189195 14.208929 3.864438 20 C 6.825958 4.722365 5.238311 13.557953 3.841315 21 C 6.045911 2.196891 1.322757 12.265994 3.592386 22 C 2.313538 6.461616 7.933209 7.770888 4.805652 23 C 7.387937 5.367775 5.444558 14.479832 4.329657 24 C 2.451807 6.695869 8.596701 5.392258 5.540063 25 C 6.392498 1.322913 1.352325 11.723668 4.116078 26 C 3.740688 7.870497 9.662132 4.830555 6.826814 27 C 2.826855 6.505820 8.586236 4.832317 5.600711 28 C 4.874534 8.729445 10.589116 3.508878 7.925208 29 C 4.211458 7.516869 9.613596 3.510406 6.892641 30 C 5.067721 8.575566 10.571211 2.591161 7.958724 31 C 6.462399 9.707451 11.709207 1.162439 9.276161 32 H 3.327739 4.961399 6.080319 10.932580 2.142769 33 H 2.954609 2.728086 4.164347 9.436838 2.158644 34 H 4.049755 3.300329 3.916926 11.093519 2.193284 35 H 2.785954 5.282410 7.155236 9.300084 2.825147 36 H 4.056509 5.498386 6.956226 11.049948 2.763660 37 H 3.254048 6.380945 7.966991 10.131425 3.498594 38 H 3.777739 1.925351 4.054118 9.700572 1.932045 39 H 5.262237 3.551825 4.948281 11.501518 2.706501 40 H 7.577877 6.046853 5.739970 15.048869 4.727424 41 H 7.568126 5.301551 5.829064 13.968112 4.711479 42 H 6.396343 3.225999 2.151504 12.873459 4.000545 43 H 3.357287 7.318669 8.674097 7.742359 5.824554 44 H 7.096979 2.102348 2.148838 11.886198 4.950527 45 H 4.104007 8.277856 9.912212 5.632105 7.118176 46 H 2.444933 5.767695 7.928122 5.652853 4.819211 47 H 5.841527 9.676572 11.460782 3.490059 8.904356 48 H 4.841167 7.659152 9.815803 3.492966 7.220661 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529566 3.900436 3.069621 0.000000 15 C 1.504414 2.901986 3.869071 2.485100 0.000000 16 C 3.157559 3.097308 1.394914 3.824106 4.485279 17 C 3.565947 3.638283 1.396210 3.623928 4.912813 18 C 3.671426 4.438485 5.901747 4.274161 2.218382 19 C 4.436438 4.399976 2.450150 4.842515 5.822601 20 C 4.739935 4.802973 2.440806 4.679241 6.165204 21 C 4.893589 2.531437 3.603653 6.108209 5.427306 22 C 3.911266 4.569734 6.185966 4.754906 2.436670 23 C 5.068174 5.084809 2.796361 5.178951 6.523632 24 C 4.935946 5.559411 7.037304 5.324605 3.581296 25 C 5.633597 3.473874 4.211663 6.558326 6.141740 26 C 6.165642 6.695186 8.331534 6.599612 4.727126 27 C 5.214509 5.811629 7.050133 5.366800 4.117583 28 C 7.356293 7.822890 9.434294 7.673183 5.973908 29 C 6.576295 7.078696 8.319397 6.637708 5.502618 30 C 7.537836 7.995356 9.434178 7.694638 6.303147 31 C 8.912043 9.317482 10.732996 9.000093 7.713593 32 H 1.094573 2.816031 2.629853 2.151243 2.108007 33 H 2.798961 1.093128 3.462963 4.144949 2.576363 34 H 2.760914 1.090029 2.831258 4.230336 3.115528 35 H 2.163581 4.177920 3.541208 1.090941 2.740124 36 H 2.170765 4.235768 2.696351 1.093023 3.440312 37 H 2.163395 4.699188 4.010654 1.093055 2.718630 38 H 3.219036 2.407516 2.731217 3.776469 3.743815 39 H 3.754063 3.871603 2.129348 3.632913 4.938602 40 H 5.147721 5.083964 3.426217 5.620484 6.463342 41 H 5.623712 5.711583 3.426258 5.385132 7.023325 42 H 5.082389 2.871510 3.911020 6.383699 5.610259 43 H 4.945876 5.446561 7.187406 5.796304 3.496818 44 H 6.481441 4.456799 5.009819 7.273566 6.979412 45 H 6.352639 6.870057 8.599424 6.907704 4.857671 46 H 4.559838 5.213150 6.203641 4.604455 3.708131 47 H 8.296545 8.725043 10.418681 8.649056 6.871379 48 H 7.039596 7.512458 8.569088 6.966315 6.133635 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636036 6.810998 0.000000 19 C 1.384513 2.782517 7.994657 0.000000 20 C 2.757631 1.391011 8.145551 2.424299 0.000000 21 C 3.731633 4.287559 6.816601 4.489377 4.968118 22 C 6.652304 7.287907 1.372822 8.004549 8.553543 23 C 2.367712 2.385564 8.641798 1.386633 1.385719 24 C 7.909670 7.790308 1.469619 9.260190 9.158669 25 C 4.868461 4.321527 7.245365 5.534890 5.046616 26 C 9.121538 9.147851 2.509726 10.486504 10.512997 27 C 8.108466 7.569857 2.479904 9.408974 8.940789 28 C 10.316308 10.141119 3.778347 11.673620 11.519069 29 C 9.428752 8.737518 3.759335 10.712033 10.097850 30 C 10.459634 9.962880 4.270504 11.781709 11.336336 31 C 11.804672 11.180043 5.699206 13.112161 12.543590 32 H 2.737063 3.848244 4.306414 3.965320 4.814154 33 H 4.134939 4.488027 3.615715 5.466167 5.743750 34 H 2.891693 4.127452 4.771028 4.169368 5.121764 35 H 4.557360 3.838219 4.084243 5.576616 4.990219 36 H 3.362645 2.994979 5.340602 4.143326 3.838151 37 H 4.538621 4.624577 4.295126 5.499230 5.569501 38 H 4.017312 2.902306 4.920625 5.072544 4.221582 39 H 3.350989 1.084197 6.601654 3.866640 2.149059 40 H 2.152548 3.865870 8.646613 1.083406 3.410364 41 H 3.841640 2.165542 8.914745 3.399809 1.084098 42 H 3.659552 4.779523 7.089155 4.344968 5.339381 43 H 7.570607 8.327183 2.219003 8.912162 9.579557 44 H 5.755361 4.870748 7.951377 6.316569 5.500906 45 H 9.244949 9.539879 2.743334 10.612685 10.879399 46 H 7.344902 6.609461 2.665950 8.600215 7.968640 47 H 11.248123 11.171509 4.654609 12.614361 12.548314 48 H 9.768552 8.819901 4.627223 10.996795 10.146676 21 22 23 24 25 21 C 0.000000 22 C 6.865383 0.000000 23 C 5.034219 8.842611 0.000000 24 C 7.809716 2.537811 9.794821 0.000000 25 C 2.087964 7.656307 5.589226 7.938306 0.000000 26 C 8.860963 3.027167 11.096151 1.402481 9.063298 27 C 7.964081 3.773348 9.752113 1.402074 7.737611 28 C 9.897125 4.409801 12.199401 2.423938 9.886057 29 C 9.099986 4.955235 10.985578 2.424430 8.681605 30 C 10.010033 5.216332 12.154652 2.801099 9.716487 31 C 11.236024 6.621419 13.424519 4.229820 10.792397 32 H 4.930149 4.212456 4.835364 5.685516 6.023399 33 H 3.204903 3.814916 6.126655 4.638901 3.869540 34 H 2.645420 4.587727 5.111639 6.034140 4.133731 35 H 6.388395 4.860800 5.730801 4.884364 6.510184 36 H 6.128446 5.779448 4.318549 6.387757 6.558239 37 H 6.990523 4.636651 5.932664 5.352291 7.578214 38 H 3.678116 5.655578 5.122437 5.609555 3.143101 39 H 4.679338 7.269682 3.373134 7.411564 4.271896 40 H 4.997369 8.505786 2.161842 9.976010 6.280267 41 H 5.756667 9.426400 2.144062 9.831607 5.516554 42 H 1.081222 6.931541 5.128263 8.198082 3.147717 43 H 7.601024 1.080641 9.813832 2.947277 8.461007 44 H 3.133525 8.476933 6.176838 8.503651 1.081383 45 H 9.019602 2.730980 11.340588 2.164019 9.448826 46 H 7.351582 4.035932 8.845508 2.145651 7.018208 47 H 10.754786 5.071000 13.190504 3.407457 10.804005 48 H 9.421774 5.897053 11.138233 3.408125 8.776070 26 27 28 29 30 26 C 0.000000 27 C 2.413789 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805447 6.136436 8.072409 7.514968 8.387779 33 H 5.721146 4.944071 6.821083 6.181642 7.024244 34 H 7.062260 6.491955 8.281266 7.799256 8.611873 35 H 6.220020 4.672161 7.159051 5.857802 7.008506 36 H 7.680641 6.352871 8.737934 7.591673 8.703956 37 H 6.509300 5.543399 7.605434 6.793282 7.734045 38 H 6.934340 5.261322 7.787773 6.336895 7.532011 39 H 8.798654 7.011770 9.683952 8.086936 9.371945 40 H 11.143490 10.233263 12.379575 11.563749 12.577479 41 H 11.211154 9.483307 12.144331 10.562405 11.853848 42 H 9.180955 8.513842 10.297767 9.705896 10.541531 43 H 2.920389 4.319162 4.255578 5.319329 5.297534 44 H 9.627796 8.152811 10.338831 8.975205 10.043289 45 H 1.085031 3.403478 2.130731 3.873243 3.388034 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787855 0.000000 33 H 8.341241 3.261748 0.000000 34 H 9.973302 2.603382 1.780094 0.000000 35 H 8.249950 3.058834 4.249782 4.735870 0.000000 36 H 9.982333 2.499368 4.712253 4.526218 1.776515 37 H 9.042559 2.476768 4.853555 4.871831 1.774490 38 H 8.699020 4.031753 2.587881 3.459651 3.476229 39 H 10.520369 4.305852 4.524071 4.585745 3.527398 40 H 13.934682 4.492632 6.144180 4.649090 6.449395 41 H 12.998072 5.792893 6.597536 6.122848 5.550093 42 H 11.813950 4.889329 3.590345 2.545346 6.820992 43 H 6.631969 5.145994 4.654071 5.368068 5.917939 44 H 11.022167 6.955345 4.763076 5.185874 7.106254 45 H 4.580464 6.837731 5.915763 7.074759 6.688098 46 H 4.597401 5.567265 4.465292 5.991396 3.810046 47 H 2.673269 8.950972 7.705414 9.117837 8.180173 48 H 2.674340 8.044113 6.678816 8.328756 6.072763 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977410 4.811923 0.000000 39 H 3.143783 4.689563 2.417423 0.000000 40 H 4.950484 6.148088 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772284 2.500857 4.298288 42 H 6.392298 7.163632 4.507818 5.346334 4.632119 43 H 6.816161 5.599030 6.649004 8.330271 9.345319 44 H 7.241565 8.324755 3.667310 4.655993 7.096519 45 H 7.994154 6.725660 7.455467 9.302808 11.180643 46 H 5.518052 4.926310 4.358680 5.995167 9.476946 47 H 9.725432 8.521560 8.815323 10.740915 13.282381 48 H 7.835236 7.203435 6.429810 8.063293 11.906408 41 42 43 44 45 41 H 0.000000 42 H 6.217341 0.000000 43 H 10.471583 7.594986 0.000000 44 H 5.780940 4.164694 9.283735 0.000000 45 H 11.649260 9.216853 2.258577 10.095934 0.000000 46 H 8.464594 7.965320 4.788836 7.408416 4.295499 47 H 13.195304 11.108160 4.705752 11.263822 2.454266 48 H 10.506705 10.117120 6.341155 8.950696 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758236 0.0626007 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7330844099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3534 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 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 0.000000603 -0.000002407 -0.000001270 2 9 0.000000369 -0.000001805 -0.000000096 3 9 -0.000000106 0.000000994 0.000000239 4 8 -0.000000234 0.000001086 0.000000597 5 7 0.000000012 -0.000000702 0.000002313 6 7 0.000000027 -0.000000205 -0.000001109 7 7 -0.000000311 0.000000191 0.000002916 8 7 -0.000000223 -0.000001040 0.000004209 9 7 -0.000000281 0.000001840 -0.000000479 10 6 -0.000000123 0.000000136 0.000000020 11 6 0.000000057 -0.000000303 -0.000001320 12 6 0.000000168 -0.000001095 0.000001101 13 6 0.000000022 0.000000253 0.000000380 14 6 -0.000000054 0.000000870 -0.000002018 15 6 0.000000367 -0.000000730 -0.000001511 16 6 0.000000129 -0.000000486 -0.000000489 17 6 -0.000000337 0.000001412 0.000000380 18 6 0.000000361 -0.000000883 -0.000001197 19 6 -0.000000054 -0.000000433 -0.000000167 20 6 -0.000000188 0.000001734 0.000000455 21 6 0.000000100 -0.000001258 0.000002977 22 6 0.000000274 -0.000002030 -0.000001637 23 6 -0.000000233 0.000000696 0.000000432 24 6 0.000000047 -0.000000317 -0.000001059 25 6 0.000000053 0.000000333 0.000003753 26 6 0.000000145 -0.000000926 -0.000001302 27 6 -0.000000093 0.000000877 -0.000000691 28 6 0.000000145 -0.000000330 -0.000001243 29 6 -0.000000208 0.000001427 -0.000000580 30 6 -0.000000060 0.000000821 -0.000000747 31 6 -0.000000344 0.000001384 -0.000000598 32 1 0.000000227 -0.000001021 -0.000001461 33 1 0.000000184 -0.000001109 0.000001065 34 1 0.000000334 -0.000001828 0.000000760 35 1 -0.000000191 0.000001499 -0.000001802 36 1 -0.000000109 0.000001131 -0.000002041 37 1 0.000000073 0.000000507 -0.000003020 38 1 -0.000000309 0.000001100 0.000001352 39 1 -0.000000456 0.000002177 0.000000591 40 1 0.000000249 -0.000001122 -0.000000228 41 1 -0.000000504 0.000002600 0.000000658 42 1 0.000000360 -0.000002256 0.000002601 43 1 0.000000554 -0.000002779 -0.000001635 44 1 -0.000000405 0.000000937 0.000004595 45 1 0.000000421 -0.000001822 -0.000001604 46 1 -0.000000232 0.000001378 -0.000000535 47 1 0.000000204 -0.000000872 -0.000001310 48 1 -0.000000427 0.000002377 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004595 RMS 0.000001255 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 0.000000068 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= 1.38D-10 DEPred=-2.73D-11 R=-5.05D+00 Trust test=-5.05D+00 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00097 0.00168 0.00307 0.00372 0.00570 Eigenvalues --- 0.00611 0.00987 0.01261 0.01492 0.01524 Eigenvalues --- 0.01822 0.01905 0.01977 0.02066 0.02080 Eigenvalues --- 0.02136 0.02145 0.02167 0.02177 0.02193 Eigenvalues --- 0.02196 0.02209 0.02211 0.02236 0.02244 Eigenvalues --- 0.02253 0.02271 0.02279 0.02296 0.02455 Eigenvalues --- 0.02519 0.02572 0.02769 0.02929 0.03913 Eigenvalues --- 0.04885 0.04946 0.05528 0.05622 0.05697 Eigenvalues --- 0.05775 0.05855 0.06370 0.06610 0.06861 Eigenvalues --- 0.07421 0.08142 0.08499 0.09329 0.12604 Eigenvalues --- 0.14493 0.14806 0.15524 0.15964 0.15992 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16025 0.16083 0.16194 0.16825 0.17181 Eigenvalues --- 0.17735 0.18933 0.20131 0.22008 0.22308 Eigenvalues --- 0.22747 0.23057 0.23369 0.23994 0.24155 Eigenvalues --- 0.24375 0.24691 0.24865 0.25001 0.25016 Eigenvalues --- 0.25109 0.25663 0.25861 0.26583 0.27405 Eigenvalues --- 0.28478 0.28777 0.29463 0.30555 0.31369 Eigenvalues --- 0.32269 0.33011 0.33851 0.34449 0.34499 Eigenvalues --- 0.34527 0.34589 0.34800 0.35120 0.35285 Eigenvalues --- 0.35404 0.35412 0.35467 0.35480 0.35537 Eigenvalues --- 0.35593 0.35652 0.35783 0.35984 0.36040 Eigenvalues --- 0.36289 0.41460 0.41967 0.42561 0.42829 Eigenvalues --- 0.43065 0.44558 0.45177 0.45812 0.46276 Eigenvalues --- 0.46630 0.46827 0.47631 0.47726 0.47934 Eigenvalues --- 0.48684 0.48840 0.50049 0.50223 0.52538 Eigenvalues --- 0.53492 0.54124 0.56613 0.57167 0.61400 Eigenvalues --- 0.64085 0.66655 1.26960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.04430350D-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: 0.31025 0.68975 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30306 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23395 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 0.00000 0.00000 -0.00000 0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63601 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63845 0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 -0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 -0.00000 0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90768 0.00000 -0.00000 0.00000 0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 -0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 -0.00000 0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 0.00000 -0.00000 1.89467 A25 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A26 1.90676 0.00000 -0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 -0.00000 0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 -0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 -0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 0.00000 -0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 -0.00000 0.00000 -0.00000 2.10991 A38 2.19054 -0.00000 0.00000 -0.00000 0.00000 2.19054 A39 2.08240 0.00000 -0.00000 0.00000 -0.00000 2.08240 A40 2.04261 -0.00000 -0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 0.00000 0.00000 -0.00000 0.00000 2.15818 A42 2.13382 0.00000 -0.00000 0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 -0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 -0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 -0.00000 -0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 -0.00000 0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 -0.00000 0.00000 2.12337 A51 2.06712 0.00000 0.00000 -0.00000 0.00000 2.06712 A52 2.12195 -0.00000 -0.00000 0.00000 -0.00000 2.12195 A53 2.09411 -0.00000 -0.00000 0.00000 -0.00000 2.09411 A54 1.92752 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0.00000 2.10944 A73 2.07260 -0.00000 -0.00000 0.00000 -0.00000 2.07260 A74 2.10114 -0.00000 -0.00000 0.00000 -0.00000 2.10114 A75 2.09127 0.00000 0.00000 -0.00000 0.00000 2.09127 A76 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 0.00000 -0.00000 0.00000 0.00000 2.09202 A78 2.09107 -0.00000 -0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 0.00000 -0.00000 0.00000 0.00000 2.09171 A81 2.09205 -0.00000 -0.00000 0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 -0.00000 0.00000 2.09450 A83 2.09663 0.00000 0.00000 -0.00000 0.00000 2.09663 A84 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.12440 0.00000 0.00000 -0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00001 -0.00000 0.00001 3.13333 D5 -2.80375 0.00000 -0.00000 -0.00000 -0.00000 -2.80376 D6 -0.72374 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D114 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D119 3.13734 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00162 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.737696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709304 2.571359 2 9 0 -3.564329 -1.101366 1.742730 3 9 0 -7.000665 -1.092403 -1.427720 4 8 0 -0.861641 0.273312 -1.259799 5 7 0 -2.120078 2.033935 0.719849 6 7 0 1.546549 -1.026239 0.237135 7 7 0 -1.816541 2.732706 -0.393814 8 7 0 -3.498988 3.732993 0.722347 9 7 0 8.638056 0.955747 -1.671379 10 6 0 -1.551096 -0.214874 -0.139032 11 6 0 -0.886728 -1.567977 0.262910 12 6 0 -1.421541 0.801587 1.018281 13 6 0 -3.028171 -0.455077 -0.473506 14 6 0 -0.802811 -2.519067 -0.932061 15 6 0 0.476090 -1.389272 0.874508 16 6 0 -3.962144 -0.883077 0.470048 17 6 0 -3.505831 -0.255427 -1.770189 18 6 0 2.646855 -0.972245 1.061827 19 6 0 -5.298111 -1.104210 0.181657 20 6 0 -4.838141 -0.464455 -2.111021 21 6 0 -3.125313 2.640833 1.368288 22 6 0 2.399012 -1.310594 2.369013 23 6 0 -5.713738 -0.885726 -1.123053 24 6 0 3.941200 -0.567680 0.495455 25 6 0 -2.673237 3.739743 -0.348575 26 6 0 5.121315 -0.598922 1.252625 27 6 0 4.005400 -0.136988 -0.837285 28 6 0 6.329452 -0.207883 0.701074 29 6 0 5.208880 0.255691 -1.400043 30 6 0 6.380252 0.223360 -0.632129 31 6 0 7.625017 0.627095 -1.205542 32 1 0 -1.531946 -2.012263 1.027366 33 1 0 -0.362442 1.029536 1.164153 34 1 0 -1.834790 0.404889 1.945653 35 1 0 -0.143719 -2.105475 -1.696712 36 1 0 -1.792619 -2.678757 -1.367351 37 1 0 -0.405900 -3.486476 -0.613702 38 1 0 -1.052403 1.228909 -1.322076 39 1 0 -2.797173 0.066016 -2.525147 40 1 0 -5.986652 -1.434881 0.949990 41 1 0 -5.197094 -0.306521 -3.121703 42 1 0 -3.540193 2.262376 2.292239 43 1 0 3.081812 -1.342870 3.205987 44 1 0 -2.693174 4.502171 -1.115188 45 1 0 5.103095 -0.938042 2.283139 46 1 0 3.092999 -0.114387 -1.422590 47 1 0 7.237083 -0.236657 1.294419 48 1 0 5.248616 0.589033 -2.431660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740790 4.675493 0.000000 4 O 4.603983 4.267252 6.291342 0.000000 5 N 5.065646 3.600313 6.181113 2.932995 0.000000 6 N 2.560129 5.328559 8.708099 3.119139 4.800191 7 N 5.924194 4.724372 6.524995 2.776757 1.349319 8 N 7.146111 4.941303 6.337900 4.780574 2.188195 9 N 9.347200 12.836902 15.774153 9.533067 11.073297 10 C 3.855042 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094696 6.361181 2.389481 3.834542 12 C 3.663294 2.955942 6.379400 2.404623 1.447652 13 C 5.009704 2.369991 4.134902 2.417159 2.905840 14 C 3.915605 4.097605 6.379220 2.812162 5.019345 15 C 1.747907 4.142666 7.828809 3.018109 4.299110 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249033 3.613811 3.609942 2.744413 3.655376 18 C 2.535926 6.249728 9.964282 4.387585 5.646035 19 C 6.528527 2.333015 2.342845 4.863910 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652273 21 C 5.947002 3.786423 6.064080 4.199549 1.341379 22 C 1.711330 5.999786 10.139857 5.129219 5.858992 23 C 7.487970 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627154 11.121976 5.182227 6.599837 25 C 7.065195 5.348265 6.575775 4.016012 2.087414 26 C 4.701655 8.713958 12.424579 6.547430 7.723571 27 C 4.970653 8.055265 11.063222 4.902545 6.682742 28 C 6.075740 9.988506 13.527976 7.469163 8.741890 29 C 6.288124 9.417421 12.283774 6.072167 7.833882 30 C 6.762371 10.309682 13.468969 7.269215 8.795546 31 C 8.187134 11.699630 14.728089 8.494203 10.032607 32 H 2.769451 2.339243 6.064690 3.302164 4.100266 33 H 3.273012 3.889418 7.435484 2.587782 2.072561 34 H 3.395231 2.302452 6.348841 3.352500 2.058586 35 H 4.378011 4.953642 6.936597 2.522882 5.184638 36 H 4.785767 3.911486 5.444622 3.097257 5.164600 37 H 3.825234 4.606212 7.062941 3.842024 5.932259 38 H 5.199059 4.597063 6.386037 0.976439 2.440790 39 H 6.456637 4.490666 4.496179 2.321715 3.855017 40 H 6.931658 2.570471 2.607492 5.836679 5.199619 41 H 8.349400 5.192342 2.596162 4.753845 5.450072 42 H 5.850917 3.408417 6.088309 4.873191 2.131038 43 H 2.446998 6.809599 11.099113 6.173015 6.681568 44 H 8.000543 6.350293 7.067631 4.610712 3.128576 45 H 4.433104 8.685791 12.660779 7.042576 7.965598 46 H 4.898828 7.437297 10.140936 3.976932 6.031708 47 H 6.776344 10.845239 14.520875 8.507258 9.645838 48 H 7.111679 9.897018 12.404838 6.229621 8.143549 6 7 8 9 10 6 N 0.000000 7 N 5.083123 0.000000 8 N 6.952925 2.253224 0.000000 9 N 7.606587 10.681215 12.678756 0.000000 10 C 3.224163 2.970455 4.485745 10.370018 0.000000 11 C 2.492986 4.448788 5.927501 10.041522 1.560074 12 C 3.572212 2.424718 3.605066 10.414102 1.545752 13 C 4.664687 3.411211 4.380829 11.812120 1.533402 14 C 3.019114 5.375731 7.006760 10.087165 2.549144 15 C 1.297660 4.884209 6.485522 8.865571 2.552638 16 C 5.515474 4.292291 4.646103 12.912476 2.575000 17 C 5.490906 3.698249 4.703220 12.204536 2.546233 18 C 1.376119 5.980590 7.747638 6.861637 4.431531 19 C 6.845329 5.212909 5.189192 14.208938 3.864437 20 C 6.825959 4.722363 5.238309 13.557956 3.841314 21 C 6.045927 2.196891 1.322757 12.266048 3.592385 22 C 2.313537 6.461607 7.933201 7.770891 4.805647 23 C 7.387938 5.367773 5.444555 14.479837 4.329657 24 C 2.451807 6.695889 8.596724 5.392259 5.540069 25 C 6.392514 1.322913 1.352326 11.723728 4.116078 26 C 3.740691 7.870473 9.662106 4.830555 6.826806 27 C 2.826852 6.505905 8.586328 4.832317 5.600738 28 C 4.874536 8.729435 10.589106 3.508878 7.925204 29 C 4.211456 7.516957 9.613695 3.510406 6.892667 30 C 5.067721 8.575606 10.571259 2.591161 7.958736 31 C 6.462399 9.707498 11.709263 1.162439 9.276175 32 H 3.327739 4.961399 6.080317 10.932578 2.142769 33 H 2.954627 2.728086 4.164348 9.436877 2.158644 34 H 4.049768 3.300329 3.916926 11.093551 2.193285 35 H 2.785950 5.282412 7.155235 9.300070 2.825147 36 H 4.056505 5.498389 6.956225 11.049934 2.763661 37 H 3.254035 6.380946 7.966991 10.131395 3.498595 38 H 3.777748 1.925353 4.054119 9.700599 1.932045 39 H 5.262237 3.551824 4.948280 11.501522 2.706502 40 H 7.577881 6.046852 5.739966 15.048879 4.727424 41 H 7.568125 5.301549 5.829062 13.968112 4.711478 42 H 6.396358 3.225999 2.151504 12.873511 4.000544 43 H 3.357286 7.318658 8.674087 7.742363 5.824549 44 H 7.096995 2.102349 2.148838 11.886262 4.950528 45 H 4.104014 8.277792 9.912138 5.632104 7.118156 46 H 2.444926 5.767833 7.928265 5.652853 4.819257 47 H 5.841530 9.676537 11.460742 3.490059 8.904345 48 H 4.841163 7.659281 9.815947 3.492966 7.220699 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069619 0.000000 15 C 1.504414 2.901988 3.869071 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824103 4.485281 17 C 3.565947 3.638284 1.396210 3.623926 4.912812 18 C 3.671426 4.438493 5.901748 4.274160 2.218382 19 C 4.436438 4.399977 2.450150 4.842511 5.822602 20 C 4.739934 4.802973 2.440806 4.679238 6.165203 21 C 4.893589 2.531437 3.603651 6.108207 5.427308 22 C 3.911266 4.569727 6.185963 4.754910 2.436670 23 C 5.068174 5.084810 2.796362 5.178947 6.523633 24 C 4.935946 5.559427 7.037308 5.324599 3.581297 25 C 5.633597 3.473874 4.211662 6.558327 6.141741 26 C 6.165645 6.695170 8.331528 6.599627 4.727128 27 C 5.214505 5.811689 7.050152 5.366765 4.117581 28 C 7.356296 7.822885 9.434291 7.673192 5.973910 29 C 6.576291 7.078755 8.319416 6.637674 5.502616 30 C 7.537836 7.995384 9.434186 7.694625 6.303147 31 C 8.912042 9.317513 10.733005 9.000078 7.713592 32 H 1.094573 2.816029 2.629855 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144951 2.576366 34 H 2.760914 1.090029 2.831260 4.230336 3.115531 35 H 2.163581 4.177921 3.541202 1.090941 2.740125 36 H 2.170765 4.235768 2.696350 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093055 2.718628 38 H 3.219037 2.407517 2.731215 3.776470 3.743814 39 H 3.754064 3.871603 2.129349 3.632913 4.938600 40 H 5.147720 5.083964 3.426217 5.620479 6.463344 41 H 5.623712 5.711583 3.426258 5.385129 7.023324 42 H 5.082388 2.871509 3.911018 6.383696 5.610261 43 H 4.945876 5.446553 7.187402 5.796307 3.496818 44 H 6.481442 4.456799 5.009818 7.273568 6.979414 45 H 6.352647 6.870011 8.599410 6.907741 4.857677 46 H 4.559830 5.213246 6.203673 4.604393 3.708127 47 H 8.296549 8.725020 10.418672 8.649076 6.871381 48 H 7.039590 7.512540 8.569115 6.966264 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636040 6.810997 0.000000 19 C 1.384513 2.782517 7.994660 0.000000 20 C 2.757631 1.391011 8.145550 2.424299 0.000000 21 C 3.731631 4.287558 6.816610 4.489376 4.968117 22 C 6.652304 7.287903 1.372822 8.004550 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909676 7.790309 1.469619 9.260195 9.158669 25 C 4.868459 4.321525 7.245373 5.534888 5.046614 26 C 9.121535 9.147844 2.509727 10.486502 10.512991 27 C 8.108485 7.569869 2.479904 9.408989 8.940797 28 C 10.316308 10.141114 3.778348 11.673620 11.519064 29 C 9.428771 8.737530 3.759335 10.712047 10.097858 30 C 10.459644 9.962884 4.270505 11.781716 11.336338 31 C 11.804683 11.180047 5.699206 13.112169 12.543592 32 H 2.737065 3.848247 4.306414 3.965322 4.814157 33 H 4.134940 4.488027 3.615724 5.466168 5.743749 34 H 2.891695 4.127454 4.771036 4.169371 5.121765 35 H 4.557354 3.838212 4.084244 5.576608 4.990211 36 H 3.362639 2.994979 5.340601 4.143319 3.838148 37 H 4.538620 4.624576 4.295121 5.499228 5.569500 38 H 4.017311 2.902304 4.920628 5.072543 4.221579 39 H 3.350989 1.084197 6.601651 3.866640 2.149059 40 H 2.152548 3.865870 8.646617 1.083406 3.410365 41 H 3.841639 2.165542 8.914743 3.399809 1.084098 42 H 3.659549 4.779522 7.089164 4.344967 5.339380 43 H 7.570607 8.327178 2.219003 8.912163 9.579554 44 H 5.755358 4.870747 7.951385 6.316566 5.500904 45 H 9.244939 9.539866 2.743336 10.612678 10.879389 46 H 7.344931 6.609484 2.665950 8.600237 7.968656 47 H 11.248117 11.171499 4.654609 12.614356 12.548305 48 H 9.768578 8.819920 4.627223 10.996815 10.146690 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034218 8.842610 0.000000 24 C 7.809738 2.537811 9.794823 0.000000 25 C 2.087964 7.656297 5.589224 7.938328 0.000000 26 C 8.860940 3.027166 11.096147 1.402481 9.063272 27 C 7.964164 3.773351 9.752123 1.402074 7.737704 28 C 9.897117 4.409801 12.199399 2.423938 9.886046 29 C 9.100073 4.955238 10.985588 2.424430 8.681703 30 C 10.010075 5.216334 12.154656 2.801100 9.716533 31 C 11.236073 6.621421 13.424523 4.229821 10.792451 32 H 4.930147 4.212456 4.835367 5.685515 6.023398 33 H 3.204904 3.814907 6.126655 4.638921 3.869540 34 H 2.645420 4.587722 5.111642 6.034155 4.133730 35 H 6.388394 4.860806 5.730793 4.884360 6.510185 36 H 6.128445 5.779451 4.318543 6.387752 6.558242 37 H 6.990522 4.636656 5.932662 5.352278 7.578215 38 H 3.678117 5.655570 5.122434 5.609565 3.143103 39 H 4.679337 7.269676 3.373134 7.411564 4.271896 40 H 4.997367 8.505788 2.161842 9.976016 6.280264 41 H 5.756666 9.426396 2.144062 9.831605 5.516552 42 H 1.081222 6.931534 5.128262 8.198103 3.147717 43 H 7.601015 1.080641 9.813831 2.947279 8.460996 44 H 3.133524 8.476923 6.176836 8.503674 1.081383 45 H 9.019535 2.730977 11.340581 2.164020 9.448753 46 H 7.351710 4.035936 8.845524 2.145650 7.018355 47 H 10.754751 5.070999 13.190498 3.407457 10.803964 48 H 9.421898 5.897057 11.138248 3.408125 8.776216 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136430 8.072412 7.514963 8.387777 33 H 5.721127 4.944145 6.821076 6.181712 7.024277 34 H 7.062246 6.492010 8.281262 7.799310 8.611900 35 H 6.220038 4.672124 7.159062 5.857767 7.008495 36 H 7.680656 6.352840 8.737942 7.591643 8.703945 37 H 6.509321 5.543341 7.605443 6.793225 7.734021 38 H 6.934323 5.261374 7.787765 6.336947 7.532032 39 H 8.798645 7.011782 9.683945 8.086947 9.371947 40 H 11.143489 10.233278 12.379576 11.563763 12.577487 41 H 11.211147 9.483312 12.144324 10.562409 11.853847 42 H 9.180934 8.513920 10.297760 9.705978 10.541572 43 H 2.920386 4.319168 4.255578 5.319335 5.297538 44 H 9.627768 8.152908 10.338819 8.975310 10.043337 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341278 3.261746 0.000000 34 H 9.973333 2.603380 1.780094 0.000000 35 H 8.249936 3.058834 4.249786 4.735871 0.000000 36 H 9.982320 2.499366 4.712255 4.526218 1.776515 37 H 9.042531 2.476769 4.853557 4.871831 1.774490 38 H 8.699045 4.031753 2.587881 3.459652 3.476230 39 H 10.520371 4.305855 4.524071 4.585746 3.527392 40 H 13.934691 4.492634 6.144180 4.649092 6.449387 41 H 12.998071 5.792895 6.597535 6.122850 5.550084 42 H 11.813997 4.889325 3.590345 2.545345 6.820989 43 H 6.631973 5.145993 4.654061 5.368061 5.917945 44 H 11.022225 6.955345 4.763076 5.185874 7.106256 45 H 4.580463 6.837741 5.915707 7.074717 6.688137 46 H 4.597401 5.567255 4.465408 5.991478 3.809976 47 H 2.673269 8.950976 7.705388 9.117816 8.180195 48 H 2.674341 8.044105 6.678913 8.328830 6.072708 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977414 4.811924 0.000000 39 H 3.143787 4.689563 2.417420 0.000000 40 H 4.950476 6.148086 6.050196 4.949954 0.000000 41 H 4.505075 6.273573 4.772281 2.500857 4.298288 42 H 6.392293 7.163629 4.507819 5.346334 4.632117 43 H 6.816164 5.599036 6.648995 8.330265 9.345322 44 H 7.241568 8.324757 3.667312 4.655993 7.096516 45 H 7.994188 6.725714 7.455428 9.302794 11.180637 46 H 5.517998 4.926213 4.358773 5.995190 9.476967 47 H 9.725451 8.521587 8.815300 10.740903 13.282378 48 H 7.835189 7.203353 6.429887 8.063312 11.906428 41 42 43 44 45 41 H 0.000000 42 H 6.217341 0.000000 43 H 10.471579 7.594978 0.000000 44 H 5.780938 4.164694 9.283723 0.000000 45 H 11.649251 9.216789 2.258566 10.095858 0.000000 46 H 8.464605 7.965437 4.788843 7.408569 4.295500 47 H 13.195294 11.108127 4.705749 11.263778 2.454264 48 H 10.506713 10.117235 6.341163 8.950852 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off 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 0.0626004 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7325101505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2519 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000462 -0.000002321 -0.000001500 2 9 0.000000333 -0.000001744 -0.000000348 3 9 -0.000000171 0.000000985 0.000000253 4 8 -0.000000210 0.000001102 0.000000460 5 7 0.000000139 -0.000000826 0.000002202 6 7 0.000000235 -0.000000147 -0.000001053 7 7 -0.000000201 0.000000271 0.000002914 8 7 0.000000010 -0.000000757 0.000003920 9 7 -0.000000263 0.000001872 -0.000000511 10 6 0.000000013 0.000000059 0.000000125 11 6 0.000000084 -0.000000275 -0.000001213 12 6 0.000000113 -0.000000952 0.000001036 13 6 -0.000000044 0.000000293 0.000000193 14 6 -0.000000053 0.000000775 -0.000002055 15 6 0.000000268 -0.000000803 -0.000001287 16 6 0.000000105 -0.000000637 0.000000021 17 6 -0.000000335 0.000001443 0.000000347 18 6 0.000000177 -0.000000865 -0.000001262 19 6 0.000000053 -0.000000401 -0.000000078 20 6 -0.000000330 0.000001689 0.000000481 21 6 0.000000096 -0.000001383 0.000002996 22 6 0.000000483 -0.000002039 -0.000001635 23 6 -0.000000136 0.000000762 0.000000202 24 6 0.000000032 -0.000000316 -0.000001096 25 6 -0.000000291 0.000000200 0.000003962 26 6 0.000000171 -0.000000956 -0.000001336 27 6 -0.000000152 0.000000900 -0.000000633 28 6 0.000000144 -0.000000414 -0.000001134 29 6 -0.000000308 0.000001469 -0.000000554 30 6 -0.000000091 0.000000818 -0.000000766 31 6 -0.000000249 0.000001390 -0.000000594 32 1 0.000000215 -0.000001015 -0.000001481 33 1 0.000000158 -0.000001097 0.000001071 34 1 0.000000296 -0.000001883 0.000000776 35 1 -0.000000179 0.000001530 -0.000001811 36 1 -0.000000130 0.000001144 -0.000002054 37 1 0.000000049 0.000000523 -0.000003008 38 1 -0.000000277 0.000001125 0.000001386 39 1 -0.000000417 0.000002156 0.000000610 40 1 0.000000220 -0.000001129 -0.000000228 41 1 -0.000000496 0.000002592 0.000000679 42 1 0.000000261 -0.000002272 0.000002759 43 1 0.000000566 -0.000002789 -0.000001652 44 1 -0.000000367 0.000000858 0.000004623 45 1 0.000000419 -0.000001872 -0.000001619 46 1 -0.000000206 0.000001413 -0.000000515 47 1 0.000000229 -0.000000895 -0.000001335 48 1 -0.000000422 0.000002419 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004623 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000029 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= -1.36D-10 DEPred=-4.74D-11 R= 2.86D+00 Trust test= 2.86D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00113 0.00211 0.00283 0.00358 0.00552 Eigenvalues --- 0.00567 0.00978 0.01230 0.01455 0.01530 Eigenvalues --- 0.01817 0.01903 0.01949 0.02065 0.02080 Eigenvalues --- 0.02136 0.02140 0.02150 0.02176 0.02191 Eigenvalues --- 0.02195 0.02205 0.02211 0.02230 0.02242 Eigenvalues --- 0.02254 0.02269 0.02277 0.02297 0.02447 Eigenvalues --- 0.02517 0.02563 0.02791 0.02937 0.03866 Eigenvalues --- 0.04676 0.04925 0.05511 0.05613 0.05703 Eigenvalues --- 0.05760 0.05823 0.06290 0.06617 0.06799 Eigenvalues --- 0.07204 0.08007 0.08486 0.09270 0.12101 Eigenvalues --- 0.13446 0.14728 0.15706 0.15966 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16031 0.16092 0.16187 0.16837 0.17278 Eigenvalues --- 0.17668 0.18844 0.19810 0.22004 0.22355 Eigenvalues --- 0.22699 0.23119 0.23371 0.23795 0.24154 Eigenvalues --- 0.24467 0.24693 0.24880 0.24971 0.25015 Eigenvalues --- 0.25226 0.25649 0.25859 0.26695 0.27465 Eigenvalues --- 0.28478 0.28685 0.29474 0.30442 0.31211 Eigenvalues --- 0.32324 0.32931 0.34189 0.34446 0.34489 Eigenvalues --- 0.34531 0.34631 0.34800 0.34999 0.35207 Eigenvalues --- 0.35400 0.35411 0.35420 0.35484 0.35544 Eigenvalues --- 0.35603 0.35649 0.35795 0.35944 0.36010 Eigenvalues --- 0.36444 0.41399 0.41869 0.42422 0.42745 Eigenvalues --- 0.43069 0.44846 0.44963 0.45898 0.46308 Eigenvalues --- 0.46715 0.46976 0.47584 0.47722 0.47799 Eigenvalues --- 0.48708 0.48860 0.50149 0.50218 0.52195 Eigenvalues --- 0.53515 0.54083 0.56154 0.57236 0.61362 Eigenvalues --- 0.64112 0.66734 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.10761713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77963 0.22037 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.356203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709281 2.571367 2 9 0 -3.564332 -1.101368 1.742728 3 9 0 -7.000657 -1.092417 -1.427734 4 8 0 -0.861639 0.273321 -1.259791 5 7 0 -2.120089 2.033938 0.719853 6 7 0 1.546552 -1.026235 0.237137 7 7 0 -1.816550 2.732712 -0.393807 8 7 0 -3.499010 3.732987 0.722345 9 7 0 8.638063 0.955721 -1.671391 10 6 0 -1.551097 -0.214868 -0.139027 11 6 0 -0.886725 -1.567969 0.262916 12 6 0 -1.421548 0.801593 1.018287 13 6 0 -3.028170 -0.455075 -0.473506 14 6 0 -0.802806 -2.519060 -0.932054 15 6 0 0.476092 -1.389261 0.874514 16 6 0 -3.962144 -0.883080 0.470044 17 6 0 -3.505826 -0.255427 -1.770190 18 6 0 2.646858 -0.972237 1.061829 19 6 0 -5.298109 -1.104218 0.181649 20 6 0 -4.838134 -0.464460 -2.111027 21 6 0 -3.125332 2.640829 1.368287 22 6 0 2.399014 -1.310575 2.369017 23 6 0 -5.713733 -0.885735 -1.123063 24 6 0 3.941204 -0.567679 0.495454 25 6 0 -2.673252 3.739744 -0.348572 26 6 0 5.121323 -0.598942 1.252617 27 6 0 4.005400 -0.136974 -0.837281 28 6 0 6.329460 -0.207910 0.701063 29 6 0 5.208881 0.255698 -1.400042 30 6 0 6.380257 0.223346 -0.632136 31 6 0 7.625024 0.627075 -1.205552 32 1 0 -1.531943 -2.012256 1.027372 33 1 0 -0.362451 1.029545 1.164162 34 1 0 -1.834799 0.404893 1.945658 35 1 0 -0.143717 -2.105467 -1.696706 36 1 0 -1.792615 -2.678755 -1.367342 37 1 0 -0.405892 -3.486467 -0.613694 38 1 0 -1.052404 1.228917 -1.322068 39 1 0 -2.797167 0.066020 -2.525146 40 1 0 -5.986652 -1.434892 0.949979 41 1 0 -5.197084 -0.306527 -3.121710 42 1 0 -3.540216 2.262369 2.292235 43 1 0 3.081815 -1.342845 3.205992 44 1 0 -2.693189 4.502172 -1.115184 45 1 0 5.103105 -0.938076 2.283126 46 1 0 3.092996 -0.114358 -1.422581 47 1 0 7.237095 -0.236701 1.294402 48 1 0 5.248614 0.589051 -2.431656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432253 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603977 4.267252 6.291342 0.000000 5 N 5.065640 3.600313 6.181114 2.932995 0.000000 6 N 2.560129 5.328563 8.708098 3.119139 4.800201 7 N 5.924187 4.724373 6.524998 2.776758 1.349319 8 N 7.146106 4.941299 6.337894 4.780573 2.188195 9 N 9.347199 12.836911 15.774151 9.533071 11.073321 10 C 3.855039 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361180 2.389481 3.834542 12 C 3.663289 2.955943 6.379401 2.404623 1.447652 13 C 5.009704 2.369991 4.134902 2.417160 2.905839 14 C 3.915608 4.097601 6.379214 2.812164 5.019345 15 C 1.747908 4.142669 7.828809 3.018106 4.299112 16 C 5.222584 1.351158 3.588586 3.733996 3.458983 17 C 6.249032 3.613811 3.609941 2.744413 3.655376 18 C 2.535926 6.249735 9.964282 4.387583 5.646044 19 C 6.528531 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652273 21 C 5.946998 3.786419 6.064075 4.199547 1.341379 22 C 1.711330 5.999793 10.139859 5.129215 5.858994 23 C 7.487972 3.588757 1.338551 4.990482 4.983483 24 C 3.976784 7.627162 11.121975 5.182227 6.599852 25 C 7.065189 5.348263 6.575774 4.016011 2.087414 26 C 4.701655 8.713968 12.424581 6.547433 7.723596 27 C 4.970653 8.055269 11.063219 4.902543 6.682750 28 C 6.075740 9.988517 13.527977 7.469166 8.741917 29 C 6.288124 9.417426 12.283770 6.072166 7.833894 30 C 6.762370 10.309690 13.468968 7.269217 8.795567 31 C 8.187134 11.699639 14.728088 8.494206 10.032630 32 H 2.769452 2.339243 6.064692 3.302164 4.100264 33 H 3.273004 3.889418 7.435485 2.587781 2.072561 34 H 3.395228 2.302453 6.348843 3.352500 2.058586 35 H 4.378014 4.953638 6.936588 2.522883 5.184638 36 H 4.785769 3.911479 5.444614 3.097262 5.164600 37 H 3.825239 4.606210 7.062936 3.842025 5.932258 38 H 5.199053 4.597063 6.386037 0.976439 2.440789 39 H 6.456635 4.490666 4.496179 2.321715 3.855017 40 H 6.931662 2.570471 2.607492 5.836679 5.199619 41 H 8.349399 5.192342 2.596162 4.753846 5.450072 42 H 5.850915 3.408410 6.088301 4.873189 2.131038 43 H 2.446998 6.809605 11.099116 6.173009 6.681568 44 H 8.000536 6.350293 7.067631 4.610712 3.128576 45 H 4.433103 8.685803 12.660781 7.042580 7.965628 46 H 4.898828 7.437298 10.140930 3.976926 6.031704 47 H 6.776344 10.845252 14.520877 8.507263 9.645870 48 H 7.111679 9.897021 12.404832 6.229619 8.143556 6 7 8 9 10 6 N 0.000000 7 N 5.083132 0.000000 8 N 6.952936 2.253224 0.000000 9 N 7.606587 10.681238 12.678790 0.000000 10 C 3.224166 2.970455 4.485742 10.370024 0.000000 11 C 2.492986 4.448788 5.927499 10.041521 1.560074 12 C 3.572222 2.424718 3.605066 10.414121 1.545752 13 C 4.664689 3.411211 4.380824 11.812124 1.533402 14 C 3.019110 5.375732 7.006757 10.087157 2.549144 15 C 1.297660 4.884210 6.485524 8.865571 2.552638 16 C 5.515476 4.292292 4.646098 12.912481 2.575000 17 C 5.490904 3.698251 4.703214 12.204535 2.546233 18 C 1.376119 5.980596 7.747650 6.861637 4.431533 19 C 6.845330 5.212911 5.189187 14.208941 3.864437 20 C 6.825957 4.722365 5.238303 13.557953 3.841314 21 C 6.045938 2.196891 1.322757 12.266080 3.592383 22 C 2.313537 6.461606 7.933205 7.770890 4.805646 23 C 7.387937 5.367775 5.444550 14.479837 4.329657 24 C 2.451807 6.695901 8.596743 5.392259 5.540073 25 C 6.392523 1.322913 1.352326 11.723758 4.116077 26 C 3.740690 7.870496 9.662139 4.830555 6.826812 27 C 2.826852 6.505910 8.586338 4.832317 5.600740 28 C 4.874535 8.729460 10.589143 3.508878 7.925212 29 C 4.211456 7.516966 9.613711 3.510406 6.892670 30 C 5.067721 8.575626 10.571287 2.591161 7.958741 31 C 6.462399 9.707520 11.709295 1.162439 9.276181 32 H 3.327738 4.961398 6.080313 10.932577 2.142769 33 H 2.954640 2.728085 4.164349 9.436899 2.158644 34 H 4.049778 3.300329 3.916926 11.093570 2.193285 35 H 2.785947 5.282413 7.155232 9.300063 2.825146 36 H 4.056502 5.498392 6.956221 11.049928 2.763662 37 H 3.254027 6.380948 7.966988 10.131381 3.498595 38 H 3.777751 1.925354 4.054118 9.700610 1.932044 39 H 5.262235 3.551825 4.948275 11.501519 2.706502 40 H 7.577882 6.046853 5.739961 15.048884 4.727424 41 H 7.568122 5.301551 5.829056 13.968106 4.711478 42 H 6.396370 3.225999 2.151505 12.873544 4.000540 43 H 3.357286 7.318654 8.674090 7.742362 5.824547 44 H 7.097004 2.102349 2.148838 11.886293 4.950527 45 H 4.104012 8.277818 9.912177 5.632104 7.118164 46 H 2.444928 5.767827 7.928261 5.652853 4.819255 47 H 5.841528 9.676567 11.460787 3.490059 8.904354 48 H 4.841164 7.659285 9.815956 3.492966 7.220700 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485282 17 C 3.565947 3.638284 1.396210 3.623924 4.912811 18 C 3.671426 4.438501 5.901750 4.274157 2.218382 19 C 4.436437 4.399977 2.450151 4.842505 5.822604 20 C 4.739933 4.802974 2.440806 4.679234 6.165202 21 C 4.893587 2.531437 3.603646 6.108204 5.427310 22 C 3.911266 4.569729 6.185964 4.754910 2.436670 23 C 5.068173 5.084811 2.796362 5.178941 6.523633 24 C 4.935945 5.559440 7.037310 5.324594 3.581296 25 C 5.633597 3.473874 4.211660 6.558326 6.141742 26 C 6.165644 6.695190 8.331532 6.599617 4.727127 27 C 5.214506 5.811696 7.050151 5.366765 4.117582 28 C 7.356294 7.822906 9.434296 7.673181 5.973909 29 C 6.576291 7.078765 8.319416 6.637672 5.502616 30 C 7.537835 7.995401 9.434189 7.694618 6.303147 31 C 8.912041 9.317531 10.733008 9.000071 7.713592 32 H 1.094573 2.816028 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576368 34 H 2.760915 1.090029 2.831260 4.230335 3.115534 35 H 2.163581 4.177923 3.541198 1.090941 2.740126 36 H 2.170765 4.235769 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093056 2.718627 38 H 3.219037 2.407517 2.731215 3.776472 3.743812 39 H 3.754064 3.871603 2.129349 3.632912 4.938598 40 H 5.147719 5.083965 3.426217 5.620473 6.463345 41 H 5.623711 5.711583 3.426258 5.385125 7.023322 42 H 5.082385 2.871508 3.911012 6.383691 5.610264 43 H 4.945876 5.446553 7.187402 5.796308 3.496818 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352644 6.870034 8.599416 6.907727 4.857675 46 H 4.559832 5.213244 6.203669 4.604399 3.708128 47 H 8.296547 8.725044 10.418678 8.649063 6.871380 48 H 7.039591 7.512546 8.569114 6.966265 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731626 4.287553 6.816622 4.489371 4.968112 22 C 6.652307 7.287902 1.372822 8.004553 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909680 7.790308 1.469619 9.260197 9.158667 25 C 4.868457 4.321523 7.245382 5.534887 5.046612 26 C 9.121542 9.147844 2.509726 10.486507 10.512990 27 C 8.108485 7.569866 2.479903 9.408988 8.940793 28 C 10.316315 10.141114 3.778347 11.673625 11.519064 29 C 9.428772 8.737527 3.759335 10.712047 10.097854 30 C 10.459648 9.962883 4.270504 11.781719 11.336335 31 C 11.804688 11.180046 5.699206 13.112172 12.543589 32 H 2.737066 3.848248 4.306414 3.965323 4.814158 33 H 4.134940 4.488026 3.615735 5.466169 5.743749 34 H 2.891696 4.127454 4.771047 4.169372 5.121766 35 H 4.557349 3.838206 4.084242 5.576601 4.990202 36 H 3.362632 2.994979 5.340598 4.143311 3.838145 37 H 4.538617 4.624575 4.295115 5.499224 5.569498 38 H 4.017311 2.902304 4.920628 5.072543 4.221579 39 H 3.350989 1.084197 6.601649 3.866640 2.149058 40 H 2.152548 3.865870 8.646620 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659542 4.779516 7.089178 4.344959 5.339372 43 H 7.570611 8.327177 2.219003 8.912167 9.579553 44 H 5.755357 4.870745 7.951392 6.316565 5.500903 45 H 9.244947 9.539868 2.743335 10.612684 10.879390 46 H 7.344928 6.609477 2.665950 8.600234 7.968648 47 H 11.248126 11.171501 4.654609 12.614363 12.548306 48 H 9.768578 8.819915 4.627223 10.996813 10.146683 21 22 23 24 25 21 C 0.000000 22 C 6.865382 0.000000 23 C 5.034213 8.842611 0.000000 24 C 7.809757 2.537811 9.794823 0.000000 25 C 2.087964 7.656298 5.589223 7.938344 0.000000 26 C 8.860971 3.027166 11.096149 1.402481 9.063299 27 C 7.964174 3.773350 9.752120 1.402074 7.737711 28 C 9.897151 4.409801 12.199401 2.423938 9.886078 29 C 9.100088 4.955237 10.985585 2.424430 8.681716 30 C 10.010102 5.216333 12.154656 2.801100 9.716557 31 C 11.236103 6.621420 13.424523 4.229821 10.792479 32 H 4.930143 4.212457 4.835368 5.685515 6.023397 33 H 3.204905 3.814909 6.126656 4.638937 3.869540 34 H 2.645420 4.587727 5.111643 6.034169 4.133730 35 H 6.388391 4.860807 5.730784 4.884356 6.510184 36 H 6.128440 5.779451 4.318536 6.387748 6.558242 37 H 6.990520 4.636655 5.932659 5.352268 7.578214 38 H 3.678116 5.655566 5.122435 5.609569 3.143102 39 H 4.679333 7.269673 3.373134 7.411561 4.271893 40 H 4.997363 8.505793 2.161842 9.976020 6.280263 41 H 5.756661 9.426395 2.144062 9.831601 5.516550 42 H 1.081222 6.931542 5.128254 8.198124 3.147717 43 H 7.601019 1.080641 9.813833 2.947278 8.460995 44 H 3.133524 8.476923 6.176835 8.503688 1.081383 45 H 9.019572 2.730978 11.340584 2.164020 9.448786 46 H 7.351708 4.035934 8.845519 2.145650 7.018348 47 H 10.754792 5.070999 13.190501 3.407457 10.804002 48 H 9.421907 5.897056 11.138243 3.408125 8.776222 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805449 6.136431 8.072410 7.514963 8.387777 33 H 5.721151 4.944154 6.821102 6.181725 7.024297 34 H 7.062267 6.492018 8.281284 7.799320 8.611918 35 H 6.220029 4.672124 7.159053 5.857765 7.008489 36 H 7.680647 6.352841 8.737933 7.591642 8.703939 37 H 6.509302 5.543337 7.605425 6.793219 7.734007 38 H 6.934333 5.261374 7.787776 6.336950 7.532041 39 H 8.798644 7.011776 9.683944 8.086942 9.371945 40 H 11.143496 10.233278 12.379582 11.563764 12.577491 41 H 11.211145 9.483305 12.144321 10.562403 11.853842 42 H 9.180967 8.513932 10.297796 9.705994 10.541600 43 H 2.920387 4.319166 4.255578 5.319333 5.297537 44 H 9.627795 8.152913 10.338850 8.975321 10.043361 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341299 3.261744 0.000000 34 H 9.973351 2.603378 1.780094 0.000000 35 H 8.249930 3.058834 4.249789 4.735872 0.000000 36 H 9.982314 2.499366 4.712257 4.526216 1.776515 37 H 9.042517 2.476770 4.853558 4.871831 1.774490 38 H 8.699054 4.031753 2.587880 3.459652 3.476231 39 H 10.520369 4.305857 4.524070 4.585747 3.527387 40 H 13.934695 4.492634 6.144181 4.649093 6.449380 41 H 12.998066 5.792897 6.597535 6.122851 5.550076 42 H 11.814028 4.889320 3.590347 2.545344 6.820985 43 H 6.631972 5.145994 4.654060 5.368065 5.917947 44 H 11.022252 6.955344 4.763076 5.185874 7.106255 45 H 4.580463 6.837737 5.915734 7.074741 6.688125 46 H 4.597401 5.567257 4.465408 5.991479 3.809983 47 H 2.673269 8.950974 7.705416 9.117842 8.180183 48 H 2.674341 8.044106 6.678921 8.328837 6.072710 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143791 4.689564 2.417420 0.000000 40 H 4.950466 6.148082 6.050196 4.949954 0.000000 41 H 4.505073 6.273571 4.772281 2.500857 4.298288 42 H 6.392285 7.163625 4.507817 5.346328 4.632109 43 H 6.816165 5.599037 6.648989 8.330262 9.345328 44 H 7.241569 8.324757 3.667312 4.655991 7.096515 45 H 7.994175 6.725691 7.455440 9.302794 11.180645 46 H 5.518005 4.926219 4.358765 5.995182 9.476964 47 H 9.725439 8.521564 8.815314 10.740903 13.282386 48 H 7.835191 7.203351 6.429887 8.063305 11.906427 41 42 43 44 45 41 H 0.000000 42 H 6.217334 0.000000 43 H 10.471578 7.594986 0.000000 44 H 5.780937 4.164694 9.283720 0.000000 45 H 11.649249 9.216828 2.258569 10.095891 0.000000 46 H 8.464597 7.965437 4.788841 7.408561 4.295500 47 H 13.195292 11.108170 4.705750 11.263817 2.454264 48 H 10.506705 10.117246 6.341161 8.950857 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322961532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2415 907. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3305 2878. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000458 -0.000002314 -0.000001655 2 9 0.000000330 -0.000001741 -0.000000321 3 9 -0.000000223 0.000000981 0.000000250 4 8 -0.000000236 0.000001053 0.000000418 5 7 -0.000000112 -0.000000725 0.000002421 6 7 0.000000174 -0.000000141 -0.000001095 7 7 -0.000000076 0.000000255 0.000002721 8 7 0.000000033 -0.000000893 0.000004082 9 7 -0.000000375 0.000001839 -0.000000461 10 6 0.000000018 -0.000000051 0.000000208 11 6 0.000000021 -0.000000200 -0.000001191 12 6 0.000000145 -0.000001003 0.000001008 13 6 -0.000000099 0.000000307 0.000000050 14 6 -0.000000034 0.000000754 -0.000002105 15 6 0.000000203 -0.000000831 -0.000001205 16 6 0.000000080 -0.000000629 -0.000000042 17 6 -0.000000243 0.000001444 0.000000495 18 6 0.000000102 -0.000000875 -0.000001286 19 6 0.000000095 -0.000000396 -0.000000029 20 6 -0.000000381 0.000001679 0.000000479 21 6 0.000000137 -0.000001424 0.000002999 22 6 0.000000521 -0.000002082 -0.000001450 23 6 -0.000000090 0.000000781 0.000000193 24 6 0.000000144 -0.000000291 -0.000001071 25 6 -0.000000293 0.000000227 0.000003940 26 6 0.000000212 -0.000000942 -0.000001321 27 6 -0.000000177 0.000000894 -0.000000688 28 6 0.000000070 -0.000000432 -0.000000975 29 6 -0.000000347 0.000001444 -0.000000605 30 6 -0.000000176 0.000000817 -0.000000769 31 6 0.000000035 0.000001474 -0.000000726 32 1 0.000000272 -0.000001015 -0.000001484 33 1 0.000000150 -0.000001069 0.000001086 34 1 0.000000304 -0.000001870 0.000000737 35 1 -0.000000193 0.000001523 -0.000001796 36 1 -0.000000111 0.000001155 -0.000002044 37 1 0.000000039 0.000000525 -0.000003006 38 1 -0.000000254 0.000001184 0.000001371 39 1 -0.000000403 0.000002148 0.000000611 40 1 0.000000216 -0.000001131 -0.000000233 41 1 -0.000000510 0.000002597 0.000000653 42 1 0.000000289 -0.000002203 0.000002680 43 1 0.000000585 -0.000002780 -0.000001655 44 1 -0.000000358 0.000000878 0.000004587 45 1 0.000000418 -0.000001847 -0.000001621 46 1 -0.000000212 0.000001382 -0.000000543 47 1 0.000000260 -0.000000857 -0.000001325 48 1 -0.000000408 0.000002401 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004587 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000039 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= -1.41D-11 DEPred=-4.36D-12 R= 3.24D+00 Trust test= 3.24D+00 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00084 0.00182 0.00306 0.00360 0.00557 Eigenvalues --- 0.00591 0.00983 0.01238 0.01492 0.01531 Eigenvalues --- 0.01820 0.01912 0.01974 0.02067 0.02080 Eigenvalues --- 0.02136 0.02144 0.02169 0.02176 0.02194 Eigenvalues --- 0.02195 0.02208 0.02211 0.02237 0.02244 Eigenvalues --- 0.02253 0.02271 0.02279 0.02293 0.02458 Eigenvalues --- 0.02519 0.02557 0.02769 0.02924 0.03900 Eigenvalues --- 0.04834 0.04935 0.05522 0.05621 0.05699 Eigenvalues --- 0.05763 0.05851 0.06367 0.06623 0.06831 Eigenvalues --- 0.07400 0.08123 0.08497 0.09321 0.12524 Eigenvalues --- 0.14138 0.14841 0.15663 0.15963 0.15997 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16010 Eigenvalues --- 0.16031 0.16075 0.16205 0.16861 0.17170 Eigenvalues --- 0.17739 0.18918 0.20077 0.22011 0.22356 Eigenvalues --- 0.22740 0.23146 0.23379 0.23946 0.24177 Eigenvalues --- 0.24434 0.24690 0.24904 0.24989 0.25017 Eigenvalues --- 0.25146 0.25662 0.25864 0.26620 0.27379 Eigenvalues --- 0.28554 0.28747 0.29512 0.30467 0.31417 Eigenvalues --- 0.32439 0.33021 0.34166 0.34453 0.34479 Eigenvalues --- 0.34528 0.34641 0.34805 0.35104 0.35301 Eigenvalues --- 0.35404 0.35413 0.35443 0.35489 0.35540 Eigenvalues --- 0.35604 0.35656 0.35800 0.35961 0.36027 Eigenvalues --- 0.36372 0.41442 0.41799 0.42553 0.42707 Eigenvalues --- 0.43069 0.44776 0.45051 0.45886 0.46308 Eigenvalues --- 0.46718 0.46965 0.47624 0.47727 0.47860 Eigenvalues --- 0.48567 0.48794 0.50066 0.50224 0.52495 Eigenvalues --- 0.53531 0.54099 0.56490 0.57200 0.61519 Eigenvalues --- 0.64174 0.66714 1.26926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.37971052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36320 0.63680 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 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3.14079 D98 -0.00241 -0.00000 -0.00000 0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 -0.00000 0.00000 -0.00000 -0.00180 D100 3.13818 0.00000 -0.00000 0.00000 -0.00000 3.13818 D101 -3.13666 0.00000 0.00000 -0.00000 -0.00000 -3.13666 D102 0.01225 -0.00000 -0.00000 -0.00000 -0.00000 0.01225 D103 0.00435 0.00000 -0.00000 -0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 -0.00000 -0.00000 -0.00000 -3.12992 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 -0.00000 -0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14008 -0.00000 0.00000 -0.00000 0.00000 3.14008 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 -0.00000 0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 -0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 -0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00162 D122 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.723491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709291 2.571363 2 9 0 -3.564331 -1.101369 1.742729 3 9 0 -7.000661 -1.092410 -1.427727 4 8 0 -0.861641 0.273318 -1.259795 5 7 0 -2.120085 2.033936 0.719852 6 7 0 1.546551 -1.026237 0.237136 7 7 0 -1.816546 2.732709 -0.393809 8 7 0 -3.499000 3.732989 0.722347 9 7 0 8.638061 0.955731 -1.671386 10 6 0 -1.551097 -0.214870 -0.139029 11 6 0 -0.886726 -1.567973 0.262912 12 6 0 -1.421545 0.801590 1.018285 13 6 0 -3.028171 -0.455076 -0.473506 14 6 0 -0.802808 -2.519063 -0.932059 15 6 0 0.476091 -1.389266 0.874511 16 6 0 -3.962144 -0.883079 0.470046 17 6 0 -3.505829 -0.255426 -1.770189 18 6 0 2.646856 -0.972240 1.061828 19 6 0 -5.298110 -1.104215 0.181652 20 6 0 -4.838138 -0.464457 -2.111024 21 6 0 -3.125324 2.640830 1.368289 22 6 0 2.399013 -1.310583 2.369015 23 6 0 -5.713735 -0.885730 -1.123058 24 6 0 3.941202 -0.567679 0.495454 25 6 0 -2.673246 3.739743 -0.348572 26 6 0 5.121319 -0.598929 1.252622 27 6 0 4.005401 -0.136984 -0.837284 28 6 0 6.329456 -0.207895 0.701070 29 6 0 5.208882 0.255691 -1.400043 30 6 0 6.380255 0.223351 -0.632133 31 6 0 7.625022 0.627082 -1.205548 32 1 0 -1.531944 -2.012259 1.027368 33 1 0 -0.362447 1.029540 1.164158 34 1 0 -1.834795 0.404890 1.945656 35 1 0 -0.143718 -2.105469 -1.696710 36 1 0 -1.792616 -2.678755 -1.367347 37 1 0 -0.405895 -3.486470 -0.613699 38 1 0 -1.052404 1.228914 -1.322071 39 1 0 -2.797170 0.066020 -2.525146 40 1 0 -5.986652 -1.434888 0.949984 41 1 0 -5.197089 -0.306522 -3.121707 42 1 0 -3.540206 2.262371 2.292237 43 1 0 3.081813 -1.342856 3.205989 44 1 0 -2.693182 4.502172 -1.115184 45 1 0 5.103100 -0.938054 2.283134 46 1 0 3.092999 -0.114377 -1.422587 47 1 0 7.237089 -0.236676 1.294412 48 1 0 5.248617 0.589036 -2.431660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603980 4.267252 6.291342 0.000000 5 N 5.065641 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328561 8.708099 3.119139 4.800197 7 N 5.924189 4.724373 6.524996 2.776758 1.349319 8 N 7.146107 4.941302 6.337896 4.780573 2.188195 9 N 9.347200 12.836908 15.774153 9.533070 11.073312 10 C 3.855040 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094696 6.361181 2.389481 3.834542 12 C 3.663290 2.955943 6.379400 2.404623 1.447652 13 C 5.009704 2.369991 4.134902 2.417160 2.905840 14 C 3.915607 4.097603 6.379217 2.812163 5.019345 15 C 1.747907 4.142668 7.828809 3.018107 4.299111 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249032 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249732 9.964282 4.387584 5.646040 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946999 3.786421 6.064077 4.199548 1.341379 22 C 1.711330 5.999789 10.139858 5.129217 5.858992 23 C 7.487970 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627158 11.121976 5.182227 6.599845 25 C 7.065191 5.348265 6.575774 4.016011 2.087414 26 C 4.701655 8.713963 12.424580 6.547431 7.723584 27 C 4.970653 8.055268 11.063221 4.902546 6.682749 28 C 6.075740 9.988511 13.527977 7.469165 8.741904 29 C 6.288124 9.417424 12.283773 6.072168 7.833892 30 C 6.762370 10.309687 13.468969 7.269217 8.795559 31 C 8.187134 11.699636 14.728089 8.494206 10.032622 32 H 2.769451 2.339243 6.064691 3.302164 4.100265 33 H 3.273006 3.889418 7.435485 2.587782 2.072561 34 H 3.395229 2.302452 6.348842 3.352500 2.058586 35 H 4.378013 4.953640 6.936593 2.522883 5.184638 36 H 4.785768 3.911482 5.444618 3.097260 5.164600 37 H 3.825237 4.606211 7.062939 3.842024 5.932258 38 H 5.199055 4.597063 6.386037 0.976439 2.440789 39 H 6.456636 4.490666 4.496179 2.321715 3.855016 40 H 6.931659 2.570471 2.607492 5.836679 5.199619 41 H 8.349399 5.192342 2.596162 4.753845 5.450071 42 H 5.850915 3.408414 6.088304 4.873190 2.131038 43 H 2.446998 6.809602 11.099115 6.173012 6.681567 44 H 8.000538 6.350294 7.067631 4.610712 3.128576 45 H 4.433103 8.685796 12.660780 7.042577 7.965611 46 H 4.898828 7.437299 10.140935 3.976931 6.031711 47 H 6.776344 10.845245 14.520877 8.507261 9.645854 48 H 7.111679 9.897021 12.404836 6.229622 8.143557 6 7 8 9 10 6 N 0.000000 7 N 5.083128 0.000000 8 N 6.952931 2.253224 0.000000 9 N 7.606587 10.681229 12.678777 0.000000 10 C 3.224165 2.970455 4.485743 10.370022 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572218 2.424718 3.605066 10.414114 1.545752 13 C 4.664688 3.411211 4.380826 11.812123 1.533402 14 C 3.019111 5.375731 7.006759 10.087161 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515475 4.292292 4.646101 12.912480 2.575000 17 C 5.490906 3.698250 4.703216 12.204537 2.546234 18 C 1.376119 5.980593 7.747644 6.861637 4.431532 19 C 6.845330 5.212910 5.189190 14.208940 3.864437 20 C 6.825958 4.722363 5.238304 13.557956 3.841314 21 C 6.045933 2.196891 1.322757 12.266067 3.592384 22 C 2.313537 6.461605 7.933202 7.770890 4.805646 23 C 7.387938 5.367774 5.444552 14.479838 4.329657 24 C 2.451807 6.695896 8.596735 5.392259 5.540072 25 C 6.392519 1.322913 1.352325 11.723746 4.116078 26 C 3.740691 7.870484 9.662122 4.830556 6.826809 27 C 2.826852 6.505910 8.586337 4.832317 5.600740 28 C 4.874535 8.729448 10.589125 3.508878 7.925208 29 C 4.211456 7.516965 9.613707 3.510406 6.892670 30 C 5.067721 8.575618 10.571275 2.591161 7.958740 31 C 6.462399 9.707512 11.709283 1.162439 9.276179 32 H 3.327739 4.961398 6.080315 10.932578 2.142769 33 H 2.954635 2.728085 4.164349 9.436891 2.158644 34 H 4.049774 3.300329 3.916926 11.093563 2.193285 35 H 2.785949 5.282412 7.155233 9.300066 2.825146 36 H 4.056504 5.498391 6.956223 11.049930 2.763662 37 H 3.254031 6.380947 7.966989 10.131387 3.498595 38 H 3.777750 1.925353 4.054118 9.700606 1.932044 39 H 5.262237 3.551824 4.948277 11.501522 2.706502 40 H 7.577882 6.046853 5.739964 15.048882 4.727424 41 H 7.568124 5.301550 5.829057 13.968110 4.711478 42 H 6.396365 3.225999 2.151505 12.873531 4.000542 43 H 3.357286 7.318654 8.674087 7.742363 5.824548 44 H 7.097000 2.102349 2.148838 11.886281 4.950528 45 H 4.104013 8.277803 9.912155 5.632104 7.118160 46 H 2.444927 5.767834 7.928267 5.652853 4.819258 47 H 5.841529 9.676551 11.460764 3.490059 8.904349 48 H 4.841164 7.659288 9.815957 3.492967 7.220701 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069618 0.000000 15 C 1.504414 2.901989 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824100 4.485282 17 C 3.565947 3.638283 1.396210 3.623925 4.912812 18 C 3.671426 4.438497 5.901749 4.274158 2.218382 19 C 4.436438 4.399977 2.450151 4.842508 5.822603 20 C 4.739934 4.802973 2.440806 4.679236 6.165203 21 C 4.893588 2.531437 3.603649 6.108206 5.427309 22 C 3.911266 4.569727 6.185963 4.754910 2.436670 23 C 5.068174 5.084810 2.796362 5.178944 6.523633 24 C 4.935945 5.559434 7.037310 5.324597 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165644 6.695180 8.331530 6.599623 4.727128 27 C 5.214506 5.811695 7.050152 5.366764 4.117582 28 C 7.356295 7.822896 9.434294 7.673187 5.973909 29 C 6.576291 7.078762 8.319417 6.637672 5.502616 30 C 7.537836 7.995394 9.434188 7.694621 6.303147 31 C 8.912042 9.317524 10.733008 9.000074 7.713592 32 H 1.094573 2.816028 2.629855 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144952 2.576367 34 H 2.760915 1.090029 2.831260 4.230336 3.115533 35 H 2.163581 4.177922 3.541200 1.090941 2.740125 36 H 2.170765 4.235768 2.696349 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776471 3.743813 39 H 3.754064 3.871603 2.129349 3.632913 4.938599 40 H 5.147720 5.083964 3.426217 5.620476 6.463345 41 H 5.623712 5.711582 3.426258 5.385128 7.023323 42 H 5.082386 2.871509 3.911015 6.383694 5.610263 43 H 4.945876 5.446552 7.187402 5.796308 3.496818 44 H 6.481442 4.456799 5.009818 7.273567 6.979414 45 H 6.352645 6.870021 8.599412 6.907735 4.857676 46 H 4.559831 5.213248 6.203672 4.604394 3.708127 47 H 8.296548 8.725032 10.418675 8.649070 6.871380 48 H 7.039591 7.512547 8.569116 6.966263 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636041 6.810997 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287555 6.816617 4.489373 4.968114 22 C 6.652305 7.287902 1.372822 8.004551 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909678 7.790309 1.469619 9.260196 9.158668 25 C 4.868458 4.321524 7.245378 5.534888 5.046612 26 C 9.121538 9.147844 2.509726 10.486505 10.512991 27 C 8.108486 7.569869 2.479904 9.408989 8.940796 28 C 10.316311 10.141114 3.778347 11.673623 11.519065 29 C 9.428772 8.737530 3.759335 10.712048 10.097857 30 C 10.459647 9.962884 4.270504 11.781719 11.336338 31 C 11.804686 11.180048 5.699206 13.112172 12.543592 32 H 2.737065 3.848248 4.306414 3.965323 4.814158 33 H 4.134940 4.488026 3.615730 5.466168 5.743749 34 H 2.891696 4.127454 4.771042 4.169371 5.121765 35 H 4.557351 3.838209 4.084243 5.576604 4.990207 36 H 3.362635 2.994980 5.340600 4.143315 3.838147 37 H 4.538618 4.624576 4.295118 5.499226 5.569500 38 H 4.017311 2.902304 4.920628 5.072543 4.221580 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646619 1.083406 3.410365 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659546 4.779518 7.089172 4.344962 5.339375 43 H 7.570609 8.327177 2.219003 8.912164 9.579553 44 H 5.755358 4.870745 7.951388 6.316566 5.500903 45 H 9.244942 9.539867 2.743335 10.612681 10.879390 46 H 7.344931 6.609482 2.665950 8.600237 7.968653 47 H 11.248122 11.171500 4.654609 12.614360 12.548306 48 H 9.768579 8.819919 4.627223 10.996815 10.146688 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034214 8.842611 0.000000 24 C 7.809748 2.537811 9.794823 0.000000 25 C 2.087964 7.656297 5.589223 7.938337 0.000000 26 C 8.860956 3.027166 11.096148 1.402481 9.063285 27 C 7.964172 3.773350 9.752123 1.402074 7.737711 28 C 9.897135 4.409801 12.199400 2.423938 9.886063 29 C 9.100084 4.955237 10.985587 2.424430 8.681713 30 C 10.010091 5.216333 12.154657 2.801100 9.716548 31 C 11.236091 6.621421 13.424524 4.229821 10.792468 32 H 4.930145 4.212457 4.835367 5.685515 6.023397 33 H 3.204905 3.814907 6.126656 4.638930 3.869540 34 H 2.645420 4.587724 5.111642 6.034163 4.133730 35 H 6.388392 4.860807 5.730789 4.884358 6.510184 36 H 6.128442 5.779451 4.318540 6.387750 6.558242 37 H 6.990521 4.636656 5.932661 5.352272 7.578215 38 H 3.678116 5.655567 5.122435 5.609568 3.143102 39 H 4.679334 7.269674 3.373134 7.411563 4.271894 40 H 4.997365 8.505791 2.161842 9.976018 6.280264 41 H 5.756662 9.426396 2.144062 9.831604 5.516550 42 H 1.081222 6.931538 5.128257 8.198115 3.147717 43 H 7.601016 1.080641 9.813832 2.947278 8.460994 44 H 3.133524 8.476922 6.176835 8.503682 1.081383 45 H 9.019552 2.730977 11.340582 2.164020 9.448768 46 H 7.351714 4.035935 8.845523 2.145650 7.018356 47 H 10.754771 5.070998 13.190500 3.407457 10.803983 48 H 9.421908 5.897056 11.138247 3.408125 8.776224 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136431 8.072411 7.514963 8.387777 33 H 5.721139 4.944153 6.821090 6.181721 7.024289 34 H 7.062257 6.492016 8.281274 7.799317 8.611911 35 H 6.220034 4.672123 7.159058 5.857765 7.008492 36 H 7.680652 6.352840 8.737938 7.591642 8.703941 37 H 6.509312 5.543337 7.605434 6.793219 7.734013 38 H 6.934328 5.261376 7.787771 6.336950 7.532038 39 H 8.798645 7.011780 9.683945 8.086946 9.371947 40 H 11.143492 10.233279 12.379579 11.563765 12.577489 41 H 11.211146 9.483309 12.144323 10.562407 11.853846 42 H 9.180950 8.513929 10.297779 9.705990 10.541589 43 H 2.920386 4.319167 4.255578 5.319334 5.297538 44 H 9.627781 8.152914 10.338835 8.975319 10.043351 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341291 3.261745 0.000000 34 H 9.973344 2.603379 1.780094 0.000000 35 H 8.249933 3.058834 4.249788 4.735871 0.000000 36 H 9.982317 2.499366 4.712257 4.526217 1.776515 37 H 9.042523 2.476770 4.853557 4.871831 1.774490 38 H 8.699051 4.031753 2.587881 3.459652 3.476230 39 H 10.520371 4.305856 4.524070 4.585746 3.527390 40 H 13.934694 4.492634 6.144181 4.649092 6.449383 41 H 12.998070 5.792897 6.597535 6.122850 5.550080 42 H 11.814016 4.889323 3.590346 2.545345 6.820987 43 H 6.631972 5.145994 4.654059 5.368062 5.917947 44 H 11.022242 6.955345 4.763076 5.185874 7.106255 45 H 4.580463 6.837739 5.915719 7.074728 6.688132 46 H 4.597401 5.567256 4.465412 5.991482 3.809977 47 H 2.673269 8.950975 7.705402 9.117829 8.180190 48 H 2.674341 8.044105 6.678921 8.328837 6.072708 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977417 4.811924 0.000000 39 H 3.143790 4.689564 2.417420 0.000000 40 H 4.950471 6.148084 6.050196 4.949954 0.000000 41 H 4.505075 6.273573 4.772281 2.500857 4.298288 42 H 6.392289 7.163627 4.507818 5.346330 4.632113 43 H 6.816165 5.599037 6.648991 8.330263 9.345324 44 H 7.241569 8.324757 3.667311 4.655991 7.096516 45 H 7.994182 6.725704 7.455433 9.302794 11.180640 46 H 5.518000 4.926213 4.358772 5.995187 9.476967 47 H 9.725446 8.521576 8.815307 10.740903 13.282382 48 H 7.835189 7.203349 6.429890 8.063310 11.906428 41 42 43 44 45 41 H 0.000000 42 H 6.217336 0.000000 43 H 10.471578 7.594981 0.000000 44 H 5.780936 4.164694 9.283720 0.000000 45 H 11.649250 9.216807 2.258567 10.095872 0.000000 46 H 8.464602 7.965442 4.788842 7.408570 4.295500 47 H 13.195294 11.108149 4.705749 11.263797 2.454264 48 H 10.506711 10.117246 6.341162 8.950861 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758240 0.0626004 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7323716539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3162 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2418 912. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.72D-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 0.000000505 -0.000002310 -0.000001586 2 9 0.000000355 -0.000001755 -0.000000266 3 9 -0.000000173 0.000000984 0.000000254 4 8 -0.000000238 0.000001085 0.000000475 5 7 -0.000000097 -0.000000699 0.000002372 6 7 0.000000109 -0.000000170 -0.000001142 7 7 -0.000000086 0.000000257 0.000002770 8 7 -0.000000060 -0.000000925 0.000004160 9 7 -0.000000326 0.000001846 -0.000000480 10 6 -0.000000014 0.000000024 0.000000135 11 6 0.000000060 -0.000000274 -0.000001218 12 6 0.000000147 -0.000001018 0.000001033 13 6 -0.000000059 0.000000297 0.000000153 14 6 -0.000000041 0.000000786 -0.000002085 15 6 0.000000194 -0.000000790 -0.000001245 16 6 0.000000073 -0.000000594 -0.000000176 17 6 -0.000000258 0.000001438 0.000000475 18 6 0.000000165 -0.000000872 -0.000001265 19 6 0.000000087 -0.000000404 -0.000000041 20 6 -0.000000336 0.000001688 0.000000475 21 6 0.000000109 -0.000001387 0.000003007 22 6 0.000000451 -0.000002077 -0.000001442 23 6 -0.000000162 0.000000753 0.000000226 24 6 0.000000153 -0.000000289 -0.000001077 25 6 -0.000000194 0.000000201 0.000003868 26 6 0.000000218 -0.000000942 -0.000001304 27 6 -0.000000141 0.000000902 -0.000000699 28 6 0.000000125 -0.000000386 -0.000001141 29 6 -0.000000224 0.000001466 -0.000000558 30 6 -0.000000118 0.000000823 -0.000000786 31 6 -0.000000216 0.000001402 -0.000000611 32 1 0.000000256 -0.000001018 -0.000001481 33 1 0.000000153 -0.000001081 0.000001078 34 1 0.000000310 -0.000001859 0.000000742 35 1 -0.000000198 0.000001513 -0.000001793 36 1 -0.000000104 0.000001151 -0.000002044 37 1 0.000000043 0.000000525 -0.000003007 38 1 -0.000000259 0.000001148 0.000001365 39 1 -0.000000422 0.000002153 0.000000610 40 1 0.000000218 -0.000001130 -0.000000240 41 1 -0.000000508 0.000002595 0.000000655 42 1 0.000000306 -0.000002222 0.000002652 43 1 0.000000579 -0.000002788 -0.000001651 44 1 -0.000000366 0.000000899 0.000004580 45 1 0.000000418 -0.000001865 -0.000001625 46 1 -0.000000239 0.000001400 -0.000000536 47 1 0.000000231 -0.000000884 -0.000001336 48 1 -0.000000423 0.000002402 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004580 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000019 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= -9.09D-13 DEPred=-4.72D-12 R= 1.93D-01 Trust test= 1.93D-01 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00099 0.00176 0.00293 0.00366 0.00555 Eigenvalues --- 0.00568 0.00981 0.01243 0.01467 0.01535 Eigenvalues --- 0.01819 0.01901 0.01961 0.02066 0.02080 Eigenvalues --- 0.02136 0.02143 0.02156 0.02175 0.02191 Eigenvalues --- 0.02194 0.02206 0.02211 0.02231 0.02242 Eigenvalues --- 0.02254 0.02269 0.02278 0.02295 0.02453 Eigenvalues --- 0.02518 0.02554 0.02791 0.02928 0.03883 Eigenvalues --- 0.04781 0.04928 0.05513 0.05616 0.05701 Eigenvalues --- 0.05769 0.05846 0.06320 0.06627 0.06821 Eigenvalues --- 0.07352 0.08035 0.08467 0.09292 0.12314 Eigenvalues --- 0.13738 0.14751 0.15718 0.15966 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16033 0.16084 0.16201 0.16883 0.17243 Eigenvalues --- 0.17669 0.18883 0.20068 0.22003 0.22372 Eigenvalues --- 0.22724 0.23124 0.23390 0.23831 0.24166 Eigenvalues --- 0.24470 0.24695 0.24905 0.24999 0.25016 Eigenvalues --- 0.25321 0.25675 0.25862 0.26632 0.27394 Eigenvalues --- 0.28534 0.28800 0.29503 0.30456 0.31277 Eigenvalues --- 0.32391 0.32981 0.34301 0.34453 0.34485 Eigenvalues --- 0.34533 0.34684 0.34800 0.35090 0.35220 Eigenvalues --- 0.35402 0.35413 0.35439 0.35488 0.35543 Eigenvalues --- 0.35606 0.35654 0.35811 0.36018 0.36020 Eigenvalues --- 0.36532 0.41408 0.41793 0.42480 0.42716 Eigenvalues --- 0.43065 0.44760 0.45148 0.45885 0.46328 Eigenvalues --- 0.46757 0.47003 0.47618 0.47732 0.47861 Eigenvalues --- 0.48616 0.48806 0.50160 0.50263 0.52334 Eigenvalues --- 0.53494 0.54153 0.56327 0.57252 0.61375 Eigenvalues --- 0.64280 0.66830 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.24418356D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.85328613D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 -0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 -0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 0.00000 0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20659 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 -0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 -0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 -0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A78 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D5 -2.80376 0.00000 0.00000 -0.00000 -0.00000 -2.80376 D6 -0.72375 -0.00000 0.00000 -0.00000 -0.00000 -0.72375 D7 1.39851 0.00000 0.00000 -0.00000 -0.00000 1.39851 D8 3.10329 -0.00000 0.00000 -0.00000 -0.00000 3.10328 D9 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98961 -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 0.000168 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.012651D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709258 2.571368 2 9 0 -3.564336 -1.101383 1.742720 3 9 0 -7.000651 -1.092424 -1.427753 4 8 0 -0.861639 0.273341 -1.259780 5 7 0 -2.120105 2.033937 0.719873 6 7 0 1.546557 -1.026231 0.237135 7 7 0 -1.816565 2.732722 -0.393781 8 7 0 -3.499039 3.732976 0.722369 9 7 0 8.638078 0.955674 -1.671408 10 6 0 -1.551098 -0.214859 -0.139021 11 6 0 -0.886722 -1.567961 0.262913 12 6 0 -1.421558 0.801593 1.018300 13 6 0 -3.028169 -0.455071 -0.473507 14 6 0 -0.802799 -2.519044 -0.932063 15 6 0 0.476095 -1.389251 0.874512 16 6 0 -3.962145 -0.883087 0.470036 17 6 0 -3.505822 -0.255414 -1.770191 18 6 0 2.646861 -0.972227 1.061828 19 6 0 -5.298107 -1.104229 0.181635 20 6 0 -4.838128 -0.464451 -2.111034 21 6 0 -3.125357 2.640816 1.368306 22 6 0 2.399015 -1.310555 2.369018 23 6 0 -5.713728 -0.885738 -1.123076 24 6 0 3.941209 -0.567679 0.495451 25 6 0 -2.673275 3.739747 -0.348543 26 6 0 5.121321 -0.598901 1.252627 27 6 0 4.005415 -0.137025 -0.837301 28 6 0 6.329460 -0.207881 0.701070 29 6 0 5.208899 0.255635 -1.400065 30 6 0 6.380268 0.223323 -0.632146 31 6 0 7.625037 0.627038 -1.205566 32 1 0 -1.531938 -2.012255 1.027367 33 1 0 -0.362462 1.029551 1.164179 34 1 0 -1.834808 0.404885 1.945668 35 1 0 -0.143714 -2.105442 -1.696714 36 1 0 -1.792607 -2.678742 -1.367350 37 1 0 -0.405877 -3.486450 -0.613710 38 1 0 -1.052408 1.228936 -1.322051 39 1 0 -2.797162 0.066042 -2.525142 40 1 0 -5.986651 -1.434913 0.949961 41 1 0 -5.197075 -0.306511 -3.121717 42 1 0 -3.540242 2.262344 2.292248 43 1 0 3.081814 -1.342822 3.205994 44 1 0 -2.693213 4.502181 -1.115149 45 1 0 5.103096 -0.937990 2.283151 46 1 0 3.093017 -0.114439 -1.422611 47 1 0 7.237090 -0.236640 1.294420 48 1 0 5.248640 0.588947 -2.431692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432253 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603967 4.267252 6.291342 0.000000 5 N 5.065624 3.600312 6.181112 2.932995 0.000000 6 N 2.560129 5.328570 8.708099 3.119143 4.800216 7 N 5.924170 4.724373 6.524997 2.776759 1.349319 8 N 7.146091 4.941296 6.337885 4.780571 2.188195 9 N 9.347200 12.836926 15.774153 9.533082 11.073364 10 C 3.855032 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361180 2.389480 3.834542 12 C 3.663275 2.955943 6.379401 2.404622 1.447652 13 C 5.009700 2.369991 4.134902 2.417159 2.905838 14 C 3.915616 4.097598 6.379210 2.812166 5.019345 15 C 1.747908 4.142673 7.828810 3.018103 4.299114 16 C 5.222583 1.351158 3.588586 3.733996 3.458982 17 C 6.249028 3.613811 3.609941 2.744413 3.655374 18 C 2.535927 6.249741 9.964283 4.387582 5.646054 19 C 6.528531 2.333015 2.342845 4.863910 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652271 21 C 5.946984 3.786415 6.064068 4.199546 1.341379 22 C 1.711330 5.999796 10.139860 5.129207 5.858989 23 C 7.487972 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627171 11.121977 5.182230 6.599871 25 C 7.065173 5.348262 6.575770 4.016011 2.087414 26 C 4.701655 8.713972 12.424580 6.547427 7.723594 27 C 4.970654 8.055286 11.063223 4.902562 6.682804 28 C 6.075740 9.988523 13.527977 7.469165 8.741925 29 C 6.288125 9.417444 12.283775 6.072185 7.833951 30 C 6.762371 10.309703 13.468970 7.269226 8.795602 31 C 8.187135 11.699653 14.728090 8.494216 10.032670 32 H 2.769454 2.339244 6.064695 3.302164 4.100263 33 H 3.272987 3.889420 7.435485 2.587780 2.072561 34 H 3.395215 2.302455 6.348845 3.352500 2.058586 35 H 4.378022 4.953635 6.936579 2.522883 5.184638 36 H 4.785775 3.911473 5.444609 3.097268 5.164601 37 H 3.825251 4.606210 7.062936 3.842025 5.932259 38 H 5.199040 4.597063 6.386037 0.976439 2.440790 39 H 6.456630 4.490666 4.496179 2.321715 3.855015 40 H 6.931664 2.570470 2.607493 5.836679 5.199618 41 H 8.349397 5.192341 2.596162 4.753845 5.450069 42 H 5.850902 3.408405 6.088292 4.873187 2.131038 43 H 2.446997 6.809609 11.099117 6.173001 6.681561 44 H 8.000519 6.350292 7.067627 4.610713 3.128576 45 H 4.433104 8.685801 12.660780 7.042567 7.965603 46 H 4.898829 7.437320 10.140937 3.976958 6.031783 47 H 6.776344 10.845255 14.520876 8.507257 9.645865 48 H 7.111680 9.897043 12.404838 6.229646 8.143633 6 7 8 9 10 6 N 0.000000 7 N 5.083146 0.000000 8 N 6.952952 2.253224 0.000000 9 N 7.606587 10.681282 12.678848 0.000000 10 C 3.224172 2.970456 4.485740 10.370038 0.000000 11 C 2.492986 4.448789 5.927498 10.041521 1.560074 12 C 3.572236 2.424718 3.605066 10.414152 1.545752 13 C 4.664692 3.411211 4.380819 11.812133 1.533402 14 C 3.019104 5.375734 7.006754 10.087143 2.549144 15 C 1.297660 4.884210 6.485525 8.865571 2.552638 16 C 5.515480 4.292292 4.646092 12.912492 2.575000 17 C 5.490906 3.698250 4.703207 12.204540 2.546233 18 C 1.376119 5.980603 7.747661 6.861637 4.431536 19 C 6.845334 5.212911 5.189180 14.208949 3.864437 20 C 6.825957 4.722364 5.238294 13.557956 3.841314 21 C 6.045954 2.196891 1.322757 12.266131 3.592381 22 C 2.313537 6.461598 7.933202 7.770892 4.805643 23 C 7.387939 5.367774 5.444541 14.479841 4.329656 24 C 2.451807 6.695919 8.596768 5.392259 5.540079 25 C 6.392538 1.322913 1.352326 11.723811 4.116077 26 C 3.740692 7.870490 9.662139 4.830556 6.826811 27 C 2.826851 6.505967 8.586403 4.832317 5.600759 28 C 4.874536 8.729465 10.589155 3.508879 7.925214 29 C 4.211455 7.517028 9.613782 3.510406 6.892689 30 C 5.067721 8.575661 10.571332 2.591161 7.958753 31 C 6.462399 9.707561 11.709348 1.162439 9.276193 32 H 3.327738 4.961399 6.080311 10.932576 2.142769 33 H 2.954658 2.728084 4.164350 9.436935 2.158644 34 H 4.049791 3.300329 3.916925 11.093600 2.193286 35 H 2.785943 5.282414 7.155228 9.300051 2.825145 36 H 4.056499 5.498396 6.956218 11.049916 2.763664 37 H 3.254015 6.380949 7.966986 10.131354 3.498595 38 H 3.777759 1.925355 4.054117 9.700632 1.932045 39 H 5.262236 3.551824 4.948269 11.501523 2.706502 40 H 7.577886 6.046853 5.739955 15.048893 4.727424 41 H 7.568121 5.301550 5.829047 13.968106 4.711478 42 H 6.396385 3.225999 2.151505 12.873595 4.000537 43 H 3.357286 7.318644 8.674084 7.742365 5.824543 44 H 7.097018 2.102349 2.148838 11.886350 4.950528 45 H 4.104015 8.277789 9.912148 5.632104 7.118156 46 H 2.444925 5.767912 7.928351 5.652853 4.819284 47 H 5.841530 9.676558 11.460783 3.490060 8.904351 48 H 4.841162 7.659371 9.816053 3.492966 7.220726 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394913 3.824095 4.485284 17 C 3.565947 3.638283 1.396210 3.623922 4.912810 18 C 3.671426 4.438510 5.901752 4.274155 2.218382 19 C 4.436438 4.399978 2.450151 4.842501 5.822605 20 C 4.739934 4.802973 2.440806 4.679231 6.165201 21 C 4.893586 2.531437 3.603642 6.108201 5.427313 22 C 3.911266 4.569725 6.185962 4.754913 2.436670 23 C 5.068173 5.084811 2.796362 5.178938 6.523633 24 C 4.935945 5.559456 7.037315 5.324588 3.581296 25 C 5.633597 3.473874 4.211658 6.558326 6.141743 26 C 6.165645 6.695189 8.331531 6.599623 4.727128 27 C 5.214504 5.811738 7.050164 5.366742 4.117581 28 C 7.356295 7.822913 9.434297 7.673182 5.973910 29 C 6.576290 7.078808 8.319429 6.637649 5.502616 30 C 7.537835 7.995427 9.434197 7.694607 6.303147 31 C 8.912041 9.317560 10.733017 9.000059 7.713592 32 H 1.094573 2.816027 2.629858 2.151242 2.108007 33 H 2.798964 1.093128 3.462963 4.144955 2.576371 34 H 2.760916 1.090029 2.831262 4.230336 3.115538 35 H 2.163581 4.177923 3.541192 1.090941 2.740127 36 H 2.170765 4.235769 2.696346 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093056 2.718626 38 H 3.219037 2.407517 2.731215 3.776474 3.743810 39 H 3.754064 3.871602 2.129349 3.632913 4.938597 40 H 5.147719 5.083965 3.426217 5.620469 6.463347 41 H 5.623711 5.711582 3.426257 5.385123 7.023321 42 H 5.082383 2.871508 3.911006 6.383686 5.610266 43 H 4.945876 5.446547 7.187400 5.796312 3.496818 44 H 6.481442 4.456799 5.009815 7.273568 6.979415 45 H 6.352648 6.870015 8.599410 6.907744 4.857678 46 H 4.559829 5.213305 6.203688 4.604362 3.708126 47 H 8.296549 8.725042 10.418676 8.649070 6.871381 48 H 7.039588 7.512603 8.569132 6.966233 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810995 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391010 8.145548 2.424299 0.000000 21 C 3.731621 4.287547 6.816635 4.489365 4.968105 22 C 6.652308 7.287899 1.372822 8.004555 8.553537 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909686 7.790309 1.469619 9.260202 9.158667 25 C 4.868455 4.321519 7.245391 5.534884 5.046607 26 C 9.121543 9.147841 2.509726 10.486509 10.512988 27 C 8.108499 7.569873 2.479904 9.408998 8.940798 28 C 10.316318 10.141113 3.778347 11.673628 11.519062 29 C 9.428786 8.737535 3.759335 10.712058 10.097859 30 C 10.459658 9.962886 4.270505 11.781726 11.336337 31 C 11.804698 11.180051 5.699207 13.112180 12.543592 32 H 2.737068 3.848251 4.306414 3.965326 4.814161 33 H 4.134940 4.488025 3.615746 5.466169 5.743748 34 H 2.891698 4.127455 4.771056 4.169374 5.121767 35 H 4.557343 3.838199 4.084242 5.576593 4.990194 36 H 3.362627 2.994980 5.340597 4.143305 3.838144 37 H 4.538617 4.624576 4.295108 5.499224 5.569498 38 H 4.017311 2.902303 4.920629 5.072543 4.221579 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865870 8.646625 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399808 1.084098 42 H 3.659535 4.779509 7.089192 4.344951 5.339364 43 H 7.570612 8.327173 2.219003 8.912169 9.579551 44 H 5.755356 4.870742 7.951400 6.316563 5.500899 45 H 9.244944 9.539861 2.743336 10.612683 10.879386 46 H 7.344947 6.609490 2.665950 8.600248 7.968657 47 H 11.248126 11.171497 4.654609 12.614363 12.548302 48 H 9.768595 8.819928 4.627223 10.996827 10.146692 21 22 23 24 25 21 C 0.000000 22 C 6.865379 0.000000 23 C 5.034206 8.842612 0.000000 24 C 7.809780 2.537811 9.794825 0.000000 25 C 2.087964 7.656292 5.589219 7.938365 0.000000 26 C 8.860972 3.027166 11.096149 1.402481 9.063295 27 C 7.964233 3.773351 9.752127 1.402074 7.737774 28 C 9.897163 4.409801 12.199401 2.423938 9.886086 29 C 9.100152 4.955239 10.985592 2.424430 8.681785 30 C 10.010143 5.216334 12.154660 2.801100 9.716599 31 C 11.236150 6.621422 13.424527 4.229821 10.792528 32 H 4.930141 4.212457 4.835371 5.685514 6.023396 33 H 3.204907 3.814904 6.126656 4.638958 3.869540 34 H 2.645420 4.587725 5.111645 6.034185 4.133730 35 H 6.388388 4.860812 5.730776 4.884352 6.510183 36 H 6.128436 5.779453 4.318532 6.387744 6.558243 37 H 6.990518 4.636659 5.932658 5.352254 7.578214 38 H 3.678116 5.655557 5.122435 5.609577 3.143103 39 H 4.679328 7.269668 3.373134 7.411560 4.271890 40 H 4.997357 8.505796 2.161842 9.976025 6.280260 41 H 5.756653 9.426392 2.144062 9.831600 5.516545 42 H 1.081221 6.931542 5.128245 8.198148 3.147717 43 H 7.601015 1.080641 9.813833 2.947279 8.460986 44 H 3.133524 8.476916 6.176832 8.503709 1.081383 45 H 9.019547 2.730977 11.340581 2.164020 9.448755 46 H 7.351790 4.035936 8.845529 2.145650 7.018440 47 H 10.754790 5.070998 13.190500 3.407457 10.803995 48 H 9.421993 5.897058 11.138252 3.408126 8.776319 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136428 8.072411 7.514960 8.387776 33 H 5.721150 4.944206 6.821110 6.181776 7.024328 34 H 7.062268 6.492056 8.281292 7.799360 8.611943 35 H 6.220038 4.672101 7.159056 5.857743 7.008479 36 H 7.680652 6.352822 8.737935 7.591622 8.703930 37 H 6.509307 5.543297 7.605422 6.793178 7.733985 38 H 6.934326 5.261408 7.787776 6.336984 7.532058 39 H 8.798639 7.011783 9.683941 8.086949 9.371947 40 H 11.143498 10.233289 12.379586 11.563775 12.577499 41 H 11.211141 9.483307 12.144318 10.562405 11.853841 42 H 9.180970 8.513988 10.297810 9.706056 10.541641 43 H 2.920385 4.319169 4.255578 5.319336 5.297540 44 H 9.627790 8.152978 10.338857 8.975394 10.043404 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341333 3.261744 0.000000 34 H 9.973379 2.603377 1.780094 0.000000 35 H 8.249919 3.058834 4.249793 4.735873 0.000000 36 H 9.982303 2.499365 4.712260 4.526216 1.776515 37 H 9.042492 2.476771 4.853560 4.871832 1.774489 38 H 8.699075 4.031753 2.587879 3.459652 3.476230 39 H 10.520372 4.305860 4.524069 4.585747 3.527382 40 H 13.934704 4.492636 6.144182 4.649095 6.449373 41 H 12.998065 5.792900 6.597534 6.122852 5.550067 42 H 11.814075 4.889316 3.590349 2.545344 6.820981 43 H 6.631975 5.145994 4.654052 5.368061 5.917953 44 H 11.022304 6.955344 4.763076 5.185874 7.106254 45 H 4.580463 6.837742 5.915712 7.074725 6.688145 46 H 4.597401 5.567253 4.465482 5.991533 3.809941 47 H 2.673270 8.950976 7.705413 9.117840 8.180193 48 H 2.674341 8.044101 6.678988 8.328889 6.072676 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977424 4.811925 0.000000 39 H 3.143796 4.689565 2.417419 0.000000 40 H 4.950459 6.148081 6.050196 4.949954 0.000000 41 H 4.505074 6.273571 4.772281 2.500856 4.298288 42 H 6.392278 7.163621 4.507816 5.346322 4.632101 43 H 6.816167 5.599042 6.648979 8.330256 9.345331 44 H 7.241572 8.324757 3.667313 4.655988 7.096513 45 H 7.994192 6.725715 7.455420 9.302786 11.180644 46 H 5.517974 4.926159 4.358821 5.995195 9.476978 47 H 9.725446 8.521571 8.815305 10.740897 13.282387 48 H 7.835163 7.203297 6.429937 8.063317 11.906440 41 42 43 44 45 41 H 0.000000 42 H 6.217325 0.000000 43 H 10.471575 7.594984 0.000000 44 H 5.780931 4.164694 9.283710 0.000000 45 H 11.649244 9.216807 2.258564 10.095858 0.000000 46 H 8.464602 7.965514 4.788845 7.408656 4.295500 47 H 13.195287 11.108171 4.705749 11.263807 2.454264 48 H 10.506709 10.117327 6.341165 8.950961 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318601642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1327 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3050 1657. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000338 -0.000002288 -0.000001752 2 9 0.000000326 -0.000001711 -0.000000456 3 9 -0.000000165 0.000000987 0.000000292 4 8 -0.000000185 0.000001048 0.000000353 5 7 0.000000091 -0.000000922 0.000002246 6 7 0.000000265 -0.000000065 -0.000001083 7 7 -0.000000077 0.000000343 0.000002753 8 7 0.000000088 -0.000000628 0.000003915 9 7 -0.000000215 0.000001911 -0.000000515 10 6 0.000000141 -0.000000004 0.000000201 11 6 0.000000082 -0.000000214 -0.000001081 12 6 0.000000124 -0.000000914 0.000001038 13 6 -0.000000083 0.000000350 -0.000000047 14 6 -0.000000001 0.000000687 -0.000002148 15 6 0.000000229 -0.000000894 -0.000001083 16 6 -0.000000025 -0.000000746 0.000000313 17 6 -0.000000339 0.000001448 0.000000364 18 6 -0.000000044 -0.000000903 -0.000001414 19 6 0.000000219 -0.000000384 0.000000087 20 6 -0.000000430 0.000001657 0.000000536 21 6 0.000000108 -0.000001413 0.000003009 22 6 0.000000630 -0.000002072 -0.000001437 23 6 -0.000000137 0.000000829 -0.000000083 24 6 0.000000137 -0.000000275 -0.000001076 25 6 -0.000000451 0.000000098 0.000004071 26 6 0.000000279 -0.000000970 -0.000001277 27 6 -0.000000178 0.000000935 -0.000000764 28 6 0.000000138 -0.000000420 -0.000001046 29 6 -0.000000261 0.000001471 -0.000000530 30 6 -0.000000040 0.000000872 -0.000000850 31 6 -0.000000419 0.000001306 -0.000000544 32 1 0.000000233 -0.000000982 -0.000001503 33 1 0.000000129 -0.000001085 0.000001092 34 1 0.000000278 -0.000001916 0.000000745 35 1 -0.000000193 0.000001537 -0.000001791 36 1 -0.000000124 0.000001171 -0.000002042 37 1 0.000000009 0.000000548 -0.000002986 38 1 -0.000000270 0.000001175 0.000001403 39 1 -0.000000384 0.000002132 0.000000639 40 1 0.000000179 -0.000001138 -0.000000235 41 1 -0.000000503 0.000002587 0.000000680 42 1 0.000000229 -0.000002244 0.000002791 43 1 0.000000604 -0.000002786 -0.000001644 44 1 -0.000000334 0.000000822 0.000004613 45 1 0.000000408 -0.000001880 -0.000001647 46 1 -0.000000200 0.000001405 -0.000000502 47 1 0.000000231 -0.000000886 -0.000001346 48 1 -0.000000437 0.000002420 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004613 RMS 0.000001256 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 0.000000047 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 40 DE= -8.87D-11 DEPred=-3.01D-12 R= 2.94D+01 Trust test= 2.94D+01 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00102 0.00209 0.00290 0.00354 0.00551 Eigenvalues --- 0.00565 0.00980 0.01231 0.01467 0.01547 Eigenvalues --- 0.01820 0.01905 0.01960 0.02066 0.02080 Eigenvalues --- 0.02135 0.02144 0.02156 0.02176 0.02191 Eigenvalues --- 0.02195 0.02207 0.02211 0.02230 0.02242 Eigenvalues --- 0.02254 0.02269 0.02278 0.02294 0.02455 Eigenvalues --- 0.02519 0.02556 0.02792 0.02926 0.03888 Eigenvalues --- 0.04781 0.04928 0.05512 0.05616 0.05699 Eigenvalues --- 0.05755 0.05844 0.06335 0.06616 0.06816 Eigenvalues --- 0.07381 0.08062 0.08457 0.09308 0.12323 Eigenvalues --- 0.13792 0.14757 0.15702 0.15965 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16034 0.16073 0.16197 0.16877 0.17249 Eigenvalues --- 0.17648 0.18889 0.20127 0.22006 0.22357 Eigenvalues --- 0.22715 0.23096 0.23382 0.23836 0.24142 Eigenvalues --- 0.24406 0.24682 0.24914 0.25004 0.25019 Eigenvalues --- 0.25138 0.25691 0.25860 0.26644 0.27372 Eigenvalues --- 0.28546 0.28797 0.29529 0.30396 0.31310 Eigenvalues --- 0.32358 0.32981 0.34121 0.34452 0.34479 Eigenvalues --- 0.34514 0.34672 0.34802 0.35037 0.35204 Eigenvalues --- 0.35401 0.35411 0.35434 0.35490 0.35540 Eigenvalues --- 0.35605 0.35655 0.35813 0.35946 0.36032 Eigenvalues --- 0.36416 0.41396 0.41779 0.42497 0.42694 Eigenvalues --- 0.43054 0.44667 0.44906 0.45881 0.46277 Eigenvalues --- 0.46692 0.46936 0.47610 0.47729 0.47789 Eigenvalues --- 0.48525 0.48810 0.50038 0.50306 0.52329 Eigenvalues --- 0.53524 0.54070 0.56419 0.57262 0.61365 Eigenvalues --- 0.64190 0.66850 1.26761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.16408705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02041731D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63846 0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -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 0.000447 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-2.363196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709314 2.571363 2 9 0 -3.564325 -1.101349 1.742739 3 9 0 -7.000670 -1.092405 -1.427701 4 8 0 -0.861641 0.273293 -1.259810 5 7 0 -2.120066 2.033938 0.719826 6 7 0 1.546546 -1.026241 0.237140 7 7 0 -1.816527 2.732697 -0.393844 8 7 0 -3.498967 3.733003 0.722312 9 7 0 8.638044 0.955786 -1.671366 10 6 0 -1.551095 -0.214880 -0.139036 11 6 0 -0.886730 -1.567982 0.262917 12 6 0 -1.421534 0.801589 1.018268 13 6 0 -3.028172 -0.455082 -0.473504 14 6 0 -0.802816 -2.519083 -0.932046 15 6 0 0.476088 -1.389277 0.874514 16 6 0 -3.962144 -0.883071 0.470056 17 6 0 -3.505834 -0.255443 -1.770187 18 6 0 2.646852 -0.972250 1.061830 19 6 0 -5.298112 -1.104202 0.181670 20 6 0 -4.838146 -0.464470 -2.111014 21 6 0 -3.125296 2.640847 1.368262 22 6 0 2.399013 -1.310604 2.369015 23 6 0 -5.713741 -0.885729 -1.123041 24 6 0 3.941196 -0.567679 0.495459 25 6 0 -2.673219 3.739739 -0.348612 26 6 0 5.121323 -0.598991 1.252607 27 6 0 4.005380 -0.136909 -0.837256 28 6 0 6.329458 -0.207943 0.701058 29 6 0 5.208858 0.255780 -1.400011 30 6 0 6.380243 0.223380 -0.632120 31 6 0 7.625007 0.627125 -1.205531 32 1 0 -1.531951 -2.012260 1.027376 33 1 0 -0.362434 1.029535 1.164136 34 1 0 -1.834783 0.404900 1.945644 35 1 0 -0.143721 -2.105500 -1.696699 36 1 0 -1.792624 -2.678772 -1.367336 37 1 0 -0.405911 -3.486490 -0.613677 38 1 0 -1.052398 1.228890 -1.322092 39 1 0 -2.797177 0.065991 -2.525150 40 1 0 -5.986652 -1.434864 0.950008 41 1 0 -5.197101 -0.306545 -3.121697 42 1 0 -3.540177 2.262401 2.292217 43 1 0 3.081814 -1.342878 3.205989 44 1 0 -2.693152 4.502159 -1.115233 45 1 0 5.103115 -0.938180 2.283098 46 1 0 3.092970 -0.114256 -1.422544 47 1 0 7.237100 -0.236772 1.294385 48 1 0 5.248583 0.589184 -2.431609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740790 4.675493 0.000000 4 O 4.603992 4.267252 6.291342 0.000000 5 N 5.065659 3.600314 6.181115 2.932995 0.000000 6 N 2.560129 5.328553 8.708098 3.119136 4.800179 7 N 5.924207 4.724373 6.524999 2.776756 1.349319 8 N 7.146124 4.941306 6.337905 4.780573 2.188195 9 N 9.347198 12.836889 15.774150 9.533058 11.073262 10 C 3.855049 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094695 6.361181 2.389481 3.834541 12 C 3.663307 2.955942 6.379400 2.404623 1.447652 13 C 5.009708 2.369991 4.134902 2.417160 2.905841 14 C 3.915599 4.097607 6.379222 2.812161 5.019345 15 C 1.747907 4.142663 7.828808 3.018111 4.299109 16 C 5.222583 1.351158 3.588585 3.733996 3.458985 17 C 6.249036 3.613811 3.609941 2.744413 3.655377 18 C 2.535926 6.249723 9.964281 4.387587 5.646029 19 C 6.528527 2.333015 2.342845 4.863911 4.498612 20 C 7.393885 4.108485 2.353237 4.132969 4.652274 21 C 5.947016 3.786425 6.064083 4.199548 1.341379 22 C 1.711330 5.999784 10.139857 5.129227 5.858998 23 C 7.487970 3.588757 1.338551 4.990482 4.983484 24 C 3.976783 7.627147 11.121974 5.182224 6.599822 25 C 7.065209 5.348267 6.575780 4.016010 2.087414 26 C 4.701654 8.713959 12.424582 6.547441 7.723593 27 C 4.970651 8.055245 11.063215 4.902522 6.682677 28 C 6.075739 9.988505 13.527978 7.469170 8.741901 29 C 6.288122 9.417401 12.283768 6.072144 7.833817 30 C 6.762369 10.309671 13.468967 7.269208 8.795518 31 C 8.187133 11.699618 14.728087 8.494194 10.032575 32 H 2.769450 2.339240 6.064686 3.302164 4.100265 33 H 3.273026 3.889417 7.435485 2.587784 2.072561 34 H 3.395243 2.302450 6.348840 3.352500 2.058586 35 H 4.378004 4.953644 6.936604 2.522883 5.184638 36 H 4.785762 3.911490 5.444625 3.097253 5.164600 37 H 3.825222 4.606211 7.062940 3.842024 5.932258 38 H 5.199069 4.597063 6.386040 0.976439 2.440788 39 H 6.456641 4.490666 4.496179 2.321714 3.855017 40 H 6.931656 2.570471 2.607491 5.836680 5.199621 41 H 8.349401 5.192342 2.596162 4.753845 5.450073 42 H 5.850931 3.408419 6.088311 4.873191 2.131038 43 H 2.446999 6.809597 11.099113 6.173022 6.681575 44 H 8.000556 6.350296 7.067637 4.610710 3.128576 45 H 4.433103 8.685800 12.660783 7.042597 7.965654 46 H 4.898826 7.437268 10.140925 3.976887 6.031602 47 H 6.776345 10.845244 14.520880 8.507273 9.645870 48 H 7.111677 9.896991 12.404828 6.229586 8.143454 6 7 8 9 10 6 N 0.000000 7 N 5.083111 0.000000 8 N 6.952912 2.253224 0.000000 9 N 7.606587 10.681176 12.678708 0.000000 10 C 3.224158 2.970454 4.485745 10.370007 0.000000 11 C 2.492987 4.448786 5.927501 10.041523 1.560074 12 C 3.572201 2.424718 3.605066 10.414077 1.545752 13 C 4.664684 3.411212 4.380830 11.812113 1.533402 14 C 3.019118 5.375729 7.006761 10.087177 2.549144 15 C 1.297660 4.884208 6.485520 8.865571 2.552638 16 C 5.515470 4.292293 4.646106 12.912467 2.575000 17 C 5.490905 3.698251 4.703222 12.204532 2.546234 18 C 1.376119 5.980583 7.747630 6.861636 4.431529 19 C 6.845326 5.212912 5.189197 14.208931 3.864438 20 C 6.825958 4.722366 5.238312 13.557954 3.841315 21 C 6.045914 2.196891 1.322757 12.266007 3.592386 22 C 2.313537 6.461614 7.933207 7.770889 4.805651 23 C 7.387936 5.367776 5.444560 14.479833 4.329657 24 C 2.451807 6.695873 8.596706 5.392258 5.540064 25 C 6.392501 1.322913 1.352325 11.723682 4.116078 26 C 3.740688 7.870497 9.662132 4.830556 6.826813 27 C 2.826854 6.505833 8.586250 4.832317 5.600715 28 C 4.874534 8.729447 10.589119 3.508878 7.925208 29 C 4.211458 7.516883 9.613613 3.510406 6.892645 30 C 5.067721 8.575575 10.571222 2.591161 7.958727 31 C 6.462399 9.707462 11.709220 1.162439 9.276164 32 H 3.327740 4.961398 6.080317 10.932580 2.142768 33 H 2.954613 2.728086 4.164347 9.436848 2.158644 34 H 4.049758 3.300329 3.916927 11.093527 2.193284 35 H 2.785953 5.282411 7.155236 9.300080 2.825147 36 H 4.056508 5.498387 6.956226 11.049945 2.763660 37 H 3.254044 6.380945 7.966991 10.131418 3.498595 38 H 3.777741 1.925351 4.054118 9.700579 1.932044 39 H 5.262237 3.551825 4.948281 11.501519 2.706501 40 H 7.577878 6.046855 5.739972 15.048872 4.727425 41 H 7.568125 5.301552 5.829066 13.968112 4.711479 42 H 6.396347 3.225999 2.151505 12.873472 4.000545 43 H 3.357286 7.318665 8.674093 7.742359 5.824553 44 H 7.096982 2.102348 2.148838 11.886213 4.950527 45 H 4.104008 8.277850 9.912205 5.632105 7.118174 46 H 2.444932 5.767714 7.928142 5.652853 4.819217 47 H 5.841527 9.676571 11.460782 3.490059 8.904356 48 H 4.841167 7.659172 9.815826 3.492966 7.220667 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900436 3.069620 0.000000 15 C 1.504414 2.901987 3.869071 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824105 4.485279 17 C 3.565947 3.638284 1.396210 3.623928 4.912813 18 C 3.671426 4.438487 5.901747 4.274160 2.218382 19 C 4.436437 4.399977 2.450150 4.842513 5.822601 20 C 4.739934 4.802974 2.440806 4.679240 6.165203 21 C 4.893589 2.531437 3.603653 6.108208 5.427306 22 C 3.911266 4.569732 6.185966 4.754906 2.436670 23 C 5.068173 5.084810 2.796362 5.178949 6.523632 24 C 4.935946 5.559415 7.037305 5.324603 3.581296 25 C 5.633596 3.473874 4.211663 6.558326 6.141740 26 C 6.165642 6.695186 8.331533 6.599613 4.727126 27 C 5.214508 5.811639 7.050135 5.366795 4.117583 28 C 7.356293 7.822893 9.434295 7.673183 5.973908 29 C 6.576294 7.078706 8.319400 6.637702 5.502617 30 C 7.537836 7.995363 9.434180 7.694634 6.303147 31 C 8.912043 9.317489 10.732998 9.000090 7.713592 32 H 1.094573 2.816029 2.629852 2.151243 2.108008 33 H 2.798960 1.093128 3.462963 4.144949 2.576363 34 H 2.760913 1.090029 2.831258 4.230335 3.115528 35 H 2.163581 4.177920 3.541207 1.090941 2.740123 36 H 2.170765 4.235768 2.696351 1.093023 3.440312 37 H 2.163395 4.699188 4.010654 1.093055 2.718629 38 H 3.219036 2.407516 2.731217 3.776470 3.743814 39 H 3.754063 3.871603 2.129348 3.632914 4.938601 40 H 5.147720 5.083964 3.426217 5.620482 6.463342 41 H 5.623711 5.711583 3.426258 5.385131 7.023324 42 H 5.082388 2.871509 3.911020 6.383698 5.610259 43 H 4.945876 5.446559 7.187404 5.796304 3.496818 44 H 6.481441 4.456799 5.009819 7.273566 6.979412 45 H 6.352639 6.870053 8.599422 6.907707 4.857672 46 H 4.559837 5.213164 6.203645 4.604446 3.708130 47 H 8.296546 8.725043 10.418681 8.649057 6.871379 48 H 7.039595 7.512471 8.569092 6.966307 6.133634 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636036 6.810998 0.000000 19 C 1.384513 2.782517 7.994657 0.000000 20 C 2.757631 1.391011 8.145550 2.424299 0.000000 21 C 3.731633 4.287560 6.816603 4.489379 4.968120 22 C 6.652303 7.287906 1.372822 8.004549 8.553542 23 C 2.367712 2.385564 8.641798 1.386633 1.385719 24 C 7.909671 7.790308 1.469619 9.260190 9.158668 25 C 4.868461 4.321527 7.245367 5.534892 5.046617 26 C 9.121538 9.147850 2.509726 10.486504 10.512996 27 C 8.108468 7.569858 2.479903 9.408976 8.940790 28 C 10.316309 10.141119 3.778347 11.673621 11.519069 29 C 9.428755 8.737520 3.759334 10.712035 10.097851 30 C 10.459636 9.962881 4.270504 11.781710 11.336337 31 C 11.804674 11.180044 5.699206 13.112162 12.543590 32 H 2.737062 3.848244 4.306415 3.965318 4.814153 33 H 4.134939 4.488027 3.615717 5.466168 5.743750 34 H 2.891693 4.127452 4.771030 4.169369 5.121764 35 H 4.557358 3.838218 4.084242 5.576613 4.990217 36 H 3.362642 2.994979 5.340601 4.143323 3.838149 37 H 4.538619 4.624577 4.295124 5.499228 5.569500 38 H 4.017312 2.902307 4.920625 5.072545 4.221583 39 H 3.350989 1.084197 6.601653 3.866640 2.149059 40 H 2.152548 3.865870 8.646613 1.083406 3.410364 41 H 3.841640 2.165542 8.914744 3.399809 1.084098 42 H 3.659552 4.779523 7.089157 4.344969 5.339381 43 H 7.570607 8.327182 2.219003 8.912161 9.579556 44 H 5.755361 4.870749 7.951378 6.316570 5.500908 45 H 9.244948 9.539877 2.743334 10.612684 10.879397 46 H 7.344906 6.609463 2.665950 8.600218 7.968641 47 H 11.248124 11.171508 4.654609 12.614361 12.548313 48 H 9.768556 8.819903 4.627223 10.996797 10.146678 21 22 23 24 25 21 C 0.000000 22 C 6.865381 0.000000 23 C 5.034221 8.842610 0.000000 24 C 7.809721 2.537810 9.794821 0.000000 25 C 2.087964 7.656304 5.589228 7.938311 0.000000 26 C 8.860963 3.027166 11.096150 1.402481 9.063298 27 C 7.964094 3.773348 9.752114 1.402074 7.737626 28 C 9.897128 4.409801 12.199401 2.423938 9.886060 29 C 9.100001 4.955235 10.985579 2.424430 8.681621 30 C 10.010043 5.216332 12.154653 2.801099 9.716497 31 C 11.236036 6.621419 13.424520 4.229821 10.792410 32 H 4.930147 4.212457 4.835363 5.685516 6.023398 33 H 3.204903 3.814914 6.126656 4.638906 3.869540 34 H 2.645421 4.587726 5.111640 6.034143 4.133731 35 H 6.388395 4.860801 5.730799 4.884362 6.510185 36 H 6.128446 5.779449 4.318546 6.387755 6.558240 37 H 6.990523 4.636651 5.932662 5.352288 7.578214 38 H 3.678116 5.655576 5.122437 5.609557 3.143101 39 H 4.679338 7.269680 3.373134 7.411564 4.271897 40 H 4.997371 8.505786 2.161842 9.976011 6.280268 41 H 5.756668 9.426399 2.144062 9.831606 5.516556 42 H 1.081222 6.931539 5.128264 8.198087 3.147717 43 H 7.601021 1.080641 9.813831 2.947277 8.461004 44 H 3.133525 8.476930 6.176841 8.503656 1.081383 45 H 9.019596 2.730980 11.340587 2.164019 9.448819 46 H 7.351600 4.035932 8.845509 2.145650 7.018228 47 H 10.754786 5.071000 13.190504 3.407457 10.804004 48 H 9.421794 5.897053 11.138235 3.408125 8.776093 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411092 2.410781 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805448 6.136435 8.072410 7.514967 8.387779 33 H 5.721146 4.944083 6.821085 6.181654 7.024252 34 H 7.062260 6.491964 8.281269 7.799265 8.611880 35 H 6.220021 4.672155 7.159051 5.857796 7.008503 36 H 7.680642 6.352866 8.737933 7.591668 8.703953 37 H 6.509300 5.543390 7.605432 6.793272 7.734039 38 H 6.934339 5.261330 7.787774 6.336903 7.532016 39 H 8.798653 7.011771 9.683952 8.086938 9.371946 40 H 11.143490 10.233265 12.379575 11.563751 12.577480 41 H 11.211152 9.483307 12.144330 10.562405 11.853848 42 H 9.180955 8.513855 10.297770 9.705910 10.541541 43 H 2.920388 4.319162 4.255578 5.319329 5.297535 44 H 9.627795 8.152826 10.338833 8.975222 10.043299 45 H 1.085031 3.403478 2.130731 3.873243 3.388034 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787855 0.000000 33 H 8.341250 3.261746 0.000000 34 H 9.973310 2.603379 1.780094 0.000000 35 H 8.249946 3.058834 4.249783 4.735870 0.000000 36 H 9.982330 2.499367 4.712254 4.526218 1.776515 37 H 9.042553 2.476768 4.853555 4.871830 1.774490 38 H 8.699026 4.031752 2.587881 3.459651 3.476231 39 H 10.520369 4.305852 4.524072 4.585745 3.527397 40 H 13.934684 4.492631 6.144180 4.649090 6.449392 41 H 12.998072 5.792892 6.597536 6.122849 5.550091 42 H 11.813961 4.889326 3.590345 2.545346 6.820991 43 H 6.631969 5.145994 4.654068 5.368066 5.917940 44 H 11.022180 6.955344 4.763076 5.185874 7.106255 45 H 4.580464 6.837732 5.915758 7.074756 6.688101 46 H 4.597401 5.567263 4.465309 5.991407 3.810036 47 H 2.673269 8.950973 7.705415 9.117837 8.180174 48 H 2.674340 8.044112 6.678832 8.328768 6.072755 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977412 4.811924 0.000000 39 H 3.143785 4.689564 2.417423 0.000000 40 H 4.950481 6.148086 6.050198 4.949954 0.000000 41 H 4.505075 6.273573 4.772285 2.500857 4.298288 42 H 6.392296 7.163630 4.507818 5.346334 4.632120 43 H 6.816162 5.599031 6.649001 8.330270 9.345319 44 H 7.241566 8.324756 3.667309 4.655993 7.096521 45 H 7.994157 6.725664 7.455462 9.302807 11.180642 46 H 5.518045 4.926296 4.358693 5.995169 9.476948 47 H 9.725433 8.521560 8.815322 10.740914 13.282381 48 H 7.835229 7.203422 6.429822 8.063295 11.906410 41 42 43 44 45 41 H 0.000000 42 H 6.217342 0.000000 43 H 10.471582 7.594984 0.000000 44 H 5.780942 4.164694 9.283730 0.000000 45 H 11.649258 9.216848 2.258576 10.095926 0.000000 46 H 8.464595 7.965336 4.788836 7.408437 4.295499 47 H 13.195302 11.108161 4.705752 11.263820 2.454266 48 H 10.506706 10.117138 6.341156 8.950720 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758236 0.0626007 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7329759506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3210 638. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3365 1631. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000545 -0.000002411 -0.000001448 2 9 0.000000322 -0.000001799 -0.000000142 3 9 -0.000000184 0.000000975 0.000000213 4 8 -0.000000204 0.000001028 0.000000540 5 7 -0.000000012 -0.000000623 0.000002332 6 7 -0.000000133 -0.000000296 -0.000001034 7 7 -0.000000313 0.000000235 0.000002915 8 7 -0.000000231 -0.000001024 0.000004157 9 7 -0.000000391 0.000001810 -0.000000435 10 6 -0.000000092 0.000000066 0.000000150 11 6 0.000000129 -0.000000348 -0.000001262 12 6 0.000000211 -0.000001125 0.000001064 13 6 -0.000000011 0.000000241 0.000000237 14 6 -0.000000075 0.000000873 -0.000002049 15 6 0.000000288 -0.000000630 -0.000001447 16 6 0.000000158 -0.000000488 -0.000000367 17 6 -0.000000277 0.000001435 0.000000431 18 6 0.000000372 -0.000000878 -0.000001242 19 6 -0.000000086 -0.000000435 -0.000000179 20 6 -0.000000268 0.000001720 0.000000429 21 6 0.000000117 -0.000001317 0.000002940 22 6 0.000000307 -0.000002011 -0.000001510 23 6 -0.000000130 0.000000730 0.000000475 24 6 0.000000101 -0.000000315 -0.000001061 25 6 0.000000075 0.000000255 0.000003835 26 6 0.000000261 -0.000000887 -0.000001330 27 6 -0.000000060 0.000000918 -0.000000774 28 6 0.000000060 -0.000000339 -0.000001267 29 6 -0.000000163 0.000001429 -0.000000511 30 6 -0.000000089 0.000000834 -0.000000768 31 6 -0.000000271 0.000001394 -0.000000631 32 1 0.000000323 -0.000001031 -0.000001476 33 1 0.000000158 -0.000001091 0.000001072 34 1 0.000000316 -0.000001792 0.000000741 35 1 -0.000000204 0.000001485 -0.000001808 36 1 -0.000000102 0.000001129 -0.000002048 37 1 0.000000063 0.000000505 -0.000003041 38 1 -0.000000311 0.000001151 0.000001338 39 1 -0.000000433 0.000002180 0.000000582 40 1 0.000000264 -0.000001128 -0.000000208 41 1 -0.000000502 0.000002604 0.000000636 42 1 0.000000336 -0.000002207 0.000002632 43 1 0.000000602 -0.000002787 -0.000001611 44 1 -0.000000420 0.000000949 0.000004597 45 1 0.000000427 -0.000001859 -0.000001553 46 1 -0.000000230 0.000001384 -0.000000567 47 1 0.000000203 -0.000000887 -0.000001286 48 1 -0.000000443 0.000002376 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004597 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000061 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= 2.40D-10 DEPred=-2.36D-11 R=-1.01D+01 Trust test=-1.01D+01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 ITU= 0 Eigenvalues --- 0.00096 0.00159 0.00299 0.00374 0.00574 Eigenvalues --- 0.00591 0.00985 0.01246 0.01495 0.01540 Eigenvalues --- 0.01823 0.01911 0.01974 0.02067 0.02079 Eigenvalues --- 0.02136 0.02145 0.02166 0.02176 0.02193 Eigenvalues --- 0.02196 0.02209 0.02211 0.02238 0.02247 Eigenvalues --- 0.02255 0.02272 0.02280 0.02296 0.02458 Eigenvalues --- 0.02519 0.02564 0.02805 0.02924 0.03902 Eigenvalues --- 0.04897 0.04954 0.05527 0.05623 0.05697 Eigenvalues --- 0.05769 0.05847 0.06367 0.06610 0.06843 Eigenvalues --- 0.07464 0.08135 0.08503 0.09342 0.12577 Eigenvalues --- 0.14535 0.14793 0.15608 0.15964 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16028 0.16079 0.16195 0.16882 0.17224 Eigenvalues --- 0.17696 0.18922 0.20168 0.22002 0.22348 Eigenvalues --- 0.22753 0.23139 0.23377 0.23967 0.24142 Eigenvalues --- 0.24432 0.24699 0.24902 0.25010 0.25036 Eigenvalues --- 0.25173 0.25714 0.25866 0.26564 0.27381 Eigenvalues --- 0.28631 0.28827 0.29541 0.30624 0.31413 Eigenvalues --- 0.32352 0.33050 0.34102 0.34451 0.34497 Eigenvalues --- 0.34520 0.34633 0.34805 0.35102 0.35270 Eigenvalues --- 0.35404 0.35412 0.35465 0.35513 0.35538 Eigenvalues --- 0.35600 0.35657 0.35793 0.35993 0.36050 Eigenvalues --- 0.36334 0.41487 0.41892 0.42562 0.42893 Eigenvalues --- 0.43048 0.44718 0.45147 0.45821 0.46310 Eigenvalues --- 0.46716 0.46932 0.47625 0.47750 0.47867 Eigenvalues --- 0.48706 0.48840 0.49889 0.50347 0.52561 Eigenvalues --- 0.53508 0.54243 0.56615 0.57294 0.61412 Eigenvalues --- 0.64173 0.66691 1.27066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-8.26189759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37877 0.62123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 0.00000 -0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 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-0.00000 0.00000 -0.00000 -3.14013 D97 3.14079 0.00000 0.00000 -0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 -0.00000 0.00000 -0.00241 D99 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 -0.00000 0.00000 3.13818 D101 -3.13666 -0.00000 -0.00000 -0.00000 -0.00000 -3.13667 D102 0.01225 -0.00000 -0.00001 -0.00000 -0.00001 0.01225 D103 0.00435 0.00000 -0.00000 -0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 -0.00001 -0.00000 -0.00001 -3.12992 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14008 D109 -0.00224 -0.00000 0.00000 -0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D111 3.13214 -0.00000 0.00000 0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13734 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00162 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.203028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709285 2.571364 2 9 0 -3.564332 -1.101371 1.742728 3 9 0 -7.000660 -1.092412 -1.427731 4 8 0 -0.861640 0.273320 -1.259793 5 7 0 -2.120087 2.033936 0.719854 6 7 0 1.546552 -1.026236 0.237136 7 7 0 -1.816548 2.732711 -0.393806 8 7 0 -3.499005 3.732988 0.722349 9 7 0 8.638063 0.955723 -1.671389 10 6 0 -1.551097 -0.214869 -0.139028 11 6 0 -0.886726 -1.567971 0.262913 12 6 0 -1.421547 0.801590 1.018287 13 6 0 -3.028171 -0.455075 -0.473506 14 6 0 -0.802807 -2.519061 -0.932058 15 6 0 0.476092 -1.389264 0.874512 16 6 0 -3.962144 -0.883081 0.470044 17 6 0 -3.505827 -0.255425 -1.770189 18 6 0 2.646857 -0.972238 1.061828 19 6 0 -5.298110 -1.104217 0.181649 20 6 0 -4.838136 -0.464456 -2.111025 21 6 0 -3.125328 2.640829 1.368290 22 6 0 2.399013 -1.310578 2.369016 23 6 0 -5.713734 -0.885732 -1.123061 24 6 0 3.941203 -0.567679 0.495454 25 6 0 -2.673248 3.739744 -0.348569 26 6 0 5.121319 -0.598929 1.252621 27 6 0 4.005402 -0.136985 -0.837285 28 6 0 6.329457 -0.207896 0.701068 29 6 0 5.208883 0.255688 -1.400045 30 6 0 6.380257 0.223348 -0.632135 31 6 0 7.625023 0.627077 -1.205551 32 1 0 -1.531944 -2.012259 1.027369 33 1 0 -0.362449 1.029542 1.164162 34 1 0 -1.834798 0.404889 1.945657 35 1 0 -0.143717 -2.105467 -1.696709 36 1 0 -1.792615 -2.678754 -1.367346 37 1 0 -0.405893 -3.486468 -0.613699 38 1 0 -1.052404 1.228916 -1.322068 39 1 0 -2.797168 0.066022 -2.525145 40 1 0 -5.986652 -1.434892 0.949980 41 1 0 -5.197087 -0.306521 -3.121708 42 1 0 -3.540212 2.262368 2.292238 43 1 0 3.081813 -1.342848 3.205991 44 1 0 -2.693185 4.502173 -1.115181 45 1 0 5.103100 -0.938052 2.283134 46 1 0 3.093000 -0.114379 -1.422588 47 1 0 7.237090 -0.236677 1.294411 48 1 0 5.248618 0.589031 -2.431662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603978 4.267253 6.291342 0.000000 5 N 5.065639 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328563 8.708099 3.119140 4.800199 7 N 5.924185 4.724373 6.524997 2.776757 1.349319 8 N 7.146104 4.941302 6.337895 4.780573 2.188195 9 N 9.347200 12.836910 15.774152 9.533071 11.073319 10 C 3.855039 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361181 2.389481 3.834542 12 C 3.663288 2.955943 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417159 2.905839 14 C 3.915609 4.097602 6.379216 2.812164 5.019345 15 C 1.747908 4.142669 7.828809 3.018107 4.299112 16 C 5.222583 1.351158 3.588586 3.733996 3.458983 17 C 6.249032 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249733 9.964282 4.387583 5.646042 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946996 3.786421 6.064076 4.199547 1.341379 22 C 1.711330 5.999791 10.139859 5.129215 5.858991 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627160 11.121976 5.182227 6.599848 25 C 7.065187 5.348265 6.575774 4.016011 2.087414 26 C 4.701655 8.713965 12.424580 6.547431 7.723587 27 C 4.970653 8.055270 11.063221 4.902546 6.682754 28 C 6.075740 9.988514 13.527977 7.469165 8.741908 29 C 6.288124 9.417427 12.283773 6.072169 7.833897 30 C 6.762370 10.309689 13.468969 7.269217 8.795564 31 C 8.187134 11.699638 14.728089 8.494206 10.032628 32 H 2.769452 2.339242 6.064692 3.302164 4.100264 33 H 3.273002 3.889419 7.435485 2.587782 2.072561 34 H 3.395227 2.302452 6.348842 3.352500 2.058586 35 H 4.378014 4.953639 6.936591 2.522883 5.184638 36 H 4.785769 3.911480 5.444617 3.097261 5.164600 37 H 3.825239 4.606210 7.062939 3.842025 5.932258 38 H 5.199052 4.597063 6.386038 0.976439 2.440789 39 H 6.456635 4.490666 4.496179 2.321715 3.855016 40 H 6.931661 2.570471 2.607492 5.836679 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450071 42 H 5.850913 3.408413 6.088302 4.873189 2.131038 43 H 2.446998 6.809603 11.099115 6.173010 6.681565 44 H 8.000534 6.350294 7.067631 4.610711 3.128576 45 H 4.433103 8.685798 12.660780 7.042576 7.965613 46 H 4.898828 7.437301 10.140934 3.976932 6.031716 47 H 6.776344 10.845248 14.520877 8.507261 9.645858 48 H 7.111679 9.897023 12.404835 6.229624 8.143564 6 7 8 9 10 6 N 0.000000 7 N 5.083130 0.000000 8 N 6.952934 2.253224 0.000000 9 N 7.606587 10.681235 12.678785 0.000000 10 C 3.224166 2.970455 4.485743 10.370024 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572220 2.424718 3.605066 10.414119 1.545752 13 C 4.664689 3.411211 4.380825 11.812124 1.533402 14 C 3.019110 5.375732 7.006758 10.087158 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515476 4.292292 4.646100 12.912481 2.575000 17 C 5.490905 3.698250 4.703215 12.204537 2.546234 18 C 1.376119 5.980593 7.747646 6.861637 4.431532 19 C 6.845331 5.212911 5.189189 14.208941 3.864438 20 C 6.825958 4.722364 5.238303 13.557955 3.841314 21 C 6.045936 2.196891 1.322757 12.266075 3.592384 22 C 2.313537 6.461603 7.933201 7.770890 4.805646 23 C 7.387938 5.367774 5.444551 14.479838 4.329657 24 C 2.451807 6.695898 8.596738 5.392259 5.540072 25 C 6.392521 1.322913 1.352326 11.723753 4.116077 26 C 3.740691 7.870486 9.662126 4.830556 6.826810 27 C 2.826852 6.505915 8.586342 4.832317 5.600742 28 C 4.874535 8.729451 10.589131 3.508878 7.925209 29 C 4.211456 7.516970 9.613713 3.510406 6.892671 30 C 5.067721 8.575622 10.571282 2.591161 7.958741 31 C 6.462399 9.707517 11.709290 1.162439 9.276180 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954638 2.728085 4.164349 9.436897 2.158644 34 H 4.049777 3.300329 3.916926 11.093568 2.193285 35 H 2.785948 5.282412 7.155232 9.300064 2.825146 36 H 4.056503 5.498391 6.956222 11.049928 2.763662 37 H 3.254028 6.380947 7.966989 10.131383 3.498595 38 H 3.777751 1.925353 4.054118 9.700608 1.932045 39 H 5.262236 3.551824 4.948275 11.501521 2.706502 40 H 7.577883 6.046854 5.739963 15.048884 4.727424 41 H 7.568123 5.301550 5.829056 13.968109 4.711478 42 H 6.396368 3.225999 2.151505 12.873540 4.000542 43 H 3.357286 7.318651 8.674086 7.742363 5.824546 44 H 7.097002 2.102349 2.148838 11.886288 4.950528 45 H 4.104013 8.277803 9.912158 5.632104 7.118160 46 H 2.444927 5.767839 7.928273 5.652853 4.819259 47 H 5.841529 9.676554 11.460769 3.490059 8.904350 48 H 4.841164 7.659294 9.815965 3.492966 7.220703 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824099 4.485282 17 C 3.565947 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438499 5.901749 4.274158 2.218382 19 C 4.436438 4.399977 2.450151 4.842507 5.822604 20 C 4.739934 4.802973 2.440806 4.679236 6.165202 21 C 4.893588 2.531437 3.603648 6.108205 5.427310 22 C 3.911266 4.569727 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178943 6.523633 24 C 4.935945 5.559437 7.037310 5.324595 3.581296 25 C 5.633597 3.473874 4.211661 6.558326 6.141741 26 C 6.165644 6.695183 8.331530 6.599622 4.727128 27 C 5.214506 5.811699 7.050153 5.366762 4.117582 28 C 7.356295 7.822899 9.434295 7.673185 5.973909 29 C 6.576291 7.078767 8.319418 6.637670 5.502616 30 C 7.537836 7.995399 9.434189 7.694619 6.303147 31 C 8.912042 9.317529 10.733009 9.000072 7.713592 32 H 1.094573 2.816028 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576367 34 H 2.760914 1.090029 2.831260 4.230335 3.115534 35 H 2.163581 4.177922 3.541199 1.090941 2.740125 36 H 2.170765 4.235769 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776472 3.743812 39 H 3.754064 3.871602 2.129349 3.632913 4.938599 40 H 5.147720 5.083965 3.426217 5.620475 6.463345 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082386 2.871509 3.911013 6.383693 5.610263 43 H 4.945876 5.446551 7.187402 5.796309 3.496818 44 H 6.481442 4.456799 5.009818 7.273568 6.979413 45 H 6.352645 6.870023 8.599412 6.907734 4.857676 46 H 4.559831 5.213253 6.203673 4.604392 3.708127 47 H 8.296548 8.725035 10.418676 8.649068 6.871380 48 H 7.039591 7.512552 8.569117 6.966261 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810996 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287554 6.816619 4.489372 4.968112 22 C 6.652306 7.287902 1.372822 8.004552 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909679 7.790309 1.469619 9.260197 9.158668 25 C 4.868458 4.321523 7.245379 5.534888 5.046612 26 C 9.121540 9.147844 2.509726 10.486506 10.512990 27 C 8.108487 7.569868 2.479903 9.408990 8.940795 28 C 10.316313 10.141114 3.778347 11.673624 11.519064 29 C 9.428774 8.737530 3.759335 10.712049 10.097856 30 C 10.459648 9.962884 4.270504 11.781719 11.336337 31 C 11.804688 11.180048 5.699206 13.112172 12.543591 32 H 2.737066 3.848249 4.306414 3.965323 4.814159 33 H 4.134940 4.488026 3.615732 5.466169 5.743749 34 H 2.891696 4.127454 4.771044 4.169371 5.121765 35 H 4.557350 3.838208 4.084243 5.576603 4.990205 36 H 3.362634 2.994980 5.340599 4.143313 3.838147 37 H 4.538618 4.624577 4.295116 5.499226 5.569500 38 H 4.017311 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646620 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399808 1.084098 42 H 3.659544 4.779516 7.089175 4.344961 5.339373 43 H 7.570610 8.327177 2.219003 8.912165 9.579553 44 H 5.755359 4.870745 7.951389 6.316566 5.500903 45 H 9.244943 9.539866 2.743335 10.612682 10.879389 46 H 7.344932 6.609481 2.665950 8.600237 7.968653 47 H 11.248123 11.171500 4.654609 12.614361 12.548306 48 H 9.768580 8.819919 4.627223 10.996816 10.146687 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034213 8.842611 0.000000 24 C 7.809752 2.537811 9.794823 0.000000 25 C 2.087964 7.656295 5.589223 7.938339 0.000000 26 C 8.860960 3.027166 11.096148 1.402481 9.063287 27 C 7.964178 3.773350 9.752123 1.402074 7.737715 28 C 9.897140 4.409801 12.199400 2.423938 9.886066 29 C 9.100091 4.955237 10.985587 2.424430 8.681719 30 C 10.010098 5.216333 12.154657 2.801100 9.716553 31 C 11.236099 6.621420 13.424524 4.229821 10.792475 32 H 4.930144 4.212457 4.835368 5.685515 6.023397 33 H 3.204905 3.814906 6.126656 4.638934 3.869540 34 H 2.645420 4.587724 5.111642 6.034167 4.133731 35 H 6.388392 4.860807 5.730787 4.884357 6.510184 36 H 6.128441 5.779452 4.318539 6.387749 6.558242 37 H 6.990521 4.636657 5.932660 5.352270 7.578214 38 H 3.678116 5.655564 5.122435 5.609568 3.143102 39 H 4.679333 7.269673 3.373134 7.411562 4.271893 40 H 4.997365 8.505792 2.161842 9.976019 6.280264 41 H 5.756660 9.426395 2.144062 9.831603 5.516550 42 H 1.081222 6.931539 5.128255 8.198120 3.147717 43 H 7.601015 1.080641 9.813832 2.947278 8.460991 44 H 3.133524 8.476920 6.176836 8.503684 1.081383 45 H 9.019555 2.730977 11.340582 2.164020 9.448769 46 H 7.351719 4.035935 8.845522 2.145650 7.018361 47 H 10.754776 5.070998 13.190500 3.407457 10.803986 48 H 9.421915 5.897056 11.138246 3.408125 8.776231 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136431 8.072411 7.514963 8.387777 33 H 5.721142 4.944158 6.821094 6.181727 7.024295 34 H 7.062260 6.492021 8.281278 7.799322 8.611916 35 H 6.220034 4.672121 7.159057 5.857763 7.008490 36 H 7.680651 6.352839 8.737937 7.591640 8.703940 37 H 6.509310 5.543334 7.605431 6.793216 7.734009 38 H 6.934328 5.261378 7.787771 6.336952 7.532039 39 H 8.798644 7.011779 9.683944 8.086945 9.371946 40 H 11.143494 10.233280 12.379580 11.563766 12.577491 41 H 11.211145 9.483308 12.144322 10.562406 11.853844 42 H 9.180955 8.513935 10.297785 9.705997 10.541596 43 H 2.920386 4.319167 4.255578 5.319334 5.297538 44 H 9.627782 8.152918 10.338838 8.975325 10.043356 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341297 3.261745 0.000000 34 H 9.973349 2.603378 1.780094 0.000000 35 H 8.249931 3.058834 4.249789 4.735871 0.000000 36 H 9.982315 2.499366 4.712257 4.526216 1.776515 37 H 9.042519 2.476770 4.853558 4.871831 1.774490 38 H 8.699053 4.031753 2.587880 3.459652 3.476230 39 H 10.520370 4.305857 4.524070 4.585746 3.527389 40 H 13.934695 4.492635 6.144181 4.649092 6.449382 41 H 12.998068 5.792897 6.597535 6.122850 5.550079 42 H 11.814024 4.889322 3.590347 2.545345 6.820986 43 H 6.631972 5.145994 4.654057 5.368062 5.917947 44 H 11.022248 6.955344 4.763076 5.185874 7.106255 45 H 4.580463 6.837739 5.915721 7.074730 6.688131 46 H 4.597401 5.567256 4.465418 5.991486 3.809975 47 H 2.673269 8.950975 7.705406 9.117833 8.180189 48 H 2.674341 8.044105 6.678928 8.328843 6.072706 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811924 0.000000 39 H 3.143791 4.689565 2.417421 0.000000 40 H 4.950469 6.148083 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392287 7.163626 4.507817 5.346328 4.632111 43 H 6.816166 5.599038 6.648988 8.330262 9.345326 44 H 7.241569 8.324757 3.667311 4.655990 7.096517 45 H 7.994182 6.725702 7.455431 9.302793 11.180642 46 H 5.517999 4.926210 4.358775 5.995186 9.476967 47 H 9.725445 8.521573 8.815307 10.740902 13.282383 48 H 7.835187 7.203345 6.429893 8.063309 11.906429 41 42 43 44 45 41 H 0.000000 42 H 6.217334 0.000000 43 H 10.471578 7.594981 0.000000 44 H 5.780936 4.164694 9.283717 0.000000 45 H 11.649249 9.216811 2.258567 10.095873 0.000000 46 H 8.464601 7.965447 4.788842 7.408574 4.295500 47 H 13.195292 11.108155 4.705749 11.263800 2.454264 48 H 10.506709 10.117253 6.341162 8.950868 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7323414202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1636 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1474 487. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000541 -0.000002289 -0.000001638 2 9 0.000000304 -0.000001731 -0.000000426 3 9 -0.000000252 0.000000971 0.000000233 4 8 -0.000000207 0.000001086 0.000000458 5 7 0.000000012 -0.000000769 0.000002300 6 7 0.000000140 -0.000000122 -0.000001188 7 7 -0.000000158 0.000000207 0.000002918 8 7 -0.000000018 -0.000000782 0.000004012 9 7 -0.000000305 0.000001870 -0.000000481 10 6 -0.000000057 0.000000040 0.000000146 11 6 0.000000083 -0.000000296 -0.000001191 12 6 0.000000112 -0.000000943 0.000001038 13 6 -0.000000149 0.000000259 0.000000148 14 6 -0.000000065 0.000000766 -0.000002076 15 6 0.000000110 -0.000000836 -0.000001153 16 6 0.000000165 -0.000000607 -0.000000030 17 6 -0.000000215 0.000001434 0.000000518 18 6 0.000000216 -0.000000904 -0.000001122 19 6 0.000000164 -0.000000399 0.000000023 20 6 -0.000000331 0.000001702 0.000000425 21 6 0.000000191 -0.000001458 0.000002956 22 6 0.000000439 -0.000002068 -0.000001503 23 6 -0.000000135 0.000000767 0.000000218 24 6 0.000000100 -0.000000301 -0.000001084 25 6 -0.000000298 0.000000239 0.000003923 26 6 0.000000286 -0.000000943 -0.000001289 27 6 -0.000000127 0.000000931 -0.000000752 28 6 0.000000120 -0.000000401 -0.000001152 29 6 -0.000000234 0.000001482 -0.000000546 30 6 -0.000000109 0.000000820 -0.000000764 31 6 -0.000000249 0.000001380 -0.000000612 32 1 0.000000275 -0.000001002 -0.000001505 33 1 0.000000153 -0.000001089 0.000001080 34 1 0.000000311 -0.000001857 0.000000735 35 1 -0.000000182 0.000001523 -0.000001817 36 1 -0.000000104 0.000001153 -0.000002045 37 1 0.000000042 0.000000522 -0.000003009 38 1 -0.000000269 0.000001138 0.000001362 39 1 -0.000000422 0.000002151 0.000000598 40 1 0.000000200 -0.000001132 -0.000000234 41 1 -0.000000515 0.000002594 0.000000646 42 1 0.000000283 -0.000002229 0.000002707 43 1 0.000000565 -0.000002794 -0.000001678 44 1 -0.000000365 0.000000876 0.000004604 45 1 0.000000414 -0.000001879 -0.000001623 46 1 -0.000000241 0.000001405 -0.000000538 47 1 0.000000216 -0.000000894 -0.000001334 48 1 -0.000000434 0.000002410 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004604 RMS 0.000001254 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 0.000000021 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= -1.48D-10 DEPred=-4.20D-11 R= 3.53D+00 Trust test= 3.53D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= -1 0 Eigenvalues --- 0.00114 0.00208 0.00287 0.00355 0.00548 Eigenvalues --- 0.00556 0.00977 0.01227 0.01462 0.01545 Eigenvalues --- 0.01818 0.01904 0.01946 0.02067 0.02080 Eigenvalues --- 0.02135 0.02141 0.02152 0.02175 0.02192 Eigenvalues --- 0.02195 0.02206 0.02211 0.02235 0.02244 Eigenvalues --- 0.02257 0.02269 0.02277 0.02296 0.02451 Eigenvalues --- 0.02517 0.02557 0.02820 0.02933 0.03864 Eigenvalues --- 0.04687 0.04930 0.05511 0.05613 0.05700 Eigenvalues --- 0.05761 0.05821 0.06304 0.06610 0.06789 Eigenvalues --- 0.07241 0.08002 0.08481 0.09286 0.12041 Eigenvalues --- 0.13455 0.14691 0.15734 0.15968 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16035 0.16087 0.16176 0.16860 0.17261 Eigenvalues --- 0.17643 0.18820 0.19859 0.21995 0.22366 Eigenvalues --- 0.22701 0.23150 0.23391 0.23805 0.24169 Eigenvalues --- 0.24466 0.24695 0.24913 0.24987 0.25016 Eigenvalues --- 0.25221 0.25695 0.25861 0.26637 0.27397 Eigenvalues --- 0.28595 0.28804 0.29563 0.30449 0.31206 Eigenvalues --- 0.32343 0.32912 0.34294 0.34446 0.34492 Eigenvalues --- 0.34534 0.34706 0.34800 0.34994 0.35211 Eigenvalues --- 0.35401 0.35412 0.35434 0.35484 0.35541 Eigenvalues --- 0.35606 0.35654 0.35818 0.35986 0.36013 Eigenvalues --- 0.36523 0.41397 0.41857 0.42417 0.42686 Eigenvalues --- 0.43051 0.44825 0.45064 0.45884 0.46328 Eigenvalues --- 0.46705 0.46939 0.47576 0.47726 0.47788 Eigenvalues --- 0.48591 0.48865 0.50088 0.50375 0.52290 Eigenvalues --- 0.53555 0.54141 0.56208 0.57340 0.61338 Eigenvalues --- 0.64246 0.66806 1.26435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.16606393D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82248 0.17752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 -0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 0.00000 2.49965 R14 2.55552 -0.00000 -0.00000 0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 -0.00000 0.00000 2.19669 R16 2.94811 0.00000 -0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 -0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R50 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 0.00000 -0.00000 0.00000 0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 0.00000 -0.00000 1.95649 A7 1.79293 0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 0.00000 -0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 -0.00000 0.00000 0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 -0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 -0.00000 0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 -0.00000 0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 -0.00000 0.00000 0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 -0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 0.00000 0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 -0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 -0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 -0.00000 0.00000 0.00000 2.10991 A38 2.19054 0.00000 -0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 -0.00000 -0.00000 0.00000 -0.00000 2.08240 A40 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 0.00000 -0.00000 0.00000 0.00000 2.15818 A42 2.13382 0.00000 0.00000 -0.00000 0.00000 2.13382 A43 2.05497 0.00000 -0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 0.00000 0.00000 -0.00000 0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20658 0.00000 -0.00000 0.00000 -0.00000 2.20658 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 0.00000 0.00000 -0.00000 0.00000 2.11096 A50 2.12337 -0.00000 -0.00000 0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 -0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 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 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.813545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709282 2.571366 2 9 0 -3.564332 -1.101369 1.742728 3 9 0 -7.000659 -1.092416 -1.427732 4 8 0 -0.861640 0.273320 -1.259793 5 7 0 -2.120089 2.033937 0.719852 6 7 0 1.546552 -1.026235 0.237137 7 7 0 -1.816549 2.732711 -0.393808 8 7 0 -3.499007 3.732988 0.722344 9 7 0 8.638063 0.955722 -1.671390 10 6 0 -1.551097 -0.214868 -0.139027 11 6 0 -0.886725 -1.567970 0.262915 12 6 0 -1.421548 0.801592 1.018286 13 6 0 -3.028170 -0.455076 -0.473506 14 6 0 -0.802806 -2.519061 -0.932055 15 6 0 0.476092 -1.389261 0.874514 16 6 0 -3.962144 -0.883081 0.470045 17 6 0 -3.505827 -0.255427 -1.770190 18 6 0 2.646857 -0.972237 1.061829 19 6 0 -5.298109 -1.104218 0.181650 20 6 0 -4.838136 -0.464460 -2.111026 21 6 0 -3.125330 2.640830 1.368286 22 6 0 2.399014 -1.310575 2.369017 23 6 0 -5.713734 -0.885735 -1.123061 24 6 0 3.941204 -0.567679 0.495454 25 6 0 -2.673250 3.739744 -0.348573 26 6 0 5.121322 -0.598942 1.252617 27 6 0 4.005400 -0.136973 -0.837281 28 6 0 6.329460 -0.207910 0.701064 29 6 0 5.208881 0.255700 -1.400041 30 6 0 6.380257 0.223347 -0.632135 31 6 0 7.625024 0.627076 -1.205551 32 1 0 -1.531943 -2.012256 1.027372 33 1 0 -0.362450 1.029544 1.164161 34 1 0 -1.834799 0.404892 1.945657 35 1 0 -0.143716 -2.105467 -1.696707 36 1 0 -1.792615 -2.678755 -1.367343 37 1 0 -0.405892 -3.486468 -0.613694 38 1 0 -1.052404 1.228916 -1.322069 39 1 0 -2.797168 0.066019 -2.525145 40 1 0 -5.986652 -1.434892 0.949980 41 1 0 -5.197086 -0.306526 -3.121709 42 1 0 -3.540214 2.262370 2.292234 43 1 0 3.081814 -1.342845 3.205992 44 1 0 -2.693186 4.502172 -1.115185 45 1 0 5.103105 -0.938077 2.283126 46 1 0 3.092996 -0.114356 -1.422581 47 1 0 7.237095 -0.236702 1.294403 48 1 0 5.248614 0.589054 -2.431655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603978 4.267252 6.291342 0.000000 5 N 5.065640 3.600314 6.181114 2.932995 0.000000 6 N 2.560129 5.328563 8.708099 3.119140 4.800200 7 N 5.924186 4.724373 6.524998 2.776758 1.349319 8 N 7.146105 4.941301 6.337895 4.780573 2.188195 9 N 9.347199 12.836911 15.774152 9.533072 11.073320 10 C 3.855039 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663289 2.955943 6.379400 2.404623 1.447652 13 C 5.009704 2.369991 4.134902 2.417160 2.905840 14 C 3.915608 4.097602 6.379215 2.812164 5.019345 15 C 1.747908 4.142669 7.828809 3.018107 4.299112 16 C 5.222583 1.351158 3.588586 3.733996 3.458983 17 C 6.249032 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249734 9.964282 4.387584 5.646043 19 C 6.528530 2.333015 2.342845 4.863911 4.498611 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946998 3.786421 6.064076 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129215 5.858993 23 C 7.487971 3.588757 1.338551 4.990482 4.983483 24 C 3.976784 7.627161 11.121976 5.182227 6.599850 25 C 7.065188 5.348265 6.575775 4.016011 2.087414 26 C 4.701655 8.713968 12.424581 6.547434 7.723596 27 C 4.970653 8.055268 11.063220 4.902544 6.682748 28 C 6.075740 9.988516 13.527978 7.469167 8.741916 29 C 6.288124 9.417425 12.283772 6.072167 7.833892 30 C 6.762370 10.309689 13.468969 7.269218 8.795566 31 C 8.187134 11.699639 14.728089 8.494207 10.032629 32 H 2.769452 2.339242 6.064692 3.302164 4.100264 33 H 3.273003 3.889418 7.435485 2.587782 2.072561 34 H 3.395228 2.302452 6.348842 3.352500 2.058586 35 H 4.378014 4.953639 6.936590 2.522883 5.184638 36 H 4.785769 3.911480 5.444616 3.097261 5.164600 37 H 3.825239 4.606210 7.062938 3.842025 5.932258 38 H 5.199053 4.597063 6.386038 0.976439 2.440789 39 H 6.456635 4.490666 4.496179 2.321715 3.855016 40 H 6.931661 2.570471 2.607492 5.836679 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450071 42 H 5.850915 3.408413 6.088302 4.873189 2.131038 43 H 2.446998 6.809604 11.099116 6.173010 6.681567 44 H 8.000535 6.350294 7.067632 4.610712 3.128576 45 H 4.433103 8.685802 12.660781 7.042581 7.965627 46 H 4.898828 7.437297 10.140932 3.976926 6.031702 47 H 6.776344 10.845251 14.520878 8.507265 9.645869 48 H 7.111679 9.897021 12.404833 6.229619 8.143554 6 7 8 9 10 6 N 0.000000 7 N 5.083130 0.000000 8 N 6.952935 2.253224 0.000000 9 N 7.606587 10.681237 12.678788 0.000000 10 C 3.224166 2.970455 4.485743 10.370025 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572221 2.424718 3.605066 10.414120 1.545752 13 C 4.664689 3.411212 4.380825 11.812125 1.533402 14 C 3.019110 5.375732 7.006758 10.087158 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515476 4.292292 4.646100 12.912481 2.575000 17 C 5.490905 3.698251 4.703214 12.204537 2.546233 18 C 1.376119 5.980595 7.747648 6.861637 4.431533 19 C 6.845330 5.212911 5.189189 14.208941 3.864437 20 C 6.825958 4.722365 5.238303 13.557955 3.841314 21 C 6.045937 2.196891 1.322757 12.266077 3.592384 22 C 2.313537 6.461605 7.933204 7.770890 4.805647 23 C 7.387938 5.367775 5.444551 14.479838 4.329657 24 C 2.451807 6.695900 8.596741 5.392259 5.540073 25 C 6.392522 1.322913 1.352326 11.723755 4.116077 26 C 3.740690 7.870495 9.662137 4.830555 6.826813 27 C 2.826852 6.505908 8.586335 4.832317 5.600740 28 C 4.874535 8.729459 10.589141 3.508878 7.925212 29 C 4.211456 7.516964 9.613708 3.510406 6.892670 30 C 5.067721 8.575624 10.571285 2.591161 7.958742 31 C 6.462399 9.707518 11.709293 1.162439 9.276181 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954639 2.728085 4.164349 9.436898 2.158644 34 H 4.049778 3.300329 3.916926 11.093569 2.193285 35 H 2.785947 5.282413 7.155232 9.300063 2.825146 36 H 4.056503 5.498392 6.956222 11.049928 2.763662 37 H 3.254028 6.380947 7.966989 10.131382 3.498595 38 H 3.777751 1.925353 4.054118 9.700609 1.932045 39 H 5.262236 3.551825 4.948275 11.501521 2.706502 40 H 7.577882 6.046854 5.739963 15.048884 4.727424 41 H 7.568123 5.301551 5.829056 13.968108 4.711478 42 H 6.396369 3.225999 2.151504 12.873542 4.000541 43 H 3.357286 7.318653 8.674088 7.742362 5.824547 44 H 7.097002 2.102349 2.148838 11.886290 4.950528 45 H 4.104012 8.277818 9.912176 5.632104 7.118164 46 H 2.444929 5.767824 7.928258 5.652853 4.819254 47 H 5.841528 9.676566 11.460785 3.490059 8.904354 48 H 4.841164 7.659283 9.815952 3.492966 7.220700 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824099 4.485282 17 C 3.565947 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438501 5.901750 4.274157 2.218382 19 C 4.436438 4.399977 2.450150 4.842506 5.822603 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603647 6.108205 5.427310 22 C 3.911266 4.569729 6.185964 4.754910 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935945 5.559439 7.037311 5.324595 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165644 6.695189 8.331533 6.599618 4.727127 27 C 5.214506 5.811695 7.050151 5.366766 4.117582 28 C 7.356294 7.822905 9.434297 7.673182 5.973909 29 C 6.576292 7.078764 8.319416 6.637673 5.502617 30 C 7.537836 7.995400 9.434189 7.694619 6.303147 31 C 8.912042 9.317530 10.733009 9.000072 7.713592 32 H 1.094573 2.816028 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115534 35 H 2.163581 4.177922 3.541198 1.090941 2.740125 36 H 2.170765 4.235769 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776472 3.743812 39 H 3.754064 3.871603 2.129349 3.632913 4.938598 40 H 5.147719 5.083965 3.426217 5.620474 6.463345 41 H 5.623712 5.711583 3.426257 5.385127 7.023323 42 H 5.082386 2.871509 3.911013 6.383692 5.610264 43 H 4.945876 5.446553 7.187402 5.796309 3.496818 44 H 6.481442 4.456799 5.009818 7.273568 6.979414 45 H 6.352644 6.870034 8.599416 6.907727 4.857675 46 H 4.559833 5.213243 6.203669 4.604400 3.708128 47 H 8.296548 8.725044 10.418679 8.649063 6.871380 48 H 7.039592 7.512545 8.569114 6.966267 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731627 4.287553 6.816621 4.489372 4.968112 22 C 6.652307 7.287902 1.372822 8.004553 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909680 7.790309 1.469619 9.260197 9.158668 25 C 4.868458 4.321523 7.245381 5.534888 5.046612 26 C 9.121542 9.147845 2.509726 10.486507 10.512991 27 C 8.108486 7.569867 2.479904 9.408989 8.940794 28 C 10.316314 10.141115 3.778347 11.673625 11.519065 29 C 9.428772 8.737528 3.759335 10.712048 10.097855 30 C 10.459649 9.962884 4.270504 11.781720 11.336337 31 C 11.804688 11.180048 5.699206 13.112172 12.543591 32 H 2.737066 3.848249 4.306414 3.965323 4.814158 33 H 4.134940 4.488026 3.615734 5.466169 5.743749 34 H 2.891696 4.127454 4.771046 4.169371 5.121765 35 H 4.557349 3.838208 4.084242 5.576602 4.990204 36 H 3.362633 2.994979 5.340599 4.143313 3.838146 37 H 4.538617 4.624576 4.295115 5.499225 5.569499 38 H 4.017311 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646620 1.083406 3.410365 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659544 4.779516 7.089177 4.344960 5.339373 43 H 7.570610 8.327177 2.219003 8.912166 9.579553 44 H 5.755359 4.870746 7.951391 6.316567 5.500903 45 H 9.244947 9.539869 2.743335 10.612684 10.879391 46 H 7.344929 6.609478 2.665950 8.600234 7.968650 47 H 11.248126 11.171502 4.654609 12.614363 12.548307 48 H 9.768578 8.819916 4.627223 10.996814 10.146685 21 22 23 24 25 21 C 0.000000 22 C 6.865380 0.000000 23 C 5.034213 8.842611 0.000000 24 C 7.809755 2.537811 9.794823 0.000000 25 C 2.087964 7.656297 5.589223 7.938342 0.000000 26 C 8.860970 3.027166 11.096150 1.402481 9.063298 27 C 7.964172 3.773350 9.752121 1.402074 7.737708 28 C 9.897150 4.409801 12.199401 2.423938 9.886076 29 C 9.100086 4.955237 10.985586 2.424430 8.681713 30 C 10.010100 5.216333 12.154657 2.801100 9.716555 31 C 11.236101 6.621420 13.424524 4.229821 10.792477 32 H 4.930144 4.212457 4.835368 5.685515 6.023397 33 H 3.204905 3.814908 6.126656 4.638936 3.869540 34 H 2.645420 4.587726 5.111642 6.034168 4.133730 35 H 6.388391 4.860807 5.730786 4.884356 6.510184 36 H 6.128441 5.779451 4.318538 6.387749 6.558242 37 H 6.990520 4.636656 5.932660 5.352269 7.578214 38 H 3.678116 5.655565 5.122435 5.609569 3.143102 39 H 4.679333 7.269673 3.373134 7.411562 4.271893 40 H 4.997364 8.505793 2.161842 9.976019 6.280265 41 H 5.756660 9.426395 2.144062 9.831603 5.516550 42 H 1.081222 6.931541 5.128254 8.198122 3.147717 43 H 7.601018 1.080641 9.813833 2.947278 8.460993 44 H 3.133524 8.476922 6.176836 8.503686 1.081383 45 H 9.019571 2.730978 11.340584 2.164020 9.448786 46 H 7.351705 4.035934 8.845520 2.145650 7.018345 47 H 10.754790 5.070999 13.190502 3.407457 10.804001 48 H 9.421905 5.897056 11.138244 3.408125 8.776219 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805449 6.136431 8.072410 7.514963 8.387777 33 H 5.721150 4.944153 6.821101 6.181723 7.024296 34 H 7.062267 6.492017 8.281284 7.799319 8.611917 35 H 6.220029 4.672125 7.159053 5.857766 7.008489 36 H 7.680647 6.352842 8.737933 7.591643 8.703939 37 H 6.509303 5.543339 7.605426 6.793220 7.734009 38 H 6.934333 5.261373 7.787776 6.336949 7.532040 39 H 8.798645 7.011777 9.683946 8.086944 9.371946 40 H 11.143495 10.233279 12.379582 11.563765 12.577491 41 H 11.211146 9.483307 12.144323 10.562405 11.853844 42 H 9.180965 8.513930 10.297795 9.705992 10.541598 43 H 2.920387 4.319166 4.255578 5.319333 5.297537 44 H 9.627793 8.152910 10.338848 8.975318 10.043359 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341298 3.261744 0.000000 34 H 9.973350 2.603378 1.780094 0.000000 35 H 8.249930 3.058834 4.249789 4.735871 0.000000 36 H 9.982315 2.499366 4.712257 4.526216 1.776515 37 H 9.042519 2.476770 4.853558 4.871831 1.774490 38 H 8.699054 4.031753 2.587880 3.459652 3.476231 39 H 10.520370 4.305857 4.524070 4.585746 3.527389 40 H 13.934695 4.492634 6.144181 4.649092 6.449381 41 H 12.998068 5.792897 6.597535 6.122850 5.550078 42 H 11.814026 4.889321 3.590347 2.545345 6.820986 43 H 6.631972 5.145994 4.654059 5.368064 5.917947 44 H 11.022250 6.955344 4.763076 5.185874 7.106255 45 H 4.580463 6.837737 5.915734 7.074741 6.688124 46 H 4.597401 5.567258 4.465406 5.991478 3.809984 47 H 2.673269 8.950974 7.705416 9.117841 8.180183 48 H 2.674341 8.044106 6.678920 8.328836 6.072711 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811925 0.000000 39 H 3.143791 4.689564 2.417421 0.000000 40 H 4.950468 6.148082 6.050197 4.949954 0.000000 41 H 4.505074 6.273572 4.772282 2.500857 4.298288 42 H 6.392287 7.163626 4.507817 5.346328 4.632111 43 H 6.816165 5.599037 6.648989 8.330262 9.345327 44 H 7.241569 8.324757 3.667311 4.655991 7.096517 45 H 7.994175 6.725691 7.455440 9.302795 11.180644 46 H 5.518006 4.926221 4.358764 5.995183 9.476965 47 H 9.725440 8.521565 8.815314 10.740904 13.282385 48 H 7.835192 7.203353 6.429886 8.063307 11.906427 41 42 43 44 45 41 H 0.000000 42 H 6.217334 0.000000 43 H 10.471578 7.594984 0.000000 44 H 5.780937 4.164694 9.283718 0.000000 45 H 11.649250 9.216827 2.258569 10.095890 0.000000 46 H 8.464598 7.965435 4.788841 7.408558 4.295500 47 H 13.195294 11.108169 4.705750 11.263815 2.454265 48 H 10.506707 10.117244 6.341160 8.950854 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322843824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2854 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000590 -0.000002270 -0.000001710 2 9 0.000000285 -0.000001719 -0.000000497 3 9 -0.000000274 0.000000974 0.000000229 4 8 -0.000000215 0.000001103 0.000000438 5 7 0.000000110 -0.000000795 0.000002192 6 7 0.000000116 -0.000000132 -0.000001275 7 7 -0.000000231 0.000000175 0.000003015 8 7 -0.000000025 -0.000000685 0.000003890 9 7 -0.000000245 0.000001876 -0.000000515 10 6 -0.000000056 0.000000047 0.000000179 11 6 0.000000115 -0.000000259 -0.000001190 12 6 0.000000075 -0.000000886 0.000001053 13 6 -0.000000162 0.000000253 0.000000133 14 6 -0.000000052 0.000000765 -0.000002075 15 6 0.000000016 -0.000000892 -0.000001079 16 6 0.000000248 -0.000000628 0.000000115 17 6 -0.000000225 0.000001444 0.000000491 18 6 0.000000322 -0.000000904 -0.000000937 19 6 0.000000138 -0.000000409 0.000000028 20 6 -0.000000311 0.000001713 0.000000398 21 6 0.000000245 -0.000001518 0.000002960 22 6 0.000000393 -0.000002073 -0.000001546 23 6 -0.000000139 0.000000767 0.000000193 24 6 0.000000059 -0.000000306 -0.000001107 25 6 -0.000000292 0.000000241 0.000003960 26 6 0.000000355 -0.000000905 -0.000001280 27 6 -0.000000080 0.000000932 -0.000000813 28 6 0.000000135 -0.000000305 -0.000001329 29 6 -0.000000058 0.000001448 -0.000000466 30 6 -0.000000007 0.000000848 -0.000000800 31 6 -0.000000572 0.000001287 -0.000000456 32 1 0.000000264 -0.000001003 -0.000001501 33 1 0.000000144 -0.000001102 0.000001073 34 1 0.000000317 -0.000001868 0.000000732 35 1 -0.000000181 0.000001525 -0.000001816 36 1 -0.000000116 0.000001150 -0.000002051 37 1 0.000000046 0.000000520 -0.000003009 38 1 -0.000000259 0.000001132 0.000001366 39 1 -0.000000427 0.000002156 0.000000595 40 1 0.000000193 -0.000001136 -0.000000230 41 1 -0.000000516 0.000002595 0.000000658 42 1 0.000000244 -0.000002253 0.000002773 43 1 0.000000562 -0.000002785 -0.000001694 44 1 -0.000000369 0.000000867 0.000004614 45 1 0.000000390 -0.000001852 -0.000001597 46 1 -0.000000260 0.000001373 -0.000000549 47 1 0.000000163 -0.000000869 -0.000001329 48 1 -0.000000453 0.000002364 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004614 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000053 Search for a local minimum. Step number 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= 3.46D-11 DEPred=-1.81D-12 R=-1.91D+01 Trust test=-1.91D+01 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 -1 0 Eigenvalues --- 0.00068 0.00181 0.00313 0.00364 0.00565 Eigenvalues --- 0.00586 0.00982 0.01236 0.01494 0.01545 Eigenvalues --- 0.01823 0.01914 0.01977 0.02067 0.02080 Eigenvalues --- 0.02136 0.02144 0.02169 0.02176 0.02194 Eigenvalues --- 0.02195 0.02209 0.02211 0.02239 0.02250 Eigenvalues --- 0.02256 0.02273 0.02280 0.02293 0.02460 Eigenvalues --- 0.02519 0.02554 0.02805 0.02920 0.03898 Eigenvalues --- 0.04844 0.04940 0.05523 0.05622 0.05696 Eigenvalues --- 0.05769 0.05849 0.06366 0.06625 0.06825 Eigenvalues --- 0.07433 0.08124 0.08513 0.09331 0.12542 Eigenvalues --- 0.14232 0.14781 0.15736 0.15968 0.15996 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16012 Eigenvalues --- 0.16035 0.16094 0.16204 0.16892 0.17177 Eigenvalues --- 0.17697 0.18912 0.20137 0.22003 0.22381 Eigenvalues --- 0.22747 0.23196 0.23414 0.23954 0.24195 Eigenvalues --- 0.24499 0.24710 0.24920 0.24997 0.25023 Eigenvalues --- 0.25108 0.25719 0.25871 0.26616 0.27373 Eigenvalues --- 0.28732 0.28798 0.29593 0.30480 0.31473 Eigenvalues --- 0.32438 0.33000 0.34269 0.34454 0.34487 Eigenvalues --- 0.34524 0.34665 0.34806 0.35117 0.35370 Eigenvalues --- 0.35410 0.35417 0.35445 0.35495 0.35533 Eigenvalues --- 0.35614 0.35660 0.35864 0.35986 0.36036 Eigenvalues --- 0.36405 0.41520 0.42092 0.42539 0.42707 Eigenvalues --- 0.43146 0.44870 0.45177 0.45858 0.46249 Eigenvalues --- 0.46706 0.47025 0.47619 0.47754 0.47836 Eigenvalues --- 0.48509 0.48788 0.50169 0.50412 0.52468 Eigenvalues --- 0.53756 0.54116 0.56561 0.57346 0.61586 Eigenvalues --- 0.64501 0.66796 1.27042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.37637528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23342 0.76658 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 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 -0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 -0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 0.00000 -0.00000 0.00000 -0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 0.00000 -0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R28 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 -0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 -0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 -0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 -0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R50 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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=-5.913176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709286 2.571364 2 9 0 -3.564331 -1.101371 1.742728 3 9 0 -7.000660 -1.092413 -1.427729 4 8 0 -0.861641 0.273320 -1.259794 5 7 0 -2.120087 2.033936 0.719853 6 7 0 1.546552 -1.026236 0.237136 7 7 0 -1.816547 2.732710 -0.393808 8 7 0 -3.499003 3.732989 0.722347 9 7 0 8.638063 0.955725 -1.671388 10 6 0 -1.551097 -0.214869 -0.139028 11 6 0 -0.886726 -1.567971 0.262913 12 6 0 -1.421547 0.801590 1.018286 13 6 0 -3.028171 -0.455076 -0.473506 14 6 0 -0.802807 -2.519061 -0.932058 15 6 0 0.476092 -1.389264 0.874511 16 6 0 -3.962144 -0.883081 0.470045 17 6 0 -3.505829 -0.255425 -1.770189 18 6 0 2.646857 -0.972238 1.061828 19 6 0 -5.298109 -1.104218 0.181651 20 6 0 -4.838138 -0.464457 -2.111024 21 6 0 -3.125327 2.640830 1.368288 22 6 0 2.399013 -1.310579 2.369016 23 6 0 -5.713735 -0.885733 -1.123059 24 6 0 3.941203 -0.567679 0.495454 25 6 0 -2.673247 3.739744 -0.348571 26 6 0 5.121320 -0.598931 1.252621 27 6 0 4.005401 -0.136982 -0.837284 28 6 0 6.329457 -0.207899 0.701068 29 6 0 5.208883 0.255691 -1.400044 30 6 0 6.380256 0.223349 -0.632134 31 6 0 7.625023 0.627078 -1.205549 32 1 0 -1.531944 -2.012259 1.027369 33 1 0 -0.362449 1.029542 1.164160 34 1 0 -1.834797 0.404890 1.945656 35 1 0 -0.143717 -2.105467 -1.696710 36 1 0 -1.792615 -2.678754 -1.367347 37 1 0 -0.405893 -3.486469 -0.613699 38 1 0 -1.052404 1.228916 -1.322069 39 1 0 -2.797170 0.066021 -2.525145 40 1 0 -5.986651 -1.434892 0.949982 41 1 0 -5.197089 -0.306522 -3.121707 42 1 0 -3.540210 2.262370 2.292237 43 1 0 3.081813 -1.342851 3.205991 44 1 0 -2.693183 4.502173 -1.115183 45 1 0 5.103101 -0.938057 2.283133 46 1 0 3.092999 -0.114374 -1.422586 47 1 0 7.237091 -0.236681 1.294410 48 1 0 5.248617 0.589037 -2.431660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603979 4.267252 6.291342 0.000000 5 N 5.065640 3.600314 6.181114 2.932995 0.000000 6 N 2.560129 5.328562 8.708099 3.119140 4.800199 7 N 5.924186 4.724374 6.524998 2.776757 1.349319 8 N 7.146105 4.941303 6.337897 4.780573 2.188195 9 N 9.347199 12.836909 15.774153 9.533071 11.073317 10 C 3.855039 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663289 2.955943 6.379400 2.404623 1.447652 13 C 5.009704 2.369991 4.134902 2.417160 2.905840 14 C 3.915608 4.097602 6.379216 2.812163 5.019345 15 C 1.747907 4.142668 7.828809 3.018107 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249032 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249732 9.964283 4.387585 5.646041 19 C 6.528528 2.333015 2.342845 4.863910 4.498611 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946998 3.786423 6.064077 4.199547 1.341379 22 C 1.711330 5.999790 10.139858 5.129216 5.858992 23 C 7.487970 3.588757 1.338551 4.990482 4.983483 24 C 3.976784 7.627159 11.121976 5.182228 6.599848 25 C 7.065189 5.348266 6.575776 4.016011 2.087414 26 C 4.701655 8.713964 12.424581 6.547432 7.723587 27 C 4.970653 8.055268 11.063221 4.902546 6.682751 28 C 6.075740 9.988513 13.527978 7.469166 8.741909 29 C 6.288124 9.417425 12.283773 6.072169 7.833895 30 C 6.762370 10.309688 13.468969 7.269218 8.795563 31 C 8.187134 11.699637 14.728090 8.494207 10.032626 32 H 2.769452 2.339242 6.064691 3.302164 4.100265 33 H 3.273004 3.889418 7.435485 2.587782 2.072561 34 H 3.395228 2.302452 6.348841 3.352500 2.058586 35 H 4.378014 4.953639 6.936592 2.522883 5.184638 36 H 4.785769 3.911481 5.444618 3.097260 5.164600 37 H 3.825238 4.606210 7.062939 3.842024 5.932258 38 H 5.199053 4.597063 6.386038 0.976439 2.440789 39 H 6.456635 4.490666 4.496179 2.321715 3.855015 40 H 6.931659 2.570471 2.607492 5.836679 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450071 42 H 5.850914 3.408415 6.088303 4.873189 2.131038 43 H 2.446998 6.809602 11.099115 6.173011 6.681566 44 H 8.000535 6.350295 7.067633 4.610711 3.128576 45 H 4.433103 8.685798 12.660780 7.042578 7.965615 46 H 4.898828 7.437299 10.140934 3.976932 6.031712 47 H 6.776344 10.845247 14.520877 8.507262 9.645859 48 H 7.111679 9.897022 12.404836 6.229623 8.143560 6 7 8 9 10 6 N 0.000000 7 N 5.083129 0.000000 8 N 6.952933 2.253224 0.000000 9 N 7.606587 10.681233 12.678783 0.000000 10 C 3.224166 2.970455 4.485743 10.370024 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572220 2.424718 3.605066 10.414118 1.545752 13 C 4.664689 3.411212 4.380826 11.812124 1.533402 14 C 3.019111 5.375732 7.006759 10.087158 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515476 4.292293 4.646102 12.912481 2.575000 17 C 5.490906 3.698250 4.703215 12.204538 2.546233 18 C 1.376119 5.980593 7.747645 6.861637 4.431533 19 C 6.845330 5.212912 5.189191 14.208941 3.864437 20 C 6.825958 4.722364 5.238304 13.557956 3.841314 21 C 6.045935 2.196891 1.322757 12.266073 3.592384 22 C 2.313537 6.461604 7.933202 7.770890 4.805646 23 C 7.387938 5.367775 5.444552 14.479838 4.329657 24 C 2.451807 6.695897 8.596737 5.392259 5.540073 25 C 6.392521 1.322913 1.352325 11.723751 4.116078 26 C 3.740691 7.870487 9.662127 4.830555 6.826810 27 C 2.826852 6.505912 8.586339 4.832317 5.600741 28 C 4.874535 8.729451 10.589130 3.508878 7.925210 29 C 4.211456 7.516967 9.613710 3.510406 6.892671 30 C 5.067721 8.575621 10.571280 2.591161 7.958741 31 C 6.462399 9.707515 11.709288 1.162439 9.276180 32 H 3.327739 4.961398 6.080315 10.932577 2.142769 33 H 2.954637 2.728085 4.164349 9.436895 2.158644 34 H 4.049776 3.300329 3.916926 11.093567 2.193285 35 H 2.785948 5.282412 7.155233 9.300064 2.825146 36 H 4.056503 5.498391 6.956223 11.049929 2.763662 37 H 3.254029 6.380947 7.966989 10.131383 3.498595 38 H 3.777751 1.925353 4.054118 9.700608 1.932045 39 H 5.262237 3.551824 4.948275 11.501522 2.706502 40 H 7.577882 6.046855 5.739966 15.048883 4.727424 41 H 7.568124 5.301550 5.829057 13.968110 4.711478 42 H 6.396367 3.225999 2.151505 12.873537 4.000542 43 H 3.357286 7.318653 8.674087 7.742363 5.824547 44 H 7.097001 2.102349 2.148838 11.886285 4.950528 45 H 4.104013 8.277806 9.912160 5.632104 7.118161 46 H 2.444927 5.767835 7.928268 5.652853 4.819258 47 H 5.841529 9.676555 11.460770 3.490059 8.904351 48 H 4.841164 7.659290 9.815959 3.492966 7.220702 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824100 4.485282 17 C 3.565947 3.638283 1.396210 3.623926 4.912812 18 C 3.671426 4.438499 5.901750 4.274158 2.218382 19 C 4.436437 4.399977 2.450150 4.842507 5.822603 20 C 4.739934 4.802973 2.440806 4.679236 6.165203 21 C 4.893588 2.531437 3.603648 6.108205 5.427310 22 C 3.911266 4.569728 6.185964 4.754910 2.436670 23 C 5.068174 5.084810 2.796362 5.178944 6.523633 24 C 4.935946 5.559437 7.037310 5.324596 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141741 26 C 6.165644 6.695183 8.331531 6.599621 4.727128 27 C 5.214506 5.811697 7.050153 5.366763 4.117582 28 C 7.356295 7.822900 9.434295 7.673185 5.973910 29 C 6.576291 7.078765 8.319418 6.637671 5.502616 30 C 7.537836 7.995398 9.434189 7.694619 6.303147 31 C 8.912042 9.317528 10.733009 9.000072 7.713592 32 H 1.094573 2.816028 2.629855 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144952 2.576367 34 H 2.760915 1.090029 2.831260 4.230336 3.115533 35 H 2.163581 4.177922 3.541199 1.090941 2.740125 36 H 2.170765 4.235769 2.696349 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776472 3.743812 39 H 3.754064 3.871602 2.129349 3.632914 4.938599 40 H 5.147719 5.083965 3.426217 5.620475 6.463345 41 H 5.623712 5.711582 3.426258 5.385128 7.023323 42 H 5.082386 2.871509 3.911014 6.383693 5.610263 43 H 4.945876 5.446552 7.187402 5.796309 3.496818 44 H 6.481442 4.456799 5.009818 7.273567 6.979413 45 H 6.352645 6.870025 8.599413 6.907733 4.857676 46 H 4.559831 5.213250 6.203673 4.604394 3.708127 47 H 8.296548 8.725036 10.418676 8.649068 6.871380 48 H 7.039591 7.512549 8.569117 6.966262 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810997 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731629 4.287554 6.816619 4.489374 4.968113 22 C 6.652305 7.287902 1.372822 8.004552 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909679 7.790310 1.469619 9.260197 9.158668 25 C 4.868460 4.321524 7.245379 5.534889 5.046613 26 C 9.121540 9.147845 2.509726 10.486505 10.512991 27 C 8.108486 7.569869 2.479904 9.408990 8.940796 28 C 10.316312 10.141115 3.778347 11.673624 11.519065 29 C 9.428773 8.737530 3.759335 10.712049 10.097857 30 C 10.459648 9.962885 4.270504 11.781719 11.336338 31 C 11.804687 11.180048 5.699206 13.112172 12.543592 32 H 2.737065 3.848248 4.306414 3.965322 4.814158 33 H 4.134940 4.488026 3.615732 5.466168 5.743749 34 H 2.891695 4.127453 4.771044 4.169371 5.121765 35 H 4.557350 3.838209 4.084243 5.576603 4.990206 36 H 3.362634 2.994980 5.340599 4.143314 3.838147 37 H 4.538618 4.624577 4.295116 5.499226 5.569500 38 H 4.017312 2.902305 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646619 1.083406 3.410365 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659546 4.779517 7.089174 4.344962 5.339374 43 H 7.570609 8.327177 2.219003 8.912165 9.579553 44 H 5.755360 4.870746 7.951389 6.316568 5.500904 45 H 9.244943 9.539867 2.743335 10.612682 10.879390 46 H 7.344931 6.609482 2.665950 8.600237 7.968653 47 H 11.248123 11.171501 4.654609 12.614361 12.548307 48 H 9.768580 8.819919 4.627223 10.996815 10.146688 21 22 23 24 25 21 C 0.000000 22 C 6.865379 0.000000 23 C 5.034214 8.842611 0.000000 24 C 7.809751 2.537811 9.794824 0.000000 25 C 2.087964 7.656296 5.589224 7.938339 0.000000 26 C 8.860960 3.027166 11.096149 1.402481 9.063288 27 C 7.964175 3.773350 9.752123 1.402074 7.737712 28 C 9.897140 4.409801 12.199401 2.423938 9.886067 29 C 9.100088 4.955237 10.985588 2.424430 8.681716 30 C 10.010096 5.216333 12.154657 2.801100 9.716551 31 C 11.236096 6.621421 13.424524 4.229821 10.792473 32 H 4.930145 4.212457 4.835367 5.685515 6.023397 33 H 3.204905 3.814907 6.126656 4.638933 3.869540 34 H 2.645420 4.587725 5.111642 6.034166 4.133731 35 H 6.388392 4.860807 5.730788 4.884357 6.510184 36 H 6.128442 5.779451 4.318540 6.387749 6.558242 37 H 6.990521 4.636656 5.932661 5.352270 7.578215 38 H 3.678116 5.655566 5.122436 5.609568 3.143102 39 H 4.679333 7.269674 3.373134 7.411563 4.271893 40 H 4.997366 8.505791 2.161842 9.976019 6.280266 41 H 5.756661 9.426396 2.144062 9.831604 5.516550 42 H 1.081222 6.931539 5.128256 8.198118 3.147717 43 H 7.601016 1.080640 9.813832 2.947278 8.460993 44 H 3.133524 8.476921 6.176837 8.503683 1.081383 45 H 9.019556 2.730978 11.340583 2.164020 9.448771 46 H 7.351715 4.035935 8.845523 2.145650 7.018357 47 H 10.754777 5.070999 13.190501 3.407457 10.803987 48 H 9.421911 5.897056 11.138247 3.408125 8.776227 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136431 8.072411 7.514963 8.387777 33 H 5.721142 4.944155 6.821094 6.181725 7.024293 34 H 7.062261 6.492019 8.281278 7.799320 8.611914 35 H 6.220033 4.672122 7.159056 5.857764 7.008490 36 H 7.680651 6.352839 8.737936 7.591641 8.703940 37 H 6.509309 5.543335 7.605431 6.793217 7.734010 38 H 6.934329 5.261377 7.787772 6.336952 7.532039 39 H 8.798645 7.011780 9.683946 8.086946 9.371947 40 H 11.143493 10.233279 12.379580 11.563765 12.577490 41 H 11.211146 9.483309 12.144324 10.562407 11.853846 42 H 9.180956 8.513932 10.297785 9.705994 10.541594 43 H 2.920386 4.319167 4.255578 5.319334 5.297538 44 H 9.627784 8.152915 10.338838 8.975321 10.043355 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341295 3.261745 0.000000 34 H 9.973348 2.603379 1.780094 0.000000 35 H 8.249931 3.058834 4.249788 4.735871 0.000000 36 H 9.982315 2.499366 4.712257 4.526216 1.776515 37 H 9.042520 2.476770 4.853557 4.871831 1.774490 38 H 8.699053 4.031753 2.587880 3.459652 3.476230 39 H 10.520372 4.305857 4.524070 4.585745 3.527390 40 H 13.934694 4.492634 6.144181 4.649092 6.449382 41 H 12.998070 5.792897 6.597535 6.122849 5.550080 42 H 11.814022 4.889322 3.590346 2.545345 6.820987 43 H 6.631972 5.145994 4.654058 5.368063 5.917947 44 H 11.022246 6.955345 4.763076 5.185874 7.106255 45 H 4.580463 6.837739 5.915723 7.074732 6.688130 46 H 4.597401 5.567256 4.465414 5.991483 3.809977 47 H 2.673269 8.950975 7.705406 9.117834 8.180188 48 H 2.674341 8.044105 6.678924 8.328840 6.072707 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977417 4.811924 0.000000 39 H 3.143791 4.689565 2.417421 0.000000 40 H 4.950469 6.148083 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392289 7.163627 4.507817 5.346328 4.632113 43 H 6.816165 5.599037 6.648989 8.330263 9.345325 44 H 7.241569 8.324757 3.667311 4.655990 7.096519 45 H 7.994181 6.725701 7.455434 9.302795 11.180641 46 H 5.518000 4.926212 4.358772 5.995187 9.476967 47 H 9.725444 8.521572 8.815308 10.740904 13.282383 48 H 7.835188 7.203347 6.429892 8.063310 11.906429 41 42 43 44 45 41 H 0.000000 42 H 6.217334 0.000000 43 H 10.471578 7.594982 0.000000 44 H 5.780937 4.164694 9.283718 0.000000 45 H 11.649251 9.216813 2.258568 10.095875 0.000000 46 H 8.464602 7.965443 4.788842 7.408570 4.295500 47 H 13.195294 11.108156 4.705750 11.263801 2.454264 48 H 10.506710 10.117249 6.341162 8.950862 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626004 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7323130070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3078 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000450 -0.000002340 -0.000001551 2 9 0.000000358 -0.000001763 -0.000000221 3 9 -0.000000140 0.000000990 0.000000261 4 8 -0.000000217 0.000001064 0.000000474 5 7 -0.000000082 -0.000000690 0.000002342 6 7 0.000000080 -0.000000192 -0.000001083 7 7 -0.000000096 0.000000299 0.000002734 8 7 -0.000000051 -0.000000942 0.000004150 9 7 -0.000000351 0.000001839 -0.000000466 10 6 0.000000006 0.000000036 0.000000132 11 6 0.000000100 -0.000000293 -0.000001201 12 6 0.000000171 -0.000001053 0.000001038 13 6 -0.000000010 0.000000307 0.000000144 14 6 -0.000000037 0.000000805 -0.000002083 15 6 0.000000290 -0.000000751 -0.000001284 16 6 0.000000028 -0.000000602 -0.000000160 17 6 -0.000000292 0.000001442 0.000000419 18 6 0.000000162 -0.000000849 -0.000001372 19 6 0.000000043 -0.000000404 -0.000000083 20 6 -0.000000356 0.000001680 0.000000490 21 6 0.000000056 -0.000001349 0.000003035 22 6 0.000000443 -0.000002060 -0.000001470 23 6 -0.000000147 0.000000756 0.000000241 24 6 0.000000137 -0.000000294 -0.000001083 25 6 -0.000000170 0.000000179 0.000003884 26 6 0.000000179 -0.000000944 -0.000001308 27 6 -0.000000163 0.000000895 -0.000000687 28 6 0.000000110 -0.000000412 -0.000001077 29 6 -0.000000311 0.000001461 -0.000000575 30 6 -0.000000144 0.000000818 -0.000000776 31 6 -0.000000086 0.000001443 -0.000000675 32 1 0.000000255 -0.000001021 -0.000001479 33 1 0.000000151 -0.000001083 0.000001074 34 1 0.000000302 -0.000001853 0.000000754 35 1 -0.000000204 0.000001506 -0.000001788 36 1 -0.000000111 0.000001148 -0.000002047 37 1 0.000000040 0.000000525 -0.000003010 38 1 -0.000000277 0.000001151 0.000001373 39 1 -0.000000419 0.000002156 0.000000606 40 1 0.000000227 -0.000001127 -0.000000239 41 1 -0.000000501 0.000002595 0.000000662 42 1 0.000000305 -0.000002223 0.000002663 43 1 0.000000609 -0.000002794 -0.000001616 44 1 -0.000000370 0.000000891 0.000004588 45 1 0.000000418 -0.000001871 -0.000001615 46 1 -0.000000214 0.000001401 -0.000000523 47 1 0.000000251 -0.000000888 -0.000001322 48 1 -0.000000420 0.000002410 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004588 RMS 0.000001253 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 0.000000024 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= -2.59D-11 DEPred=-5.91D-12 R= 4.38D+00 Trust test= 4.38D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 -1 0 Eigenvalues --- 0.00103 0.00176 0.00294 0.00358 0.00538 Eigenvalues --- 0.00561 0.00977 0.01237 0.01458 0.01551 Eigenvalues --- 0.01818 0.01895 0.01950 0.02066 0.02080 Eigenvalues --- 0.02135 0.02140 0.02150 0.02175 0.02191 Eigenvalues --- 0.02195 0.02206 0.02211 0.02234 0.02244 Eigenvalues --- 0.02257 0.02269 0.02277 0.02295 0.02450 Eigenvalues --- 0.02517 0.02552 0.02823 0.02924 0.03865 Eigenvalues --- 0.04705 0.04931 0.05508 0.05612 0.05698 Eigenvalues --- 0.05767 0.05835 0.06291 0.06624 0.06795 Eigenvalues --- 0.07305 0.07993 0.08462 0.09293 0.12036 Eigenvalues --- 0.13463 0.14701 0.15745 0.15970 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16036 0.16091 0.16184 0.16881 0.17259 Eigenvalues --- 0.17653 0.18833 0.19959 0.21994 0.22383 Eigenvalues --- 0.22705 0.23129 0.23411 0.23812 0.24184 Eigenvalues --- 0.24484 0.24700 0.24919 0.24997 0.25013 Eigenvalues --- 0.25305 0.25703 0.25863 0.26612 0.27369 Eigenvalues --- 0.28573 0.28856 0.29591 0.30457 0.31212 Eigenvalues --- 0.32350 0.32974 0.34361 0.34452 0.34482 Eigenvalues --- 0.34532 0.34743 0.34807 0.35086 0.35217 Eigenvalues --- 0.35402 0.35413 0.35442 0.35484 0.35541 Eigenvalues --- 0.35609 0.35653 0.35814 0.36011 0.36032 Eigenvalues --- 0.36589 0.41472 0.41968 0.42448 0.42714 Eigenvalues --- 0.43070 0.44767 0.45137 0.45873 0.46349 Eigenvalues --- 0.46738 0.47011 0.47598 0.47725 0.47813 Eigenvalues --- 0.48619 0.48812 0.50105 0.50401 0.52404 Eigenvalues --- 0.53519 0.54224 0.56264 0.57355 0.61436 Eigenvalues --- 0.64433 0.66868 1.26648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.35276641D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03189156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 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0.00000 -0.00000 -0.00000 -3.13667 D102 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12992 0.00000 0.00000 -0.00000 -0.00000 -3.12992 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13215 D112 -0.00596 -0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 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 0.000018 0.000004 NO Predicted change in Energy=-1.435197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709263 2.571369 2 9 0 -3.564335 -1.101379 1.742722 3 9 0 -7.000652 -1.092423 -1.427749 4 8 0 -0.861639 0.273335 -1.259783 5 7 0 -2.120101 2.033937 0.719867 6 7 0 1.546555 -1.026232 0.237136 7 7 0 -1.816560 2.732719 -0.393789 8 7 0 -3.499031 3.732979 0.722361 9 7 0 8.638074 0.955686 -1.671404 10 6 0 -1.551098 -0.214862 -0.139022 11 6 0 -0.886723 -1.567963 0.262915 12 6 0 -1.421556 0.801593 1.018297 13 6 0 -3.028169 -0.455072 -0.473507 14 6 0 -0.802801 -2.519049 -0.932059 15 6 0 0.476094 -1.389253 0.874513 16 6 0 -3.962145 -0.883085 0.470039 17 6 0 -3.505823 -0.255418 -1.770191 18 6 0 2.646860 -0.972229 1.061828 19 6 0 -5.298108 -1.104227 0.181638 20 6 0 -4.838129 -0.464454 -2.111032 21 6 0 -3.125350 2.640820 1.368299 22 6 0 2.399015 -1.310559 2.369019 23 6 0 -5.713729 -0.885738 -1.123073 24 6 0 3.941208 -0.567678 0.495451 25 6 0 -2.673268 3.739746 -0.348552 26 6 0 5.121322 -0.598917 1.252623 27 6 0 4.005410 -0.137006 -0.837294 28 6 0 6.329461 -0.207894 0.701066 29 6 0 5.208893 0.255658 -1.400057 30 6 0 6.380265 0.223329 -0.632143 31 6 0 7.625033 0.627048 -1.205562 32 1 0 -1.531939 -2.012254 1.027370 33 1 0 -0.362459 1.029550 1.164174 34 1 0 -1.834807 0.404888 1.945665 35 1 0 -0.143714 -2.105450 -1.696710 36 1 0 -1.792609 -2.678746 -1.367347 37 1 0 -0.405882 -3.486455 -0.613703 38 1 0 -1.052407 1.228930 -1.322056 39 1 0 -2.797163 0.066035 -2.525143 40 1 0 -5.986651 -1.434907 0.949965 41 1 0 -5.197077 -0.306517 -3.121716 42 1 0 -3.540236 2.262352 2.292243 43 1 0 3.081814 -1.342826 3.205994 44 1 0 -2.693205 4.502179 -1.115160 45 1 0 5.103100 -0.938023 2.283141 46 1 0 3.093010 -0.114408 -1.422600 47 1 0 7.237093 -0.236666 1.294412 48 1 0 5.248631 0.588985 -2.431679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432253 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603970 4.267252 6.291342 0.000000 5 N 5.065628 3.600313 6.181113 2.932995 0.000000 6 N 2.560129 5.328569 8.708099 3.119141 4.800212 7 N 5.924174 4.724373 6.524998 2.776759 1.349319 8 N 7.146094 4.941297 6.337889 4.780572 2.188195 9 N 9.347200 12.836922 15.774152 9.533079 11.073352 10 C 3.855034 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361180 2.389480 3.834542 12 C 3.663278 2.955943 6.379401 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417159 2.905839 14 C 3.915614 4.097599 6.379211 2.812165 5.019345 15 C 1.747908 4.142672 7.828810 3.018104 4.299114 16 C 5.222584 1.351158 3.588586 3.733996 3.458982 17 C 6.249029 3.613811 3.609941 2.744413 3.655374 18 C 2.535927 6.249740 9.964283 4.387582 5.646051 19 C 6.528531 2.333015 2.342845 4.863910 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946987 3.786417 6.064071 4.199546 1.341379 22 C 1.711330 5.999796 10.139860 5.129209 5.858990 23 C 7.487972 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627169 11.121976 5.182229 6.599866 25 C 7.065177 5.348263 6.575772 4.016011 2.087414 26 C 4.701655 8.713972 12.424580 6.547429 7.723597 27 C 4.970653 8.055281 11.063221 4.902555 6.682786 28 C 6.075740 9.988522 13.527977 7.469166 8.741926 29 C 6.288124 9.417438 12.283773 6.072179 7.833933 30 C 6.762371 10.309700 13.468969 7.269223 8.795593 31 C 8.187135 11.699650 14.728089 8.494213 10.032659 32 H 2.769453 2.339243 6.064694 3.302164 4.100263 33 H 3.272991 3.889419 7.435485 2.587781 2.072561 34 H 3.395219 2.302454 6.348844 3.352500 2.058586 35 H 4.378020 4.953636 6.936582 2.522883 5.184638 36 H 4.785773 3.911474 5.444610 3.097266 5.164600 37 H 3.825248 4.606209 7.062936 3.842025 5.932259 38 H 5.199043 4.597063 6.386038 0.976439 2.440790 39 H 6.456631 4.490666 4.496179 2.321715 3.855015 40 H 6.931664 2.570470 2.607492 5.836679 5.199619 41 H 8.349398 5.192342 2.596162 4.753845 5.450070 42 H 5.850906 3.408407 6.088295 4.873187 2.131038 43 H 2.446998 6.809608 11.099117 6.173003 6.681563 44 H 8.000523 6.350292 7.067629 4.610712 3.128576 45 H 4.433103 8.685803 12.660780 7.042571 7.965614 46 H 4.898828 7.437313 10.140935 3.976946 6.031755 47 H 6.776344 10.845255 14.520877 8.507260 9.645870 48 H 7.111679 9.897037 12.404836 6.229637 8.143607 6 7 8 9 10 6 N 0.000000 7 N 5.083141 0.000000 8 N 6.952947 2.253224 0.000000 9 N 7.606587 10.681270 12.678832 0.000000 10 C 3.224170 2.970456 4.485741 10.370034 0.000000 11 C 2.492986 4.448789 5.927498 10.041521 1.560074 12 C 3.572232 2.424718 3.605066 10.414144 1.545752 13 C 4.664691 3.411212 4.380821 11.812131 1.533402 14 C 3.019105 5.375734 7.006755 10.087147 2.549144 15 C 1.297660 4.884210 6.485525 8.865571 2.552638 16 C 5.515479 4.292292 4.646095 12.912489 2.575000 17 C 5.490905 3.698250 4.703209 12.204539 2.546233 18 C 1.376119 5.980601 7.747658 6.861637 4.431535 19 C 6.845333 5.212911 5.189183 14.208947 3.864437 20 C 6.825957 4.722364 5.238297 13.557955 3.841314 21 C 6.045949 2.196891 1.322757 12.266117 3.592382 22 C 2.313537 6.461600 7.933202 7.770891 4.805644 23 C 7.387938 5.367775 5.444544 14.479840 4.329657 24 C 2.451807 6.695914 8.596761 5.392259 5.540078 25 C 6.392534 1.322913 1.352326 11.723796 4.116077 26 C 3.740691 7.870494 9.662142 4.830556 6.826812 27 C 2.826851 6.505948 8.586381 4.832317 5.600752 28 C 4.874536 8.729466 10.589154 3.508878 7.925214 29 C 4.211456 7.517007 9.613759 3.510406 6.892683 30 C 5.067721 8.575651 10.571320 2.591161 7.958749 31 C 6.462399 9.707549 11.709333 1.162439 9.276190 32 H 3.327738 4.961398 6.080312 10.932576 2.142769 33 H 2.954654 2.728084 4.164350 9.436926 2.158644 34 H 4.049788 3.300329 3.916926 11.093593 2.193285 35 H 2.785944 5.282414 7.155230 9.300054 2.825145 36 H 4.056499 5.498395 6.956219 11.049919 2.763663 37 H 3.254019 6.380949 7.966987 10.131362 3.498595 38 H 3.777756 1.925355 4.054118 9.700625 1.932045 39 H 5.262235 3.551825 4.948271 11.501521 2.706502 40 H 7.577885 6.046854 5.739958 15.048890 4.727424 41 H 7.568121 5.301550 5.829050 13.968106 4.711478 42 H 6.396381 3.225999 2.151505 12.873581 4.000538 43 H 3.357286 7.318646 8.674085 7.742364 5.824544 44 H 7.097013 2.102349 2.148838 11.886333 4.950528 45 H 4.104014 8.277801 9.912161 5.632104 7.118159 46 H 2.444927 5.767882 7.928319 5.652853 4.819274 47 H 5.841529 9.676564 11.460788 3.490059 8.904353 48 H 4.841163 7.659342 9.816020 3.492966 7.220717 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394913 3.824096 4.485284 17 C 3.565947 3.638283 1.396210 3.623923 4.912810 18 C 3.671426 4.438508 5.901751 4.274155 2.218382 19 C 4.436438 4.399978 2.450151 4.842502 5.822605 20 C 4.739934 4.802973 2.440806 4.679232 6.165202 21 C 4.893586 2.531437 3.603643 6.108202 5.427312 22 C 3.911266 4.569726 6.185963 4.754912 2.436670 23 C 5.068174 5.084811 2.796362 5.178939 6.523633 24 C 4.935945 5.559452 7.037313 5.324590 3.581296 25 C 5.633597 3.473874 4.211659 6.558326 6.141743 26 C 6.165645 6.695191 8.331532 6.599620 4.727128 27 C 5.214505 5.811725 7.050159 5.366750 4.117581 28 C 7.356295 7.822913 9.434298 7.673181 5.973910 29 C 6.576291 7.078795 8.319425 6.637657 5.502616 30 C 7.537835 7.995420 9.434194 7.694610 6.303147 31 C 8.912041 9.317552 10.733015 9.000062 7.713592 32 H 1.094573 2.816027 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831261 4.230335 3.115537 35 H 2.163581 4.177923 3.541194 1.090941 2.740126 36 H 2.170765 4.235769 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093056 2.718626 38 H 3.219037 2.407517 2.731215 3.776473 3.743810 39 H 3.754064 3.871602 2.129349 3.632913 4.938597 40 H 5.147719 5.083965 3.426217 5.620470 6.463347 41 H 5.623711 5.711582 3.426257 5.385124 7.023321 42 H 5.082383 2.871508 3.911008 6.383688 5.610266 43 H 4.945876 5.446549 7.187401 5.796311 3.496818 44 H 6.481442 4.456799 5.009816 7.273568 6.979414 45 H 6.352646 6.870024 8.599412 6.907736 4.857677 46 H 4.559830 5.213285 6.203681 4.604375 3.708127 47 H 8.296548 8.725045 10.418678 8.649066 6.871380 48 H 7.039590 7.512585 8.569126 6.966245 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810995 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391010 8.145548 2.424299 0.000000 21 C 3.731623 4.287549 6.816631 4.489367 4.968107 22 C 6.652308 7.287900 1.372822 8.004555 8.553537 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790308 1.469619 9.260201 9.158667 25 C 4.868456 4.321521 7.245388 5.534885 5.046609 26 C 9.121544 9.147842 2.509726 10.486509 10.512989 27 C 8.108494 7.569870 2.479904 9.408995 8.940795 28 C 10.316318 10.141113 3.778347 11.673628 11.519063 29 C 9.428782 8.737532 3.759335 10.712055 10.097857 30 C 10.459655 9.962885 4.270504 11.781724 11.336336 31 C 11.804695 11.180049 5.699206 13.112178 12.543591 32 H 2.737068 3.848251 4.306414 3.965325 4.814161 33 H 4.134940 4.488026 3.615743 5.466169 5.743749 34 H 2.891697 4.127455 4.771054 4.169373 5.121767 35 H 4.557345 3.838202 4.084241 5.576596 4.990197 36 H 3.362628 2.994979 5.340597 4.143306 3.838144 37 H 4.538616 4.624576 4.295110 5.499223 5.569498 38 H 4.017311 2.902304 4.920628 5.072543 4.221579 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865870 8.646624 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399808 1.084098 42 H 3.659537 4.779511 7.089188 4.344953 5.339366 43 H 7.570612 8.327174 2.219003 8.912169 9.579552 44 H 5.755357 4.870744 7.951397 6.316564 5.500901 45 H 9.244946 9.539864 2.743335 10.612684 10.879387 46 H 7.344940 6.609485 2.665950 8.600243 7.968654 47 H 11.248127 11.171498 4.654609 12.614364 12.548304 48 H 9.768590 8.819923 4.627223 10.996822 10.146688 21 22 23 24 25 21 C 0.000000 22 C 6.865380 0.000000 23 C 5.034208 8.842612 0.000000 24 C 7.809774 2.537811 9.794824 0.000000 25 C 2.087964 7.656293 5.589220 7.938359 0.000000 26 C 8.860975 3.027166 11.096149 1.402481 9.063299 27 C 7.964214 3.773350 9.752124 1.402074 7.737753 28 C 9.897162 4.409801 12.199401 2.423938 9.886086 29 C 9.100132 4.955238 10.985589 2.424430 8.681762 30 C 10.010132 5.216334 12.154658 2.801100 9.716587 31 C 11.236137 6.621421 13.424526 4.229821 10.792514 32 H 4.930141 4.212457 4.835370 5.685515 6.023396 33 H 3.204906 3.814905 6.126656 4.638953 3.869540 34 H 2.645420 4.587726 5.111644 6.034181 4.133730 35 H 6.388389 4.860810 5.730779 4.884353 6.510184 36 H 6.128437 5.779453 4.318533 6.387745 6.558242 37 H 6.990518 4.636658 5.932658 5.352259 7.578214 38 H 3.678116 5.655559 5.122435 5.609574 3.143103 39 H 4.679329 7.269669 3.373134 7.411560 4.271891 40 H 4.997359 8.505796 2.161842 9.976024 6.280262 41 H 5.756656 9.426393 2.144062 9.831600 5.516547 42 H 1.081221 6.931543 5.128248 8.198142 3.147717 43 H 7.601016 1.080641 9.813833 2.947279 8.460987 44 H 3.133524 8.476917 6.176833 8.503702 1.081383 45 H 9.019559 2.730977 11.340583 2.164020 9.448769 46 H 7.351762 4.035936 8.845525 2.145650 7.018407 47 H 10.754794 5.070998 13.190501 3.407457 10.804001 48 H 9.421965 5.897057 11.138249 3.408125 8.776286 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136429 8.072410 7.514961 8.387776 33 H 5.721152 4.944190 6.821110 6.181760 7.024320 34 H 7.062270 6.492044 8.281292 7.799348 8.611937 35 H 6.220033 4.672109 7.159054 5.857750 7.008482 36 H 7.680649 6.352828 8.737933 7.591629 8.703932 37 H 6.509304 5.543311 7.605421 6.793192 7.733992 38 H 6.934329 5.261396 7.787776 6.336972 7.532053 39 H 8.798641 7.011780 9.683942 8.086946 9.371945 40 H 11.143498 10.233285 12.379585 11.563772 12.577497 41 H 11.211142 9.483306 12.144319 10.562403 11.853841 42 H 9.180972 8.513970 10.297809 9.706037 10.541630 43 H 2.920386 4.319168 4.255578 5.319335 5.297539 44 H 9.627793 8.152956 10.338857 8.975370 10.043391 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341325 3.261744 0.000000 34 H 9.973372 2.603377 1.780094 0.000000 35 H 8.249921 3.058834 4.249792 4.735872 0.000000 36 H 9.982306 2.499365 4.712259 4.526215 1.776515 37 H 9.042500 2.476771 4.853559 4.871831 1.774489 38 H 8.699069 4.031753 2.587879 3.459652 3.476231 39 H 10.520370 4.305859 4.524069 4.585747 3.527384 40 H 13.934701 4.492636 6.144182 4.649094 6.449375 41 H 12.998065 5.792900 6.597534 6.122851 5.550070 42 H 11.814063 4.889317 3.590348 2.545344 6.820982 43 H 6.631973 5.145994 4.654054 5.368062 5.917950 44 H 11.022289 6.955344 4.763076 5.185874 7.106255 45 H 4.580463 6.837739 5.915722 7.074733 6.688136 46 H 4.597401 5.567255 4.465457 5.991515 3.809956 47 H 2.673270 8.950975 7.705417 9.117844 8.180188 48 H 2.674341 8.044103 6.678967 8.328873 6.072688 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977422 4.811925 0.000000 39 H 3.143794 4.689564 2.417420 0.000000 40 H 4.950460 6.148081 6.050196 4.949954 0.000000 41 H 4.505073 6.273571 4.772281 2.500857 4.298288 42 H 6.392280 7.163622 4.507816 5.346324 4.632104 43 H 6.816167 5.599041 6.648981 8.330257 9.345331 44 H 7.241571 8.324757 3.667312 4.655989 7.096515 45 H 7.994184 6.725704 7.455427 9.302789 11.180645 46 H 5.517985 4.926181 4.358801 5.995189 9.476973 47 H 9.725443 8.521567 8.815309 10.740899 13.282388 48 H 7.835173 7.203316 6.429920 8.063312 11.906436 41 42 43 44 45 41 H 0.000000 42 H 6.217328 0.000000 43 H 10.471575 7.594985 0.000000 44 H 5.780934 4.164694 9.283711 0.000000 45 H 11.649246 9.216818 2.258566 10.095871 0.000000 46 H 8.464599 7.965487 4.788843 7.408622 4.295500 47 H 13.195289 11.108175 4.705749 11.263814 2.454264 48 H 10.506707 10.117301 6.341163 8.950926 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319749631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1277 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2421 662. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 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 0.000000501 -0.000002255 -0.000001772 2 9 0.000000332 -0.000001723 -0.000000403 3 9 -0.000000209 0.000000982 0.000000264 4 8 -0.000000205 0.000001090 0.000000404 5 7 0.000000032 -0.000000800 0.000002248 6 7 0.000000198 -0.000000062 -0.000001206 7 7 -0.000000151 0.000000269 0.000002874 8 7 -0.000000033 -0.000000673 0.000004029 9 7 -0.000000299 0.000001875 -0.000000484 10 6 0.000000023 0.000000007 0.000000205 11 6 0.000000069 -0.000000222 -0.000001178 12 6 0.000000112 -0.000000936 0.000001036 13 6 -0.000000105 0.000000308 0.000000028 14 6 -0.000000034 0.000000722 -0.000002111 15 6 0.000000068 -0.000000930 -0.000001039 16 6 0.000000080 -0.000000672 0.000000096 17 6 -0.000000264 0.000001444 0.000000462 18 6 0.000000160 -0.000000923 -0.000001134 19 6 0.000000159 -0.000000395 0.000000049 20 6 -0.000000378 0.000001678 0.000000481 21 6 0.000000208 -0.000001492 0.000002978 22 6 0.000000515 -0.000002086 -0.000001446 23 6 -0.000000142 0.000000795 0.000000068 24 6 0.000000147 -0.000000288 -0.000001070 25 6 -0.000000280 0.000000114 0.000003920 26 6 0.000000280 -0.000000954 -0.000001290 27 6 -0.000000157 0.000000928 -0.000000747 28 6 0.000000110 -0.000000407 -0.000001091 29 6 -0.000000217 0.000001476 -0.000000553 30 6 -0.000000110 0.000000835 -0.000000793 31 6 -0.000000257 0.000001372 -0.000000608 32 1 0.000000252 -0.000000992 -0.000001499 33 1 0.000000135 -0.000001086 0.000001085 34 1 0.000000299 -0.000001889 0.000000737 35 1 -0.000000187 0.000001530 -0.000001804 36 1 -0.000000113 0.000001161 -0.000002045 37 1 0.000000029 0.000000528 -0.000002997 38 1 -0.000000255 0.000001149 0.000001384 39 1 -0.000000413 0.000002137 0.000000622 40 1 0.000000193 -0.000001135 -0.000000232 41 1 -0.000000509 0.000002592 0.000000663 42 1 0.000000248 -0.000002228 0.000002751 43 1 0.000000566 -0.000002783 -0.000001698 44 1 -0.000000364 0.000000875 0.000004598 45 1 0.000000411 -0.000001871 -0.000001642 46 1 -0.000000240 0.000001401 -0.000000539 47 1 0.000000227 -0.000000881 -0.000001344 48 1 -0.000000431 0.000002413 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004598 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000028 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= 4.55D-12 DEPred=-1.44D-12 R=-3.17D+00 Trust test=-3.17D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00101 0.00183 0.00293 0.00352 0.00555 Eigenvalues --- 0.00563 0.00977 0.01226 0.01472 0.01559 Eigenvalues --- 0.01822 0.01911 0.01962 0.02067 0.02080 Eigenvalues --- 0.02135 0.02144 0.02158 0.02176 0.02193 Eigenvalues --- 0.02195 0.02208 0.02211 0.02235 0.02245 Eigenvalues --- 0.02257 0.02269 0.02278 0.02294 0.02455 Eigenvalues --- 0.02519 0.02552 0.02815 0.02917 0.03889 Eigenvalues --- 0.04788 0.04934 0.05512 0.05617 0.05695 Eigenvalues --- 0.05758 0.05842 0.06333 0.06620 0.06807 Eigenvalues --- 0.07417 0.08082 0.08461 0.09325 0.12318 Eigenvalues --- 0.13767 0.14750 0.15719 0.15967 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16012 Eigenvalues --- 0.16036 0.16066 0.16190 0.16900 0.17208 Eigenvalues --- 0.17634 0.18884 0.20157 0.22002 0.22365 Eigenvalues --- 0.22721 0.23118 0.23384 0.23849 0.24166 Eigenvalues --- 0.24386 0.24688 0.24921 0.25006 0.25021 Eigenvalues --- 0.25132 0.25724 0.25866 0.26588 0.27336 Eigenvalues --- 0.28626 0.28855 0.29618 0.30386 0.31358 Eigenvalues --- 0.32378 0.32962 0.34184 0.34452 0.34477 Eigenvalues --- 0.34511 0.34697 0.34807 0.35078 0.35246 Eigenvalues --- 0.35403 0.35413 0.35446 0.35491 0.35542 Eigenvalues --- 0.35606 0.35656 0.35825 0.35996 0.36033 Eigenvalues --- 0.36444 0.41403 0.41795 0.42524 0.42625 Eigenvalues --- 0.43066 0.44663 0.44957 0.45850 0.46351 Eigenvalues --- 0.46689 0.46880 0.47604 0.47739 0.47777 Eigenvalues --- 0.48523 0.48810 0.50023 0.50429 0.52406 Eigenvalues --- 0.53513 0.54149 0.56474 0.57369 0.61417 Eigenvalues --- 0.64457 0.66884 1.26853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.03339529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01291672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63845 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 -0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D5 -2.80376 0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10328 -0.00000 0.00000 0.00000 0.00000 3.10329 D9 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 0.00000 0.00000 0.00000 0.00000 -0.98960 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0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14008 D109 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 -0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.822819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709308 2.571361 2 9 0 -3.564327 -1.101359 1.742734 3 9 0 -7.000667 -1.092406 -1.427711 4 8 0 -0.861642 0.273304 -1.259805 5 7 0 -2.120073 2.033936 0.719837 6 7 0 1.546548 -1.026239 0.237137 7 7 0 -1.816534 2.732702 -0.393829 8 7 0 -3.498977 3.732999 0.722330 9 7 0 8.638051 0.955763 -1.671373 10 6 0 -1.551096 -0.214876 -0.139034 11 6 0 -0.886729 -1.567979 0.262913 12 6 0 -1.421538 0.801589 1.018275 13 6 0 -3.028172 -0.455079 -0.473506 14 6 0 -0.802813 -2.519074 -0.932053 15 6 0 0.476089 -1.389273 0.874512 16 6 0 -3.962144 -0.883075 0.470052 17 6 0 -3.505833 -0.255435 -1.770188 18 6 0 2.646854 -0.972246 1.061829 19 6 0 -5.298111 -1.104208 0.181663 20 6 0 -4.838144 -0.464464 -2.111017 21 6 0 -3.125305 2.640841 1.368275 22 6 0 2.399012 -1.310598 2.369014 23 6 0 -5.713740 -0.885729 -1.123047 24 6 0 3.941198 -0.567679 0.495457 25 6 0 -2.673228 3.739741 -0.348593 26 6 0 5.121320 -0.598958 1.252616 27 6 0 4.005390 -0.136947 -0.837270 28 6 0 6.329455 -0.207915 0.701066 29 6 0 5.208869 0.255736 -1.400027 30 6 0 6.380248 0.223369 -0.632125 31 6 0 7.625013 0.627108 -1.205537 32 1 0 -1.531949 -2.012260 1.027371 33 1 0 -0.362439 1.029536 1.164145 34 1 0 -1.834788 0.404895 1.945648 35 1 0 -0.143719 -2.105487 -1.696705 36 1 0 -1.792621 -2.678764 -1.367344 37 1 0 -0.405905 -3.486482 -0.613689 38 1 0 -1.052400 1.228900 -1.322084 39 1 0 -2.797176 0.066005 -2.525148 40 1 0 -5.986652 -1.434875 0.949998 41 1 0 -5.197098 -0.306533 -3.121700 42 1 0 -3.540186 2.262389 2.292228 43 1 0 3.081813 -1.342873 3.205988 44 1 0 -2.693162 4.502166 -1.115210 45 1 0 5.103106 -0.938113 2.283118 46 1 0 3.092984 -0.114319 -1.422566 47 1 0 7.237093 -0.236718 1.294401 48 1 0 5.248599 0.589110 -2.431634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432248 0.000000 3 F 8.740790 4.675493 0.000000 4 O 4.603988 4.267252 6.291342 0.000000 5 N 5.065652 3.600315 6.181115 2.932995 0.000000 6 N 2.560129 5.328555 8.708099 3.119138 4.800185 7 N 5.924200 4.724374 6.524999 2.776756 1.349319 8 N 7.146117 4.941306 6.337905 4.780574 2.188195 9 N 9.347199 12.836896 15.774152 9.533064 11.073282 10 C 3.855046 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094694 6.361181 2.389481 3.834541 12 C 3.663300 2.955942 6.379400 2.404623 1.447652 13 C 5.009706 2.369991 4.134902 2.417160 2.905841 14 C 3.915602 4.097605 6.379221 2.812162 5.019345 15 C 1.747907 4.142664 7.828808 3.018111 4.299110 16 C 5.222582 1.351158 3.588586 3.733996 3.458985 17 C 6.249034 3.613811 3.609941 2.744413 3.655377 18 C 2.535926 6.249725 9.964281 4.387587 5.646032 19 C 6.528526 2.333015 2.342845 4.863910 4.498612 20 C 7.393884 4.108485 2.353237 4.132969 4.652274 21 C 5.947008 3.786425 6.064083 4.199549 1.341379 22 C 1.711330 5.999785 10.139857 5.129224 5.858995 23 C 7.487969 3.588757 1.338551 4.990482 4.983484 24 C 3.976783 7.627150 11.121975 5.182226 6.599830 25 C 7.065201 5.348267 6.575780 4.016011 2.087414 26 C 4.701655 8.713959 12.424581 6.547437 7.723584 27 C 4.970652 8.055254 11.063219 4.902534 6.682710 28 C 6.075740 9.988505 13.527978 7.469168 8.741898 29 C 6.288123 9.417410 12.283771 6.072156 7.833850 30 C 6.762370 10.309676 13.468968 7.269212 8.795533 31 C 8.187134 11.699625 14.728089 8.494200 10.032593 32 H 2.769451 2.339240 6.064688 3.302164 4.100265 33 H 3.273018 3.889417 7.435485 2.587783 2.072561 34 H 3.395237 2.302451 6.348840 3.352500 2.058586 35 H 4.378007 4.953642 6.936601 2.522883 5.184639 36 H 4.785764 3.911487 5.444623 3.097255 5.164600 37 H 3.825227 4.606210 7.062940 3.842025 5.932258 38 H 5.199064 4.597064 6.386040 0.976439 2.440789 39 H 6.456640 4.490666 4.496179 2.321714 3.855017 40 H 6.931656 2.570471 2.607491 5.836680 5.199621 41 H 8.349401 5.192342 2.596162 4.753845 5.450073 42 H 5.850924 3.408420 6.088310 4.873191 2.131038 43 H 2.446998 6.809597 11.099113 6.173019 6.681572 44 H 8.000548 6.350296 7.067637 4.610711 3.128576 45 H 4.433103 8.685796 12.660781 7.042588 7.965628 46 H 4.898826 7.437282 10.140931 3.976909 6.031654 47 H 6.776345 10.845242 14.520878 8.507267 9.645856 48 H 7.111678 9.897004 12.404833 6.229604 8.143502 6 7 8 9 10 6 N 0.000000 7 N 5.083117 0.000000 8 N 6.952919 2.253224 0.000000 9 N 7.606587 10.681197 12.678734 0.000000 10 C 3.224160 2.970454 4.485745 10.370013 0.000000 11 C 2.492987 4.448787 5.927501 10.041522 1.560074 12 C 3.572207 2.424718 3.605066 10.414091 1.545752 13 C 4.664686 3.411212 4.380830 11.812117 1.533402 14 C 3.019116 5.375730 7.006761 10.087170 2.549144 15 C 1.297660 4.884208 6.485521 8.865571 2.552638 16 C 5.515472 4.292293 4.646106 12.912472 2.575000 17 C 5.490906 3.698251 4.703221 12.204535 2.546234 18 C 1.376119 5.980586 7.747634 6.861637 4.431530 19 C 6.845327 5.212912 5.189197 14.208935 3.864438 20 C 6.825959 4.722365 5.238312 13.557956 3.841315 21 C 6.045920 2.196891 1.322757 12.266030 3.592386 22 C 2.313537 6.461610 7.933203 7.770890 4.805649 23 C 7.387937 5.367776 5.444560 14.479836 4.329657 24 C 2.451807 6.695881 8.596715 5.392259 5.540067 25 C 6.392508 1.322913 1.352326 11.723707 4.116078 26 C 3.740690 7.870486 9.662120 4.830556 6.826810 27 C 2.826852 6.505868 8.586289 4.832318 5.600727 28 C 4.874535 8.729443 10.589114 3.508878 7.925207 29 C 4.211456 7.516920 9.613654 3.510406 6.892656 30 C 5.067721 8.575592 10.571241 2.591161 7.958732 31 C 6.462399 9.707482 11.709243 1.162439 9.276170 32 H 3.327739 4.961398 6.080316 10.932579 2.142768 33 H 2.954620 2.728086 4.164347 9.436865 2.158644 34 H 4.049763 3.300329 3.916926 11.093541 2.193284 35 H 2.785951 5.282412 7.155236 9.300074 2.825147 36 H 4.056507 5.498388 6.956226 11.049939 2.763661 37 H 3.254040 6.380946 7.966991 10.131406 3.498595 38 H 3.777745 1.925351 4.054118 9.700590 1.932044 39 H 5.262238 3.551825 4.948281 11.501522 2.706501 40 H 7.577879 6.046855 5.739972 15.048876 4.727425 41 H 7.568126 5.301552 5.829065 13.968113 4.711478 42 H 6.396352 3.225999 2.151505 12.873494 4.000544 43 H 3.357286 7.318661 8.674090 7.742362 5.824551 44 H 7.096988 2.102349 2.148838 11.886239 4.950527 45 H 4.104011 8.277822 9.912173 5.632105 7.118166 46 H 2.444929 5.767772 7.928202 5.652853 4.819237 47 H 5.841528 9.676556 11.460764 3.490059 8.904351 48 H 4.841165 7.659226 9.815886 3.492966 7.220683 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900436 3.069620 0.000000 15 C 1.504414 2.901987 3.869071 2.485099 0.000000 16 C 3.157558 3.097308 1.394914 3.824103 4.485280 17 C 3.565947 3.638284 1.396210 3.623928 4.912813 18 C 3.671426 4.438490 5.901748 4.274160 2.218382 19 C 4.436437 4.399977 2.450150 4.842511 5.822601 20 C 4.739934 4.802973 2.440806 4.679239 6.165203 21 C 4.893588 2.531437 3.603652 6.108208 5.427307 22 C 3.911266 4.569730 6.185965 4.754908 2.436670 23 C 5.068173 5.084810 2.796362 5.178947 6.523632 24 C 4.935946 5.559422 7.037307 5.324601 3.581296 25 C 5.633597 3.473874 4.211663 6.558327 6.141740 26 C 6.165644 6.695180 8.331531 6.599619 4.727127 27 C 5.214507 5.811664 7.050144 5.366780 4.117582 28 C 7.356295 7.822891 9.434294 7.673186 5.973909 29 C 6.576293 7.078731 8.319408 6.637688 5.502617 30 C 7.537836 7.995375 9.434183 7.694629 6.303147 31 C 8.912042 9.317503 10.733002 9.000083 7.713592 32 H 1.094573 2.816029 2.629853 2.151243 2.108007 33 H 2.798960 1.093128 3.462963 4.144950 2.576364 34 H 2.760913 1.090029 2.831259 4.230335 3.115529 35 H 2.163581 4.177921 3.541205 1.090941 2.740124 36 H 2.170765 4.235768 2.696350 1.093023 3.440312 37 H 2.163395 4.699188 4.010653 1.093055 2.718628 38 H 3.219036 2.407516 2.731217 3.776471 3.743814 39 H 3.754064 3.871603 2.129349 3.632914 4.938601 40 H 5.147719 5.083965 3.426217 5.620479 6.463342 41 H 5.623712 5.711583 3.426258 5.385131 7.023324 42 H 5.082388 2.871509 3.911019 6.383697 5.610260 43 H 4.945876 5.446556 7.187403 5.796305 3.496818 44 H 6.481441 4.456799 5.009820 7.273567 6.979413 45 H 6.352643 6.870034 8.599417 6.907723 4.857674 46 H 4.559833 5.213204 6.203659 4.604420 3.708128 47 H 8.296548 8.725034 10.418677 8.649066 6.871380 48 H 7.039593 7.512506 8.569104 6.966286 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636038 6.810998 0.000000 19 C 1.384513 2.782517 7.994659 0.000000 20 C 2.757631 1.391011 8.145550 2.424299 0.000000 21 C 3.731633 4.287559 6.816606 4.489379 4.968119 22 C 6.652303 7.287905 1.372822 8.004549 8.553541 23 C 2.367712 2.385564 8.641799 1.386632 1.385719 24 C 7.909674 7.790310 1.469619 9.260193 9.158669 25 C 4.868462 4.321527 7.245370 5.534892 5.046617 26 C 9.121537 9.147848 2.509726 10.486503 10.512994 27 C 8.108476 7.569864 2.479903 9.408982 8.940794 28 C 10.316309 10.141117 3.778347 11.673621 11.519067 29 C 9.428763 8.737526 3.759335 10.712041 10.097855 30 C 10.459640 9.962883 4.270504 11.781714 11.336338 31 C 11.804679 11.180047 5.699206 13.112166 12.543592 32 H 2.737062 3.848245 4.306415 3.965319 4.814154 33 H 4.134939 4.488027 3.615721 5.466168 5.743750 34 H 2.891694 4.127452 4.771034 4.169369 5.121764 35 H 4.557356 3.838216 4.084243 5.576610 4.990215 36 H 3.362640 2.994979 5.340601 4.143321 3.838149 37 H 4.538618 4.624577 4.295123 5.499226 5.569500 38 H 4.017312 2.902306 4.920627 5.072545 4.221582 39 H 3.350989 1.084197 6.601653 3.866640 2.149059 40 H 2.152548 3.865870 8.646615 1.083406 3.410364 41 H 3.841639 2.165542 8.914744 3.399809 1.084098 42 H 3.659552 4.779523 7.089161 4.344969 5.339381 43 H 7.570607 8.327180 2.219003 8.912162 9.579555 44 H 5.755362 4.870749 7.951381 6.316571 5.500908 45 H 9.244944 9.539872 2.743335 10.612681 10.879394 46 H 7.344918 6.609474 2.665950 8.600227 7.968649 47 H 11.248121 11.171504 4.654609 12.614359 12.548310 48 H 9.768567 8.819912 4.627223 10.996806 10.146684 21 22 23 24 25 21 C 0.000000 22 C 6.865379 0.000000 23 C 5.034221 8.842610 0.000000 24 C 7.809730 2.537811 9.794822 0.000000 25 C 2.087964 7.656300 5.589228 7.938320 0.000000 26 C 8.860953 3.027166 11.096149 1.402481 9.063286 27 C 7.964129 3.773349 9.752119 1.402074 7.737664 28 C 9.897125 4.409801 12.199400 2.423938 9.886055 29 C 9.100037 4.955236 10.985584 2.424430 8.681662 30 C 10.010060 5.216333 12.154655 2.801100 9.716516 31 C 11.236056 6.621420 13.424522 4.229821 10.792432 32 H 4.930147 4.212457 4.835364 5.685516 6.023397 33 H 3.204903 3.814911 6.126656 4.638914 3.869540 34 H 2.645421 4.587724 5.111640 6.034150 4.133731 35 H 6.388395 4.860803 5.730796 4.884361 6.510186 36 H 6.128446 5.779450 4.318544 6.387754 6.558241 37 H 6.990522 4.636653 5.932661 5.352283 7.578215 38 H 3.678117 5.655573 5.122437 5.609561 3.143102 39 H 4.679337 7.269679 3.373134 7.411565 4.271896 40 H 4.997371 8.505787 2.161842 9.976014 6.280269 41 H 5.756667 9.426398 2.144062 9.831607 5.516555 42 H 1.081222 6.931537 5.128263 8.198096 3.147717 43 H 7.601018 1.080640 9.813831 2.947278 8.460999 44 H 3.133525 8.476926 6.176841 8.503665 1.081383 45 H 9.019567 2.730979 11.340584 2.164019 9.448787 46 H 7.351654 4.035933 8.845517 2.145650 7.018290 47 H 10.754771 5.071000 13.190502 3.407457 10.803986 48 H 9.421846 5.897055 11.138241 3.408125 8.776154 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136433 8.072411 7.514965 8.387778 33 H 5.721138 4.944114 6.821083 6.181684 7.024266 34 H 7.062255 6.491987 8.281267 7.799288 8.611891 35 H 6.220029 4.672139 7.159055 5.857781 7.008498 36 H 7.680648 6.352853 8.737937 7.591655 8.703948 37 H 6.509309 5.543365 7.605437 6.793248 7.734029 38 H 6.934332 5.261352 7.787770 6.336925 7.532025 39 H 8.798650 7.011777 9.683950 8.086943 9.371948 40 H 11.143490 10.233271 12.379576 11.563757 12.577484 41 H 11.211151 9.483310 12.144328 10.562408 11.853848 42 H 9.180946 8.513887 10.297767 9.705945 10.541558 43 H 2.920387 4.319165 4.255578 5.319332 5.297537 44 H 9.627782 8.152866 10.338827 8.975266 10.043319 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787854 0.000000 33 H 8.341266 3.261746 0.000000 34 H 9.973323 2.603379 1.780094 0.000000 35 H 8.249940 3.058834 4.249784 4.735870 0.000000 36 H 9.982324 2.499367 4.712254 4.526217 1.776515 37 H 9.042541 2.476769 4.853555 4.871830 1.774490 38 H 8.699036 4.031752 2.587881 3.459651 3.476231 39 H 10.520372 4.305854 4.524071 4.585745 3.527397 40 H 13.934687 4.492631 6.144181 4.649091 6.449389 41 H 12.998073 5.792893 6.597536 6.122849 5.550089 42 H 11.813981 4.889325 3.590345 2.545346 6.820990 43 H 6.631971 5.145994 4.654064 5.368064 5.917942 44 H 11.022203 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837737 5.915734 7.074738 6.688118 46 H 4.597401 5.567259 4.465358 5.991442 3.810006 47 H 2.673269 8.950975 7.705403 9.117829 8.180183 48 H 2.674341 8.044108 6.678873 8.328800 6.072731 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977413 4.811924 0.000000 39 H 3.143787 4.689565 2.417423 0.000000 40 H 4.950477 6.148084 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772284 2.500857 4.298288 42 H 6.392295 7.163629 4.507818 5.346333 4.632120 43 H 6.816163 5.599033 6.648998 8.330268 9.345320 44 H 7.241567 8.324756 3.667310 4.655993 7.096521 45 H 7.994172 6.725688 7.455446 9.302801 11.180639 46 H 5.518022 4.926256 4.358732 5.995180 9.476957 47 H 9.725441 8.521572 8.815312 10.740910 13.282380 48 H 7.835209 7.203388 6.429854 8.063304 11.906419 41 42 43 44 45 41 H 0.000000 42 H 6.217341 0.000000 43 H 10.471581 7.594981 0.000000 44 H 5.780942 4.164694 9.283726 0.000000 45 H 11.649255 9.216820 2.258571 10.095893 0.000000 46 H 8.464601 7.965386 4.788839 7.408501 4.295499 47 H 13.195299 11.108147 4.705751 11.263801 2.454265 48 H 10.506710 10.117187 6.341159 8.950785 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758237 0.0626005 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7326768467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1636 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000527 -0.000002380 -0.000001509 2 9 0.000000317 -0.000001783 -0.000000197 3 9 -0.000000208 0.000000975 0.000000214 4 8 -0.000000196 0.000001052 0.000000517 5 7 0.000000005 -0.000000632 0.000002303 6 7 -0.000000087 -0.000000294 -0.000001069 7 7 -0.000000294 0.000000246 0.000002931 8 7 -0.000000177 -0.000000946 0.000004099 9 7 -0.000000406 0.000001811 -0.000000436 10 6 -0.000000089 0.000000051 0.000000184 11 6 0.000000151 -0.000000348 -0.000001250 12 6 0.000000185 -0.000001079 0.000001040 13 6 -0.000000027 0.000000251 0.000000206 14 6 -0.000000074 0.000000861 -0.000002048 15 6 0.000000270 -0.000000648 -0.000001350 16 6 0.000000160 -0.000000519 -0.000000274 17 6 -0.000000271 0.000001443 0.000000439 18 6 0.000000343 -0.000000852 -0.000001229 19 6 -0.000000057 -0.000000428 -0.000000147 20 6 -0.000000296 0.000001709 0.000000428 21 6 0.000000142 -0.000001391 0.000002949 22 6 0.000000318 -0.000002028 -0.000001524 23 6 -0.000000098 0.000000742 0.000000419 24 6 0.000000103 -0.000000318 -0.000001092 25 6 0.000000010 0.000000232 0.000003836 26 6 0.000000241 -0.000000894 -0.000001340 27 6 -0.000000091 0.000000914 -0.000000741 28 6 0.000000061 -0.000000381 -0.000001189 29 6 -0.000000249 0.000001442 -0.000000538 30 6 -0.000000146 0.000000810 -0.000000741 31 6 -0.000000119 0.000001443 -0.000000681 32 1 0.000000313 -0.000001037 -0.000001482 33 1 0.000000152 -0.000001090 0.000001068 34 1 0.000000311 -0.000001803 0.000000746 35 1 -0.000000200 0.000001491 -0.000001810 36 1 -0.000000107 0.000001130 -0.000002053 37 1 0.000000060 0.000000510 -0.000003039 38 1 -0.000000300 0.000001145 0.000001345 39 1 -0.000000434 0.000002174 0.000000581 40 1 0.000000254 -0.000001129 -0.000000211 41 1 -0.000000500 0.000002600 0.000000646 42 1 0.000000308 -0.000002212 0.000002676 43 1 0.000000614 -0.000002792 -0.000001611 44 1 -0.000000413 0.000000924 0.000004611 45 1 0.000000422 -0.000001870 -0.000001558 46 1 -0.000000219 0.000001394 -0.000000555 47 1 0.000000221 -0.000000888 -0.000001298 48 1 -0.000000431 0.000002391 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004611 RMS 0.000001253 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 0.000000041 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 46 DE= 3.59D-11 DEPred=-6.82D-12 R=-5.27D+00 Trust test=-5.27D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00089 0.00151 0.00291 0.00373 0.00570 Eigenvalues --- 0.00579 0.00982 0.01242 0.01490 0.01551 Eigenvalues --- 0.01823 0.01914 0.01977 0.02067 0.02080 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02195 0.02209 0.02211 0.02237 0.02246 Eigenvalues --- 0.02256 0.02272 0.02279 0.02295 0.02462 Eigenvalues --- 0.02519 0.02556 0.02825 0.02917 0.03893 Eigenvalues --- 0.04883 0.04945 0.05522 0.05621 0.05694 Eigenvalues --- 0.05770 0.05845 0.06369 0.06623 0.06829 Eigenvalues --- 0.07480 0.08132 0.08502 0.09344 0.12509 Eigenvalues --- 0.14377 0.14745 0.15720 0.15967 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16013 Eigenvalues --- 0.16032 0.16074 0.16190 0.16925 0.17247 Eigenvalues --- 0.17659 0.18909 0.20197 0.21996 0.22374 Eigenvalues --- 0.22747 0.23177 0.23407 0.23922 0.24159 Eigenvalues --- 0.24465 0.24706 0.24919 0.25012 0.25030 Eigenvalues --- 0.25251 0.25741 0.25872 0.26564 0.27374 Eigenvalues --- 0.28729 0.28897 0.29637 0.30601 0.31436 Eigenvalues --- 0.32379 0.33037 0.34309 0.34454 0.34489 Eigenvalues --- 0.34530 0.34682 0.34814 0.35127 0.35325 Eigenvalues --- 0.35403 0.35414 0.35469 0.35502 0.35541 Eigenvalues --- 0.35605 0.35653 0.35823 0.36048 0.36080 Eigenvalues --- 0.36486 0.41438 0.41846 0.42554 0.42809 Eigenvalues --- 0.43061 0.44728 0.45352 0.45816 0.46403 Eigenvalues --- 0.46761 0.46954 0.47618 0.47750 0.47896 Eigenvalues --- 0.48651 0.48852 0.50037 0.50470 0.52557 Eigenvalues --- 0.53533 0.54321 0.56563 0.57397 0.61443 Eigenvalues --- 0.64534 0.66817 1.27024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.77351391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29913 0.70087 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 0.00000 -0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63845 0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 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R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 0.00000 -0.00000 0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 0.00000 -0.00000 1.96870 A17 1.85559 -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 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.966534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709284 2.571364 2 9 0 -3.564331 -1.101373 1.742727 3 9 0 -7.000660 -1.092413 -1.427732 4 8 0 -0.861641 0.273322 -1.259792 5 7 0 -2.120089 2.033936 0.719856 6 7 0 1.546552 -1.026236 0.237135 7 7 0 -1.816549 2.732712 -0.393804 8 7 0 -3.499007 3.732987 0.722352 9 7 0 8.638065 0.955718 -1.671391 10 6 0 -1.551097 -0.214868 -0.139028 11 6 0 -0.886725 -1.567970 0.262912 12 6 0 -1.421548 0.801590 1.018288 13 6 0 -3.028171 -0.455075 -0.473507 14 6 0 -0.802806 -2.519059 -0.932060 15 6 0 0.476092 -1.389263 0.874511 16 6 0 -3.962144 -0.883082 0.470044 17 6 0 -3.505828 -0.255423 -1.770189 18 6 0 2.646857 -0.972237 1.061828 19 6 0 -5.298109 -1.104219 0.181649 20 6 0 -4.838137 -0.464455 -2.111025 21 6 0 -3.125330 2.640828 1.368292 22 6 0 2.399013 -1.310576 2.369016 23 6 0 -5.713734 -0.885732 -1.123061 24 6 0 3.941204 -0.567679 0.495454 25 6 0 -2.673251 3.739744 -0.348566 26 6 0 5.121319 -0.598923 1.252623 27 6 0 4.005404 -0.136992 -0.837287 28 6 0 6.329457 -0.207892 0.701070 29 6 0 5.208885 0.255680 -1.400048 30 6 0 6.380258 0.223346 -0.632135 31 6 0 7.625025 0.627073 -1.205551 32 1 0 -1.531943 -2.012259 1.027368 33 1 0 -0.362450 1.029542 1.164162 34 1 0 -1.834798 0.404889 1.945658 35 1 0 -0.143716 -2.105464 -1.696711 36 1 0 -1.792614 -2.678752 -1.367349 37 1 0 -0.405891 -3.486466 -0.613701 38 1 0 -1.052404 1.228919 -1.322067 39 1 0 -2.797169 0.066025 -2.525145 40 1 0 -5.986651 -1.434894 0.949979 41 1 0 -5.197087 -0.306519 -3.121708 42 1 0 -3.540213 2.262366 2.292240 43 1 0 3.081813 -1.342848 3.205991 44 1 0 -2.693187 4.502174 -1.115177 45 1 0 5.103099 -0.938041 2.283138 46 1 0 3.093003 -0.114389 -1.422592 47 1 0 7.237089 -0.236669 1.294414 48 1 0 5.248621 0.589018 -2.431666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603977 4.267252 6.291342 0.000000 5 N 5.065637 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328563 8.708099 3.119141 4.800201 7 N 5.924184 4.724374 6.524997 2.776757 1.349319 8 N 7.146103 4.941302 6.337896 4.780573 2.188195 9 N 9.347200 12.836911 15.774153 9.533073 11.073323 10 C 3.855038 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663287 2.955943 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417159 2.905840 14 C 3.915609 4.097602 6.379216 2.812164 5.019345 15 C 1.747907 4.142668 7.828809 3.018107 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249031 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249733 9.964283 4.387584 5.646042 19 C 6.528529 2.333015 2.342845 4.863911 4.498611 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946995 3.786422 6.064076 4.199547 1.341379 22 C 1.711330 5.999790 10.139859 5.129215 5.858991 23 C 7.487970 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627160 11.121977 5.182228 6.599850 25 C 7.065186 5.348265 6.575775 4.016011 2.087414 26 C 4.701655 8.713964 12.424580 6.547431 7.723586 27 C 4.970653 8.055271 11.063222 4.902549 6.682760 28 C 6.075740 9.988513 13.527977 7.469165 8.741909 29 C 6.288124 9.417428 12.283774 6.072172 7.833904 30 C 6.762371 10.309690 13.468970 7.269219 8.795568 31 C 8.187134 11.699639 14.728090 8.494208 10.032631 32 H 2.769452 2.339242 6.064692 3.302164 4.100264 33 H 3.273001 3.889418 7.435485 2.587782 2.072561 34 H 3.395225 2.302453 6.348842 3.352500 2.058586 35 H 4.378015 4.953639 6.936591 2.522883 5.184638 36 H 4.785770 3.911480 5.444617 3.097261 5.164600 37 H 3.825240 4.606210 7.062939 3.842025 5.932258 38 H 5.199051 4.597063 6.386038 0.976439 2.440789 39 H 6.456635 4.490666 4.496179 2.321715 3.855015 40 H 6.931660 2.570471 2.607492 5.836679 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450071 42 H 5.850912 3.408414 6.088302 4.873189 2.131038 43 H 2.446998 6.809602 11.099115 6.173010 6.681565 44 H 8.000533 6.350295 7.067632 4.610711 3.128576 45 H 4.433103 8.685797 12.660780 7.042576 7.965609 46 H 4.898828 7.437303 10.140935 3.976937 6.031725 47 H 6.776344 10.845247 14.520877 8.507261 9.645856 48 H 7.111679 9.897025 12.404837 6.229627 8.143572 6 7 8 9 10 6 N 0.000000 7 N 5.083131 0.000000 8 N 6.952935 2.253224 0.000000 9 N 7.606587 10.681240 12.678791 0.000000 10 C 3.224166 2.970455 4.485743 10.370026 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572221 2.424718 3.605066 10.414122 1.545752 13 C 4.664689 3.411211 4.380825 11.812126 1.533402 14 C 3.019110 5.375732 7.006758 10.087157 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515476 4.292292 4.646101 12.912482 2.575000 17 C 5.490906 3.698250 4.703215 12.204538 2.546233 18 C 1.376119 5.980594 7.747647 6.861637 4.431533 19 C 6.845331 5.212911 5.189190 14.208942 3.864437 20 C 6.825958 4.722364 5.238303 13.557956 3.841314 21 C 6.045937 2.196891 1.322757 12.266080 3.592384 22 C 2.313537 6.461603 7.933201 7.770891 4.805646 23 C 7.387939 5.367775 5.444551 14.479839 4.329657 24 C 2.451807 6.695900 8.596740 5.392259 5.540073 25 C 6.392523 1.322913 1.352326 11.723759 4.116077 26 C 3.740691 7.870485 9.662125 4.830556 6.826810 27 C 2.826851 6.505921 8.586349 4.832317 5.600744 28 C 4.874536 8.729451 10.589130 3.508878 7.925210 29 C 4.211456 7.516977 9.613721 3.510406 6.892674 30 C 5.067721 8.575626 10.571286 2.591161 7.958742 31 C 6.462399 9.707521 11.709295 1.162439 9.276182 32 H 3.327738 4.961398 6.080315 10.932577 2.142769 33 H 2.954639 2.728085 4.164349 9.436900 2.158644 34 H 4.049778 3.300329 3.916926 11.093571 2.193285 35 H 2.785947 5.282412 7.155233 9.300062 2.825146 36 H 4.056503 5.498391 6.956223 11.049927 2.763662 37 H 3.254028 6.380947 7.966989 10.131380 3.498595 38 H 3.777752 1.925353 4.054118 9.700611 1.932045 39 H 5.262237 3.551824 4.948275 11.501523 2.706502 40 H 7.577883 6.046854 5.739964 15.048885 4.727424 41 H 7.568124 5.301550 5.829056 13.968110 4.711478 42 H 6.396369 3.225999 2.151504 12.873544 4.000542 43 H 3.357286 7.318651 8.674085 7.742363 5.824546 44 H 7.097003 2.102349 2.148838 11.886294 4.950528 45 H 4.104013 8.277800 9.912153 5.632104 7.118159 46 H 2.444927 5.767849 7.928283 5.652853 4.819263 47 H 5.841529 9.676552 11.460767 3.490059 8.904350 48 H 4.841163 7.659304 9.815975 3.492966 7.220706 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824099 4.485282 17 C 3.565947 3.638283 1.396210 3.623925 4.912812 18 C 3.671426 4.438500 5.901750 4.274158 2.218382 19 C 4.436438 4.399977 2.450151 4.842507 5.822603 20 C 4.739934 4.802973 2.440806 4.679236 6.165203 21 C 4.893588 2.531437 3.603648 6.108205 5.427310 22 C 3.911266 4.569727 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178943 6.523633 24 C 4.935946 5.559439 7.037311 5.324595 3.581296 25 C 5.633597 3.473874 4.211661 6.558326 6.141741 26 C 6.165645 6.695182 8.331530 6.599623 4.727128 27 C 5.214505 5.811704 7.050155 5.366759 4.117581 28 C 7.356295 7.822900 9.434295 7.673186 5.973910 29 C 6.576291 7.078772 8.319420 6.637667 5.502616 30 C 7.537836 7.995401 9.434190 7.694618 6.303147 31 C 8.912042 9.317532 10.733010 9.000071 7.713592 32 H 1.094573 2.816028 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576367 34 H 2.760914 1.090029 2.831260 4.230335 3.115534 35 H 2.163581 4.177922 3.541199 1.090941 2.740125 36 H 2.170765 4.235769 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093056 2.718627 38 H 3.219036 2.407517 2.731216 3.776472 3.743812 39 H 3.754064 3.871602 2.129349 3.632914 4.938599 40 H 5.147719 5.083965 3.426217 5.620475 6.463345 41 H 5.623712 5.711582 3.426257 5.385128 7.023323 42 H 5.082386 2.871509 3.911014 6.383693 5.610263 43 H 4.945876 5.446551 7.187401 5.796309 3.496818 44 H 6.481442 4.456799 5.009818 7.273568 6.979414 45 H 6.352646 6.870020 8.599412 6.907737 4.857677 46 H 4.559831 5.213260 6.203676 4.604387 3.708127 47 H 8.296549 8.725034 10.418676 8.649070 6.871381 48 H 7.039590 7.512558 8.569119 6.966257 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810997 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287554 6.816620 4.489373 4.968113 22 C 6.652305 7.287902 1.372822 8.004552 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909680 7.790310 1.469619 9.260197 9.158668 25 C 4.868459 4.321523 7.245380 5.534888 5.046612 26 C 9.121539 9.147844 2.509727 10.486505 10.512991 27 C 8.108489 7.569870 2.479904 9.408991 8.940797 28 C 10.316313 10.141115 3.778347 11.673624 11.519065 29 C 9.428775 8.737532 3.759335 10.712050 10.097858 30 C 10.459649 9.962885 4.270505 11.781720 11.336338 31 C 11.804689 11.180049 5.699206 13.112173 12.543592 32 H 2.737065 3.848248 4.306414 3.965323 4.814158 33 H 4.134940 4.488026 3.615733 5.466169 5.743749 34 H 2.891696 4.127453 4.771045 4.169371 5.121765 35 H 4.557350 3.838209 4.084243 5.576603 4.990205 36 H 3.362634 2.994980 5.340599 4.143314 3.838147 37 H 4.538618 4.624577 4.295116 5.499226 5.569500 38 H 4.017312 2.902305 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646620 1.083406 3.410365 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659545 4.779516 7.089175 4.344961 5.339373 43 H 7.570609 8.327177 2.219003 8.912165 9.579553 44 H 5.755359 4.870745 7.951390 6.316567 5.500903 45 H 9.244942 9.539866 2.743335 10.612681 10.879389 46 H 7.344934 6.609484 2.665950 8.600239 7.968655 47 H 11.248123 11.171500 4.654609 12.614360 12.548306 48 H 9.768583 8.819922 4.627223 10.996818 10.146689 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034214 8.842611 0.000000 24 C 7.809754 2.537811 9.794824 0.000000 25 C 2.087964 7.656295 5.589223 7.938342 0.000000 26 C 8.860958 3.027166 11.096149 1.402481 9.063286 27 C 7.964184 3.773350 9.752124 1.402074 7.737723 28 C 9.897140 4.409801 12.199400 2.423938 9.886066 29 C 9.100098 4.955238 10.985589 2.424430 8.681727 30 C 10.010101 5.216334 12.154658 2.801100 9.716557 31 C 11.236103 6.621421 13.424525 4.229821 10.792480 32 H 4.930144 4.212457 4.835368 5.685515 6.023397 33 H 3.204905 3.814906 6.126656 4.638936 3.869540 34 H 2.645420 4.587724 5.111642 6.034168 4.133731 35 H 6.388392 4.860808 5.730787 4.884357 6.510184 36 H 6.128442 5.779452 4.318539 6.387749 6.558242 37 H 6.990521 4.636657 5.932660 5.352269 7.578214 38 H 3.678116 5.655564 5.122436 5.609569 3.143102 39 H 4.679333 7.269673 3.373134 7.411563 4.271893 40 H 4.997365 8.505791 2.161842 9.976019 6.280265 41 H 5.756661 9.426395 2.144062 9.831604 5.516550 42 H 1.081222 6.931538 5.128255 8.198121 3.147717 43 H 7.601015 1.080640 9.813832 2.947279 8.460991 44 H 3.133524 8.476920 6.176836 8.503686 1.081383 45 H 9.019550 2.730977 11.340582 2.164020 9.448764 46 H 7.351728 4.035935 8.845524 2.145650 7.018372 47 H 10.754774 5.070999 13.190500 3.407457 10.803984 48 H 9.421925 5.897057 11.138248 3.408125 8.776243 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387777 33 H 5.721141 4.944163 6.821094 6.181733 7.024297 34 H 7.062259 6.492024 8.281278 7.799326 8.611918 35 H 6.220035 4.672118 7.159057 5.857760 7.008488 36 H 7.680652 6.352836 8.737937 7.591637 8.703939 37 H 6.509311 5.543329 7.605432 6.793211 7.734007 38 H 6.934327 5.261382 7.787771 6.336957 7.532042 39 H 8.798644 7.011781 9.683945 8.086948 9.371948 40 H 11.143493 10.233281 12.379580 11.563767 12.577491 41 H 11.211146 9.483310 12.144323 10.562407 11.853846 42 H 9.180954 8.513941 10.297785 9.706003 10.541599 43 H 2.920386 4.319167 4.255578 5.319334 5.297538 44 H 9.627781 8.152926 10.338838 8.975333 10.043361 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341300 3.261745 0.000000 34 H 9.973352 2.603378 1.780094 0.000000 35 H 8.249929 3.058834 4.249789 4.735871 0.000000 36 H 9.982313 2.499366 4.712257 4.526216 1.776515 37 H 9.042517 2.476770 4.853558 4.871831 1.774490 38 H 8.699056 4.031753 2.587880 3.459652 3.476230 39 H 10.520372 4.305857 4.524070 4.585746 3.527390 40 H 13.934696 4.492634 6.144181 4.649092 6.449382 41 H 12.998070 5.792897 6.597535 6.122850 5.550079 42 H 11.814028 4.889322 3.590346 2.545345 6.820987 43 H 6.631973 5.145994 4.654057 5.368062 5.917947 44 H 11.022253 6.955345 4.763076 5.185874 7.106255 45 H 4.580463 6.837740 5.915718 7.074727 6.688134 46 H 4.597401 5.567255 4.465426 5.991492 3.809969 47 H 2.673269 8.950976 7.705404 9.117832 8.180190 48 H 2.674341 8.044104 6.678935 8.328848 6.072701 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811924 0.000000 39 H 3.143791 4.689565 2.417421 0.000000 40 H 4.950469 6.148083 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392288 7.163626 4.507817 5.346328 4.632112 43 H 6.816166 5.599038 6.648988 8.330262 9.345325 44 H 7.241569 8.324757 3.667311 4.655990 7.096517 45 H 7.994184 6.725706 7.455430 9.302793 11.180641 46 H 5.517994 4.926202 4.358782 5.995189 9.476969 47 H 9.725446 8.521575 8.815306 10.740903 13.282383 48 H 7.835183 7.203339 6.429900 8.063312 11.906431 41 42 43 44 45 41 H 0.000000 42 H 6.217334 0.000000 43 H 10.471578 7.594981 0.000000 44 H 5.780936 4.164694 9.283716 0.000000 45 H 11.649250 9.216806 2.258567 10.095868 0.000000 46 H 8.464603 7.965456 4.788842 7.408586 4.295500 47 H 13.195293 11.108153 4.705750 11.263798 2.454264 48 H 10.506711 10.117262 6.341162 8.950880 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322547397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2966 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2423 762. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000368 -0.000002380 -0.000001473 2 9 0.000000333 -0.000001746 -0.000000328 3 9 -0.000000143 0.000000991 0.000000262 4 8 -0.000000186 0.000001030 0.000000450 5 7 0.000000057 -0.000000909 0.000002392 6 7 0.000000160 -0.000000184 -0.000000946 7 7 -0.000000083 0.000000352 0.000002649 8 7 0.000000135 -0.000000942 0.000003964 9 7 -0.000000250 0.000001886 -0.000000508 10 6 0.000000055 0.000000044 0.000000112 11 6 0.000000111 -0.000000322 -0.000001178 12 6 0.000000171 -0.000001067 0.000001021 13 6 -0.000000007 0.000000308 0.000000192 14 6 -0.000000036 0.000000800 -0.000002084 15 6 0.000000375 -0.000000702 -0.000001370 16 6 0.000000030 -0.000000641 0.000000036 17 6 -0.000000354 0.000001445 0.000000317 18 6 0.000000070 -0.000000843 -0.000001503 19 6 0.000000078 -0.000000394 -0.000000067 20 6 -0.000000354 0.000001682 0.000000486 21 6 -0.000000074 -0.000001127 0.000002960 22 6 0.000000525 -0.000002027 -0.000001557 23 6 -0.000000162 0.000000768 0.000000195 24 6 0.000000077 -0.000000307 -0.000001083 25 6 -0.000000414 0.000000250 0.000004097 26 6 0.000000182 -0.000000946 -0.000001337 27 6 -0.000000130 0.000000904 -0.000000668 28 6 0.000000152 -0.000000383 -0.000001189 29 6 -0.000000246 0.000001470 -0.000000504 30 6 -0.000000048 0.000000856 -0.000000821 31 6 -0.000000416 0.000001325 -0.000000529 32 1 0.000000234 -0.000001017 -0.000001474 33 1 0.000000175 -0.000001078 0.000001073 34 1 0.000000278 -0.000001862 0.000000769 35 1 -0.000000199 0.000001514 -0.000001792 36 1 -0.000000127 0.000001148 -0.000002052 37 1 0.000000037 0.000000527 -0.000003007 38 1 -0.000000301 0.000001166 0.000001388 39 1 -0.000000394 0.000002156 0.000000601 40 1 0.000000222 -0.000001125 -0.000000230 41 1 -0.000000494 0.000002591 0.000000668 42 1 0.000000304 -0.000002263 0.000002720 43 1 0.000000611 -0.000002805 -0.000001595 44 1 -0.000000347 0.000000827 0.000004623 45 1 0.000000426 -0.000001895 -0.000001605 46 1 -0.000000194 0.000001414 -0.000000509 47 1 0.000000224 -0.000000905 -0.000001327 48 1 -0.000000434 0.000002419 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004623 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000041 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 47 DE= -2.46D-11 DEPred=-1.97D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 -1 0 Eigenvalues --- 0.00111 0.00224 0.00285 0.00354 0.00528 Eigenvalues --- 0.00556 0.00977 0.01223 0.01462 0.01560 Eigenvalues --- 0.01820 0.01905 0.01949 0.02067 0.02081 Eigenvalues --- 0.02134 0.02141 0.02150 0.02175 0.02192 Eigenvalues --- 0.02195 0.02206 0.02211 0.02235 0.02245 Eigenvalues --- 0.02259 0.02269 0.02277 0.02295 0.02453 Eigenvalues --- 0.02517 0.02554 0.02837 0.02924 0.03865 Eigenvalues --- 0.04696 0.04933 0.05505 0.05612 0.05695 Eigenvalues --- 0.05760 0.05827 0.06308 0.06611 0.06785 Eigenvalues --- 0.07300 0.08024 0.08468 0.09304 0.11949 Eigenvalues --- 0.13474 0.14677 0.15734 0.15970 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16013 Eigenvalues --- 0.16039 0.16074 0.16167 0.16879 0.17293 Eigenvalues --- 0.17613 0.18837 0.19964 0.21990 0.22365 Eigenvalues --- 0.22701 0.23103 0.23387 0.23800 0.24147 Eigenvalues --- 0.24431 0.24701 0.24924 0.25005 0.25018 Eigenvalues --- 0.25260 0.25725 0.25860 0.26581 0.27367 Eigenvalues --- 0.28545 0.28927 0.29656 0.30437 0.31267 Eigenvalues --- 0.32333 0.32943 0.34226 0.34446 0.34484 Eigenvalues --- 0.34510 0.34716 0.34808 0.34995 0.35201 Eigenvalues --- 0.35401 0.35413 0.35438 0.35490 0.35545 Eigenvalues --- 0.35605 0.35652 0.35805 0.35992 0.36024 Eigenvalues --- 0.36527 0.41379 0.41797 0.42427 0.42709 Eigenvalues --- 0.43017 0.44794 0.44941 0.45821 0.46385 Eigenvalues --- 0.46720 0.46973 0.47570 0.47731 0.47763 Eigenvalues --- 0.48669 0.48842 0.49963 0.50490 0.52408 Eigenvalues --- 0.53532 0.54255 0.56304 0.57435 0.61346 Eigenvalues --- 0.64436 0.66902 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.95366178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56469 0.43531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 -0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 -0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 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-0.00000 0.00000 0.00000 3.14079 D98 -0.00241 -0.00000 -0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 -0.00000 -0.00000 0.00000 0.00000 -0.00180 D100 3.13818 -0.00000 -0.00000 0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 -0.00000 0.00000 -3.13666 D102 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12992 0.00000 0.00000 0.00000 0.00000 -3.12992 D105 3.13753 -0.00000 -0.00000 0.00000 -0.00000 3.13753 D106 -0.00207 0.00000 -0.00000 0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 -0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 -0.00000 -0.00000 -0.00000 3.14008 D109 -0.00224 0.00000 -0.00000 0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 0.00000 -0.00000 -0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 -0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00162 -0.00000 0.00000 -0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 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=-5.283370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709279 2.571367 2 9 0 -3.564332 -1.101369 1.742728 3 9 0 -7.000658 -1.092416 -1.427733 4 8 0 -0.861640 0.273321 -1.259792 5 7 0 -2.120090 2.033937 0.719854 6 7 0 1.546552 -1.026235 0.237137 7 7 0 -1.816550 2.732712 -0.393806 8 7 0 -3.499010 3.732987 0.722346 9 7 0 8.638065 0.955718 -1.671391 10 6 0 -1.551097 -0.214868 -0.139027 11 6 0 -0.886725 -1.567970 0.262915 12 6 0 -1.421549 0.801592 1.018287 13 6 0 -3.028170 -0.455076 -0.473506 14 6 0 -0.802806 -2.519060 -0.932055 15 6 0 0.476092 -1.389261 0.874514 16 6 0 -3.962145 -0.883081 0.470044 17 6 0 -3.505826 -0.255427 -1.770190 18 6 0 2.646858 -0.972236 1.061829 19 6 0 -5.298109 -1.104218 0.181649 20 6 0 -4.838135 -0.464460 -2.111026 21 6 0 -3.125333 2.640829 1.368288 22 6 0 2.399014 -1.310573 2.369017 23 6 0 -5.713733 -0.885735 -1.123062 24 6 0 3.941204 -0.567678 0.495454 25 6 0 -2.673253 3.739744 -0.348571 26 6 0 5.121322 -0.598941 1.252617 27 6 0 4.005401 -0.136974 -0.837282 28 6 0 6.329460 -0.207910 0.701064 29 6 0 5.208882 0.255697 -1.400042 30 6 0 6.380258 0.223346 -0.632136 31 6 0 7.625025 0.627073 -1.205552 32 1 0 -1.531943 -2.012256 1.027372 33 1 0 -0.362451 1.029545 1.164162 34 1 0 -1.834799 0.404892 1.945658 35 1 0 -0.143716 -2.105466 -1.696707 36 1 0 -1.792614 -2.678754 -1.367343 37 1 0 -0.405891 -3.486467 -0.613695 38 1 0 -1.052404 1.228917 -1.322068 39 1 0 -2.797167 0.066020 -2.525145 40 1 0 -5.986652 -1.434893 0.949979 41 1 0 -5.197085 -0.306526 -3.121710 42 1 0 -3.540217 2.262368 2.292235 43 1 0 3.081814 -1.342841 3.205992 44 1 0 -2.693189 4.502172 -1.115183 45 1 0 5.103105 -0.938074 2.283127 46 1 0 3.092997 -0.114358 -1.422582 47 1 0 7.237095 -0.236701 1.294403 48 1 0 5.248616 0.589049 -2.431657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603977 4.267253 6.291342 0.000000 5 N 5.065638 3.600313 6.181113 2.932995 0.000000 6 N 2.560129 5.328564 8.708099 3.119140 4.800202 7 N 5.924185 4.724373 6.524997 2.776758 1.349319 8 N 7.146104 4.941300 6.337893 4.780573 2.188195 9 N 9.347199 12.836912 15.774152 9.533072 11.073324 10 C 3.855038 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361181 2.389481 3.834542 12 C 3.663287 2.955943 6.379400 2.404623 1.447652 13 C 5.009704 2.369991 4.134902 2.417159 2.905839 14 C 3.915609 4.097602 6.379215 2.812164 5.019345 15 C 1.747908 4.142670 7.828809 3.018106 4.299112 16 C 5.222583 1.351158 3.588586 3.733996 3.458983 17 C 6.249032 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249735 9.964282 4.387584 5.646044 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946996 3.786419 6.064074 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129214 5.858992 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627162 11.121976 5.182227 6.599852 25 C 7.065187 5.348264 6.575774 4.016011 2.087414 26 C 4.701654 8.713968 12.424581 6.547433 7.723596 27 C 4.970653 8.055270 11.063220 4.902544 6.682751 28 C 6.075739 9.988517 13.527978 7.469167 8.741918 29 C 6.288124 9.417427 12.283772 6.072168 7.833896 30 C 6.762370 10.309691 13.468969 7.269218 8.795569 31 C 8.187134 11.699640 14.728089 8.494207 10.032632 32 H 2.769452 2.339243 6.064692 3.302164 4.100264 33 H 3.273002 3.889419 7.435485 2.587782 2.072561 34 H 3.395226 2.302452 6.348842 3.352500 2.058586 35 H 4.378015 4.953639 6.936589 2.522883 5.184639 36 H 4.785770 3.911480 5.444616 3.097262 5.164600 37 H 3.825240 4.606210 7.062938 3.842025 5.932258 38 H 5.199051 4.597063 6.386038 0.976439 2.440789 39 H 6.456634 4.490666 4.496179 2.321715 3.855016 40 H 6.931662 2.570471 2.607492 5.836679 5.199619 41 H 8.349399 5.192342 2.596162 4.753845 5.450071 42 H 5.850913 3.408411 6.088300 4.873189 2.131038 43 H 2.446998 6.809605 11.099116 6.173009 6.681566 44 H 8.000533 6.350293 7.067631 4.610712 3.128576 45 H 4.433103 8.685802 12.660781 7.042580 7.965627 46 H 4.898828 7.437299 10.140932 3.976927 6.031706 47 H 6.776344 10.845252 14.520878 8.507264 9.645870 48 H 7.111679 9.897023 12.404834 6.229621 8.143558 6 7 8 9 10 6 N 0.000000 7 N 5.083132 0.000000 8 N 6.952936 2.253224 0.000000 9 N 7.606587 10.681240 12.678793 0.000000 10 C 3.224166 2.970455 4.485742 10.370026 0.000000 11 C 2.492986 4.448788 5.927499 10.041522 1.560074 12 C 3.572222 2.424718 3.605066 10.414122 1.545752 13 C 4.664689 3.411212 4.380824 11.812125 1.533402 14 C 3.019109 5.375733 7.006758 10.087157 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515477 4.292292 4.646098 12.912482 2.575000 17 C 5.490905 3.698251 4.703214 12.204537 2.546233 18 C 1.376119 5.980595 7.747649 6.861637 4.431533 19 C 6.845331 5.212911 5.189187 14.208942 3.864438 20 C 6.825957 4.722365 5.238302 13.557955 3.841314 21 C 6.045938 2.196891 1.322757 12.266082 3.592383 22 C 2.313537 6.461604 7.933203 7.770890 4.805646 23 C 7.387938 5.367775 5.444549 14.479838 4.329657 24 C 2.451807 6.695901 8.596743 5.392259 5.540073 25 C 6.392524 1.322913 1.352326 11.723760 4.116078 26 C 3.740690 7.870495 9.662139 4.830555 6.826812 27 C 2.826852 6.505911 8.586339 4.832317 5.600741 28 C 4.874535 8.729460 10.589143 3.508878 7.925212 29 C 4.211456 7.516968 9.613712 3.510406 6.892671 30 C 5.067721 8.575627 10.571288 2.591161 7.958742 31 C 6.462399 9.707522 11.709297 1.162439 9.276182 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954641 2.728085 4.164349 9.436901 2.158644 34 H 4.049779 3.300329 3.916926 11.093572 2.193285 35 H 2.785947 5.282413 7.155232 9.300062 2.825146 36 H 4.056502 5.498392 6.956221 11.049927 2.763662 37 H 3.254027 6.380948 7.966988 10.131380 3.498595 38 H 3.777751 1.925354 4.054118 9.700611 1.932044 39 H 5.262236 3.551825 4.948275 11.501521 2.706502 40 H 7.577883 6.046854 5.739961 15.048885 4.727424 41 H 7.568123 5.301551 5.829055 13.968108 4.711478 42 H 6.396370 3.225999 2.151504 12.873547 4.000541 43 H 3.357286 7.318651 8.674087 7.742362 5.824547 44 H 7.097004 2.102349 2.148838 11.886295 4.950528 45 H 4.104012 8.277817 9.912176 5.632105 7.118164 46 H 2.444929 5.767828 7.928262 5.652853 4.819256 47 H 5.841528 9.676567 11.460787 3.490059 8.904354 48 H 4.841164 7.659288 9.815958 3.492966 7.220701 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824099 4.485283 17 C 3.565947 3.638283 1.396210 3.623924 4.912811 18 C 3.671426 4.438501 5.901750 4.274157 2.218382 19 C 4.436438 4.399977 2.450151 4.842506 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603646 6.108204 5.427310 22 C 3.911266 4.569728 6.185964 4.754910 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935945 5.559440 7.037311 5.324594 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165644 6.695190 8.331532 6.599617 4.727127 27 C 5.214506 5.811697 7.050152 5.366765 4.117582 28 C 7.356294 7.822906 9.434297 7.673181 5.973909 29 C 6.576292 7.078766 8.319417 6.637671 5.502617 30 C 7.537836 7.995402 9.434190 7.694618 6.303147 31 C 8.912042 9.317532 10.733010 9.000071 7.713592 32 H 1.094573 2.816028 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115534 35 H 2.163581 4.177922 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776472 3.743812 39 H 3.754064 3.871603 2.129349 3.632913 4.938598 40 H 5.147720 5.083965 3.426217 5.620474 6.463346 41 H 5.623712 5.711583 3.426258 5.385126 7.023322 42 H 5.082385 2.871509 3.911012 6.383691 5.610264 43 H 4.945876 5.446552 7.187402 5.796309 3.496818 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352644 6.870033 8.599415 6.907727 4.857675 46 H 4.559833 5.213246 6.203670 4.604399 3.708128 47 H 8.296547 8.725045 10.418679 8.649063 6.871380 48 H 7.039592 7.512548 8.569115 6.966265 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287553 6.816622 4.489370 4.968111 22 C 6.652307 7.287902 1.372822 8.004553 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909680 7.790309 1.469619 9.260198 9.158667 25 C 4.868457 4.321523 7.245381 5.534887 5.046612 26 C 9.121542 9.147845 2.509726 10.486507 10.512991 27 C 8.108486 7.569867 2.479903 9.408989 8.940794 28 C 10.316315 10.141115 3.778347 11.673626 11.519065 29 C 9.428773 8.737528 3.759335 10.712049 10.097855 30 C 10.459649 9.962884 4.270504 11.781720 11.336337 31 C 11.804689 11.180048 5.699206 13.112173 12.543591 32 H 2.737066 3.848249 4.306414 3.965324 4.814159 33 H 4.134940 4.488026 3.615735 5.466169 5.743749 34 H 2.891696 4.127454 4.771046 4.169371 5.121766 35 H 4.557349 3.838207 4.084242 5.576602 4.990204 36 H 3.362633 2.994979 5.340598 4.143312 3.838146 37 H 4.538618 4.624576 4.295115 5.499225 5.569499 38 H 4.017311 2.902304 4.920627 5.072543 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659542 4.779515 7.089178 4.344958 5.339372 43 H 7.570611 8.327176 2.219003 8.912167 9.579553 44 H 5.755358 4.870746 7.951391 6.316566 5.500903 45 H 9.244946 9.539868 2.743335 10.612684 10.879391 46 H 7.344930 6.609478 2.665950 8.600235 7.968650 47 H 11.248126 11.171502 4.654609 12.614363 12.548307 48 H 9.768579 8.819917 4.627223 10.996814 10.146685 21 22 23 24 25 21 C 0.000000 22 C 6.865380 0.000000 23 C 5.034212 8.842611 0.000000 24 C 7.809757 2.537811 9.794823 0.000000 25 C 2.087964 7.656296 5.589222 7.938344 0.000000 26 C 8.860971 3.027166 11.096150 1.402481 9.063299 27 C 7.964175 3.773350 9.752121 1.402074 7.737712 28 C 9.897152 4.409801 12.199401 2.423938 9.886078 29 C 9.100090 4.955237 10.985586 2.424430 8.681717 30 C 10.010103 5.216333 12.154657 2.801100 9.716559 31 C 11.236105 6.621420 13.424524 4.229821 10.792481 32 H 4.930143 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814907 6.126656 4.638938 3.869540 34 H 2.645420 4.587726 5.111642 6.034169 4.133730 35 H 6.388391 4.860807 5.730786 4.884356 6.510184 36 H 6.128440 5.779451 4.318538 6.387748 6.558242 37 H 6.990520 4.636656 5.932660 5.352268 7.578215 38 H 3.678116 5.655564 5.122435 5.609569 3.143103 39 H 4.679332 7.269672 3.373134 7.411561 4.271893 40 H 4.997362 8.505793 2.161842 9.976020 6.280263 41 H 5.756660 9.426395 2.144062 9.831602 5.516550 42 H 1.081221 6.931541 5.128253 8.198124 3.147717 43 H 7.601017 1.080641 9.813833 2.947278 8.460992 44 H 3.133524 8.476921 6.176835 8.503688 1.081383 45 H 9.019571 2.730978 11.340584 2.164020 9.448785 46 H 7.351710 4.035935 8.845520 2.145650 7.018350 47 H 10.754792 5.070999 13.190502 3.407457 10.804002 48 H 9.421910 5.897055 11.138245 3.408125 8.776224 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805449 6.136431 8.072410 7.514963 8.387777 33 H 5.721151 4.944156 6.821102 6.181726 7.024298 34 H 7.062267 6.492019 8.281284 7.799321 8.611918 35 H 6.220029 4.672124 7.159053 5.857765 7.008488 36 H 7.680647 6.352841 8.737933 7.591642 8.703939 37 H 6.509302 5.543337 7.605425 6.793218 7.734007 38 H 6.934333 5.261375 7.787776 6.336951 7.532041 39 H 8.798644 7.011777 9.683945 8.086944 9.371946 40 H 11.143496 10.233279 12.379582 11.563766 12.577492 41 H 11.211145 9.483306 12.144322 10.562404 11.853844 42 H 9.180967 8.513933 10.297797 9.705996 10.541602 43 H 2.920386 4.319166 4.255578 5.319333 5.297537 44 H 9.627794 8.152914 10.338850 8.975323 10.043362 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341301 3.261745 0.000000 34 H 9.973352 2.603378 1.780094 0.000000 35 H 8.249929 3.058834 4.249789 4.735871 0.000000 36 H 9.982314 2.499366 4.712257 4.526216 1.776515 37 H 9.042517 2.476770 4.853558 4.871831 1.774490 38 H 8.699055 4.031753 2.587880 3.459652 3.476231 39 H 10.520370 4.305857 4.524070 4.585746 3.527388 40 H 13.934696 4.492635 6.144181 4.649093 6.449381 41 H 12.998068 5.792898 6.597535 6.122850 5.550077 42 H 11.814030 4.889320 3.590347 2.545345 6.820985 43 H 6.631972 5.145994 4.654058 5.368063 5.917947 44 H 11.022254 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837737 5.915734 7.074740 6.688124 46 H 4.597401 5.567258 4.465410 5.991480 3.809982 47 H 2.673269 8.950974 7.705417 9.117842 8.180183 48 H 2.674341 8.044106 6.678923 8.328839 6.072710 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811925 0.000000 39 H 3.143791 4.689564 2.417421 0.000000 40 H 4.950468 6.148083 6.050197 4.949954 0.000000 41 H 4.505074 6.273572 4.772282 2.500857 4.298288 42 H 6.392286 7.163625 4.507817 5.346327 4.632108 43 H 6.816165 5.599038 6.648987 8.330261 9.345327 44 H 7.241570 8.324757 3.667312 4.655991 7.096516 45 H 7.994175 6.725691 7.455439 9.302794 11.180644 46 H 5.518005 4.926219 4.358766 5.995183 9.476966 47 H 9.725439 8.521564 8.815314 10.740904 13.282386 48 H 7.835191 7.203351 6.429889 8.063307 11.906428 41 42 43 44 45 41 H 0.000000 42 H 6.217333 0.000000 43 H 10.471577 7.594984 0.000000 44 H 5.780936 4.164694 9.283717 0.000000 45 H 11.649250 9.216828 2.258569 10.095889 0.000000 46 H 8.464598 7.965439 4.788841 7.408562 4.295500 47 H 13.195293 11.108171 4.705750 11.263816 2.454265 48 H 10.506707 10.117249 6.341160 8.950860 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322815304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 64. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2491 1005. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000547 -0.000002273 -0.000001655 2 9 0.000000341 -0.000001744 -0.000000327 3 9 -0.000000217 0.000000980 0.000000240 4 8 -0.000000223 0.000001109 0.000000476 5 7 -0.000000023 -0.000000713 0.000002301 6 7 0.000000056 -0.000000139 -0.000001163 7 7 -0.000000167 0.000000230 0.000002901 8 7 -0.000000085 -0.000000788 0.000004111 9 7 -0.000000325 0.000001856 -0.000000478 10 6 -0.000000061 0.000000024 0.000000154 11 6 0.000000076 -0.000000270 -0.000001194 12 6 0.000000124 -0.000000981 0.000001048 13 6 -0.000000099 0.000000276 0.000000162 14 6 -0.000000054 0.000000780 -0.000002063 15 6 0.000000131 -0.000000854 -0.000001224 16 6 0.000000127 -0.000000599 -0.000000153 17 6 -0.000000235 0.000001434 0.000000507 18 6 0.000000231 -0.000000888 -0.000001154 19 6 0.000000112 -0.000000403 -0.000000016 20 6 -0.000000333 0.000001697 0.000000451 21 6 0.000000195 -0.000001485 0.000002978 22 6 0.000000443 -0.000002094 -0.000001442 23 6 -0.000000139 0.000000759 0.000000230 24 6 0.000000126 -0.000000293 -0.000001078 25 6 -0.000000185 0.000000178 0.000003827 26 6 0.000000281 -0.000000939 -0.000001273 27 6 -0.000000137 0.000000915 -0.000000744 28 6 0.000000127 -0.000000382 -0.000001150 29 6 -0.000000213 0.000001467 -0.000000567 30 6 -0.000000116 0.000000816 -0.000000770 31 6 -0.000000212 0.000001398 -0.000000616 32 1 0.000000260 -0.000001000 -0.000001506 33 1 0.000000137 -0.000001086 0.000001075 34 1 0.000000318 -0.000001858 0.000000742 35 1 -0.000000187 0.000001516 -0.000001813 36 1 -0.000000104 0.000001150 -0.000002046 37 1 0.000000044 0.000000523 -0.000003012 38 1 -0.000000257 0.000001131 0.000001356 39 1 -0.000000433 0.000002151 0.000000604 40 1 0.000000212 -0.000001131 -0.000000236 41 1 -0.000000510 0.000002597 0.000000653 42 1 0.000000288 -0.000002230 0.000002693 43 1 0.000000571 -0.000002788 -0.000001670 44 1 -0.000000374 0.000000901 0.000004592 45 1 0.000000410 -0.000001853 -0.000001623 46 1 -0.000000250 0.000001388 -0.000000546 47 1 0.000000212 -0.000000873 -0.000001331 48 1 -0.000000429 0.000002390 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004592 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000023 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= -5.91D-12 DEPred=-5.28D-12 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00090 0.00159 0.00293 0.00362 0.00563 Eigenvalues --- 0.00584 0.00980 0.01239 0.01491 0.01555 Eigenvalues --- 0.01822 0.01916 0.01980 0.02068 0.02080 Eigenvalues --- 0.02136 0.02144 0.02168 0.02176 0.02194 Eigenvalues --- 0.02195 0.02210 0.02212 0.02238 0.02249 Eigenvalues --- 0.02258 0.02272 0.02281 0.02293 0.02463 Eigenvalues --- 0.02519 0.02550 0.02822 0.02914 0.03895 Eigenvalues --- 0.04861 0.04943 0.05521 0.05622 0.05691 Eigenvalues --- 0.05763 0.05838 0.06373 0.06615 0.06820 Eigenvalues --- 0.07460 0.08146 0.08513 0.09348 0.12528 Eigenvalues --- 0.14297 0.14733 0.15732 0.15968 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16014 Eigenvalues --- 0.16036 0.16079 0.16193 0.16912 0.17216 Eigenvalues --- 0.17649 0.18924 0.20217 0.21996 0.22363 Eigenvalues --- 0.22742 0.23175 0.23397 0.23931 0.24173 Eigenvalues --- 0.24393 0.24691 0.24924 0.25009 0.25039 Eigenvalues --- 0.25175 0.25748 0.25872 0.26518 0.27348 Eigenvalues --- 0.28742 0.28897 0.29684 0.30503 0.31557 Eigenvalues --- 0.32434 0.33021 0.34206 0.34452 0.34487 Eigenvalues --- 0.34512 0.34675 0.34818 0.35104 0.35293 Eigenvalues --- 0.35404 0.35413 0.35459 0.35505 0.35540 Eigenvalues --- 0.35605 0.35650 0.35845 0.36034 0.36052 Eigenvalues --- 0.36416 0.41466 0.41841 0.42578 0.42667 Eigenvalues --- 0.43037 0.44726 0.45126 0.45797 0.46385 Eigenvalues --- 0.46734 0.46954 0.47610 0.47758 0.47841 Eigenvalues --- 0.48594 0.48797 0.50010 0.50499 0.52572 Eigenvalues --- 0.53568 0.54258 0.56597 0.57417 0.61495 Eigenvalues --- 0.64617 0.66765 1.27060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-9.33109596D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57027 0.42973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 -0.00000 0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 0.00000 -0.00000 2.04884 R32 2.59426 0.00000 -0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 -0.00000 0.00000 2.04352 R43 2.61624 0.00000 -0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 -0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 -0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 -0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 -0.00000 0.00000 -0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 -0.00000 0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 -0.00000 0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 -0.00000 0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 -0.00000 -0.00000 0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 -0.00000 -0.00000 0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 -0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04260 A41 2.15818 0.00000 0.00000 -0.00000 0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 -0.00000 -0.00000 0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 -0.00000 0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 -0.00000 0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 -0.00000 0.00000 2.20658 A48 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 -0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 -0.00000 0.00000 2.12195 A53 2.09411 0.00000 -0.00000 0.00000 0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 -0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 -0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 -0.00000 -0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 -0.00000 -0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 -0.00000 -0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 -0.00000 0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 0.00000 -0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.10086 -0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 0.00000 -0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 -0.00000 0.00000 0.00000 0.00000 2.10944 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.914745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709285 2.571364 2 9 0 -3.564331 -1.101369 1.742728 3 9 0 -7.000660 -1.092413 -1.427730 4 8 0 -0.861641 0.273320 -1.259794 5 7 0 -2.120087 2.033936 0.719853 6 7 0 1.546552 -1.026236 0.237136 7 7 0 -1.816548 2.732711 -0.393807 8 7 0 -3.499005 3.732988 0.722348 9 7 0 8.638063 0.955723 -1.671388 10 6 0 -1.551097 -0.214869 -0.139028 11 6 0 -0.886726 -1.567971 0.262913 12 6 0 -1.421547 0.801590 1.018286 13 6 0 -3.028171 -0.455076 -0.473506 14 6 0 -0.802807 -2.519061 -0.932058 15 6 0 0.476092 -1.389263 0.874511 16 6 0 -3.962144 -0.883080 0.470045 17 6 0 -3.505828 -0.255426 -1.770189 18 6 0 2.646857 -0.972238 1.061828 19 6 0 -5.298110 -1.104217 0.181651 20 6 0 -4.838137 -0.464458 -2.111025 21 6 0 -3.125328 2.640829 1.368289 22 6 0 2.399013 -1.310578 2.369016 23 6 0 -5.713735 -0.885732 -1.123060 24 6 0 3.941203 -0.567679 0.495454 25 6 0 -2.673249 3.739744 -0.348570 26 6 0 5.121320 -0.598932 1.252621 27 6 0 4.005402 -0.136982 -0.837284 28 6 0 6.329458 -0.207900 0.701068 29 6 0 5.208883 0.255691 -1.400044 30 6 0 6.380257 0.223348 -0.632134 31 6 0 7.625024 0.627077 -1.205550 32 1 0 -1.531944 -2.012258 1.027369 33 1 0 -0.362449 1.029542 1.164160 34 1 0 -1.834797 0.404890 1.945657 35 1 0 -0.143716 -2.105467 -1.696709 36 1 0 -1.792615 -2.678754 -1.367347 37 1 0 -0.405893 -3.486468 -0.613698 38 1 0 -1.052404 1.228916 -1.322069 39 1 0 -2.797169 0.066021 -2.525146 40 1 0 -5.986652 -1.434891 0.949982 41 1 0 -5.197088 -0.306523 -3.121708 42 1 0 -3.540210 2.262369 2.292237 43 1 0 3.081813 -1.342849 3.205991 44 1 0 -2.693186 4.502173 -1.115182 45 1 0 5.103101 -0.938058 2.283132 46 1 0 3.092999 -0.114373 -1.422586 47 1 0 7.237091 -0.236683 1.294410 48 1 0 5.248618 0.589037 -2.431660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603978 4.267252 6.291342 0.000000 5 N 5.065639 3.600313 6.181113 2.932995 0.000000 6 N 2.560129 5.328562 8.708099 3.119140 4.800199 7 N 5.924186 4.724373 6.524997 2.776758 1.349319 8 N 7.146104 4.941301 6.337896 4.780573 2.188195 9 N 9.347199 12.836910 15.774153 9.533072 11.073319 10 C 3.855039 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361181 2.389481 3.834542 12 C 3.663288 2.955943 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905839 14 C 3.915608 4.097603 6.379216 2.812164 5.019345 15 C 1.747908 4.142668 7.828809 3.018107 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249032 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249733 9.964282 4.387584 5.646042 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946997 3.786420 6.064076 4.199548 1.341379 22 C 1.711330 5.999790 10.139858 5.129216 5.858991 23 C 7.487970 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627160 11.121976 5.182228 6.599848 25 C 7.065188 5.348264 6.575774 4.016011 2.087414 26 C 4.701655 8.713965 12.424581 6.547432 7.723588 27 C 4.970653 8.055269 11.063221 4.902547 6.682752 28 C 6.075740 9.988513 13.527978 7.469166 8.741910 29 C 6.288124 9.417426 12.283773 6.072169 7.833896 30 C 6.762370 10.309689 13.468969 7.269218 8.795564 31 C 8.187134 11.699638 14.728090 8.494207 10.032628 32 H 2.769452 2.339242 6.064692 3.302164 4.100264 33 H 3.273003 3.889418 7.435485 2.587782 2.072561 34 H 3.395226 2.302452 6.348842 3.352500 2.058586 35 H 4.378014 4.953640 6.936592 2.522883 5.184639 36 H 4.785769 3.911481 5.444617 3.097260 5.164600 37 H 3.825239 4.606210 7.062938 3.842025 5.932258 38 H 5.199053 4.597063 6.386038 0.976439 2.440789 39 H 6.456635 4.490666 4.496179 2.321715 3.855016 40 H 6.931660 2.570471 2.607492 5.836679 5.199619 41 H 8.349399 5.192342 2.596162 4.753845 5.450071 42 H 5.850913 3.408413 6.088303 4.873190 2.131038 43 H 2.446998 6.809602 11.099115 6.173011 6.681566 44 H 8.000535 6.350293 7.067631 4.610712 3.128576 45 H 4.433103 8.685798 12.660780 7.042578 7.965616 46 H 4.898828 7.437300 10.140934 3.976932 6.031712 47 H 6.776344 10.845248 14.520877 8.507263 9.645860 48 H 7.111679 9.897023 12.404836 6.229623 8.143561 6 7 8 9 10 6 N 0.000000 7 N 5.083130 0.000000 8 N 6.952934 2.253224 0.000000 9 N 7.606587 10.681236 12.678785 0.000000 10 C 3.224166 2.970455 4.485743 10.370024 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572220 2.424718 3.605066 10.414118 1.545752 13 C 4.664689 3.411211 4.380825 11.812125 1.533402 14 C 3.019110 5.375732 7.006758 10.087158 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515476 4.292292 4.646100 12.912481 2.575000 17 C 5.490906 3.698250 4.703215 12.204538 2.546233 18 C 1.376119 5.980594 7.747646 6.861637 4.431533 19 C 6.845331 5.212910 5.189189 14.208942 3.864438 20 C 6.825958 4.722364 5.238304 13.557956 3.841314 21 C 6.045935 2.196891 1.322757 12.266075 3.592384 22 C 2.313537 6.461604 7.933202 7.770890 4.805646 23 C 7.387938 5.367774 5.444551 14.479839 4.329657 24 C 2.451807 6.695899 8.596738 5.392259 5.540073 25 C 6.392522 1.322913 1.352326 11.723754 4.116078 26 C 3.740690 7.870488 9.662128 4.830555 6.826810 27 C 2.826852 6.505913 8.586340 4.832317 5.600741 28 C 4.874535 8.729453 10.589132 3.508878 7.925210 29 C 4.211456 7.516969 9.613712 3.510406 6.892671 30 C 5.067721 8.575623 10.571282 2.591161 7.958741 31 C 6.462399 9.707518 11.709290 1.162439 9.276181 32 H 3.327739 4.961398 6.080314 10.932577 2.142769 33 H 2.954637 2.728085 4.164349 9.436896 2.158644 34 H 4.049776 3.300329 3.916926 11.093567 2.193285 35 H 2.785947 5.282413 7.155233 9.300064 2.825146 36 H 4.056503 5.498391 6.956223 11.049928 2.763662 37 H 3.254029 6.380947 7.966989 10.131383 3.498595 38 H 3.777751 1.925353 4.054118 9.700609 1.932044 39 H 5.262237 3.551824 4.948276 11.501523 2.706502 40 H 7.577882 6.046853 5.739963 15.048884 4.727424 41 H 7.568124 5.301550 5.829057 13.968110 4.711478 42 H 6.396367 3.225999 2.151504 12.873539 4.000542 43 H 3.357286 7.318653 8.674086 7.742362 5.824547 44 H 7.097002 2.102349 2.148838 11.886289 4.950528 45 H 4.104013 8.277807 9.912161 5.632104 7.118161 46 H 2.444928 5.767836 7.928269 5.652853 4.819258 47 H 5.841529 9.676557 11.460772 3.490059 8.904351 48 H 4.841164 7.659292 9.815961 3.492966 7.220703 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824100 4.485282 17 C 3.565947 3.638283 1.396210 3.623925 4.912812 18 C 3.671426 4.438499 5.901749 4.274158 2.218382 19 C 4.436438 4.399977 2.450151 4.842507 5.822603 20 C 4.739934 4.802973 2.440806 4.679236 6.165202 21 C 4.893587 2.531437 3.603648 6.108205 5.427309 22 C 3.911266 4.569727 6.185963 4.754910 2.436670 23 C 5.068174 5.084810 2.796362 5.178944 6.523633 24 C 4.935945 5.559437 7.037310 5.324595 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165644 6.695183 8.331531 6.599621 4.727127 27 C 5.214506 5.811697 7.050153 5.366764 4.117582 28 C 7.356295 7.822900 9.434295 7.673185 5.973909 29 C 6.576292 7.078766 8.319418 6.637671 5.502616 30 C 7.537836 7.995398 9.434190 7.694619 6.303147 31 C 8.912042 9.317528 10.733009 9.000073 7.713592 32 H 1.094573 2.816028 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576367 34 H 2.760914 1.090029 2.831260 4.230335 3.115533 35 H 2.163581 4.177922 3.541200 1.090941 2.740125 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776472 3.743812 39 H 3.754064 3.871603 2.129349 3.632913 4.938599 40 H 5.147720 5.083965 3.426217 5.620475 6.463345 41 H 5.623712 5.711583 3.426258 5.385127 7.023323 42 H 5.082386 2.871509 3.911014 6.383693 5.610263 43 H 4.945876 5.446551 7.187402 5.796309 3.496818 44 H 6.481442 4.456799 5.009818 7.273568 6.979414 45 H 6.352645 6.870025 8.599413 6.907732 4.857676 46 H 4.559832 5.213250 6.203673 4.604395 3.708127 47 H 8.296548 8.725037 10.418677 8.649067 6.871380 48 H 7.039591 7.512550 8.569117 6.966263 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810997 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287554 6.816619 4.489372 4.968113 22 C 6.652306 7.287902 1.372822 8.004552 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909679 7.790309 1.469619 9.260197 9.158668 25 C 4.868458 4.321524 7.245379 5.534888 5.046612 26 C 9.121540 9.147845 2.509726 10.486506 10.512991 27 C 8.108487 7.569869 2.479903 9.408990 8.940796 28 C 10.316313 10.141115 3.778347 11.673624 11.519065 29 C 9.428774 8.737530 3.759335 10.712049 10.097857 30 C 10.459648 9.962885 4.270504 11.781720 11.336338 31 C 11.804688 11.180049 5.699206 13.112173 12.543592 32 H 2.737066 3.848248 4.306414 3.965323 4.814158 33 H 4.134940 4.488026 3.615732 5.466169 5.743749 34 H 2.891696 4.127454 4.771043 4.169371 5.121765 35 H 4.557351 3.838209 4.084242 5.576604 4.990206 36 H 3.362635 2.994980 5.340599 4.143314 3.838147 37 H 4.538618 4.624576 4.295117 5.499226 5.569499 38 H 4.017311 2.902304 4.920628 5.072543 4.221580 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646619 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659544 4.779517 7.089174 4.344961 5.339374 43 H 7.570609 8.327177 2.219003 8.912165 9.579553 44 H 5.755358 4.870746 7.951390 6.316566 5.500903 45 H 9.244944 9.539867 2.743335 10.612682 10.879390 46 H 7.344931 6.609482 2.665950 8.600237 7.968653 47 H 11.248123 11.171501 4.654609 12.614361 12.548307 48 H 9.768580 8.819920 4.627223 10.996816 10.146688 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034214 8.842611 0.000000 24 C 7.809752 2.537811 9.794824 0.000000 25 C 2.087964 7.656296 5.589223 7.938340 0.000000 26 C 8.860961 3.027166 11.096149 1.402481 9.063290 27 C 7.964175 3.773350 9.752123 1.402074 7.737714 28 C 9.897141 4.409801 12.199401 2.423938 9.886069 29 C 9.100089 4.955237 10.985588 2.424430 8.681718 30 C 10.010097 5.216333 12.154657 2.801100 9.716554 31 C 11.236098 6.621420 13.424525 4.229821 10.792476 32 H 4.930144 4.212457 4.835368 5.685515 6.023397 33 H 3.204905 3.814907 6.126656 4.638934 3.869540 34 H 2.645420 4.587724 5.111642 6.034166 4.133731 35 H 6.388392 4.860807 5.730788 4.884357 6.510185 36 H 6.128442 5.779452 4.318539 6.387749 6.558242 37 H 6.990521 4.636657 5.932660 5.352271 7.578215 38 H 3.678116 5.655565 5.122435 5.609569 3.143103 39 H 4.679334 7.269673 3.373134 7.411563 4.271894 40 H 4.997364 8.505791 2.161842 9.976019 6.280264 41 H 5.756661 9.426395 2.144062 9.831604 5.516550 42 H 1.081221 6.931538 5.128256 8.198119 3.147717 43 H 7.601016 1.080641 9.813832 2.947278 8.460992 44 H 3.133524 8.476921 6.176836 8.503685 1.081383 45 H 9.019557 2.730977 11.340583 2.164020 9.448773 46 H 7.351715 4.035935 8.845523 2.145650 7.018358 47 H 10.754779 5.070999 13.190501 3.407457 10.803990 48 H 9.421912 5.897056 11.138247 3.408125 8.776229 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136431 8.072411 7.514963 8.387777 33 H 5.721143 4.944156 6.821095 6.181725 7.024294 34 H 7.062260 6.492018 8.281278 7.799320 8.611914 35 H 6.220032 4.672122 7.159056 5.857764 7.008490 36 H 7.680650 6.352839 8.737936 7.591641 8.703940 37 H 6.509308 5.543336 7.605430 6.793218 7.734010 38 H 6.934330 5.261377 7.787773 6.336952 7.532040 39 H 8.798645 7.011780 9.683946 8.086946 9.371947 40 H 11.143494 10.233280 12.379580 11.563766 12.577491 41 H 11.211146 9.483309 12.144324 10.562407 11.853846 42 H 9.180956 8.513933 10.297786 9.705994 10.541595 43 H 2.920386 4.319167 4.255578 5.319333 5.297538 44 H 9.627786 8.152917 10.338841 8.975324 10.043358 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341296 3.261745 0.000000 34 H 9.973348 2.603378 1.780094 0.000000 35 H 8.249931 3.058834 4.249788 4.735871 0.000000 36 H 9.982315 2.499366 4.712257 4.526216 1.776515 37 H 9.042520 2.476770 4.853558 4.871831 1.774490 38 H 8.699054 4.031753 2.587880 3.459652 3.476231 39 H 10.520372 4.305856 4.524070 4.585746 3.527390 40 H 13.934695 4.492634 6.144181 4.649092 6.449383 41 H 12.998070 5.792897 6.597535 6.122850 5.550080 42 H 11.814023 4.889321 3.590346 2.545345 6.820987 43 H 6.631972 5.145994 4.654058 5.368062 5.917947 44 H 11.022249 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837738 5.915724 7.074732 6.688129 46 H 4.597401 5.567257 4.465414 5.991483 3.809978 47 H 2.673269 8.950975 7.705407 9.117834 8.180187 48 H 2.674341 8.044105 6.678925 8.328840 6.072707 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977417 4.811924 0.000000 39 H 3.143790 4.689564 2.417421 0.000000 40 H 4.950470 6.148083 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392288 7.163626 4.507817 5.346329 4.632112 43 H 6.816165 5.599038 6.648989 8.330262 9.345325 44 H 7.241569 8.324757 3.667312 4.655991 7.096516 45 H 7.994180 6.725700 7.455434 9.302794 11.180642 46 H 5.518001 4.926213 4.358773 5.995187 9.476967 47 H 9.725444 8.521572 8.815309 10.740904 13.282383 48 H 7.835189 7.203348 6.429892 8.063310 11.906429 41 42 43 44 45 41 H 0.000000 42 H 6.217335 0.000000 43 H 10.471578 7.594981 0.000000 44 H 5.780936 4.164694 9.283718 0.000000 45 H 11.649250 9.216813 2.258567 10.095877 0.000000 46 H 8.464602 7.965443 4.788842 7.408571 4.295500 47 H 13.195294 11.108157 4.705750 11.263804 2.454264 48 H 10.506710 10.117250 6.341161 8.950865 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7323165524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3142. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3493. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3305 2878. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000606 -0.000002266 -0.000001705 2 9 0.000000327 -0.000001748 -0.000000327 3 9 -0.000000242 0.000000972 0.000000229 4 8 -0.000000223 0.000001115 0.000000481 5 7 -0.000000058 -0.000000617 0.000002257 6 7 -0.000000013 -0.000000166 -0.000001285 7 7 -0.000000206 0.000000207 0.000002972 8 7 -0.000000183 -0.000000785 0.000004146 9 7 -0.000000317 0.000001853 -0.000000480 10 6 -0.000000088 0.000000041 0.000000165 11 6 0.000000107 -0.000000289 -0.000001207 12 6 0.000000125 -0.000000961 0.000001054 13 6 -0.000000123 0.000000260 0.000000144 14 6 -0.000000062 0.000000785 -0.000002067 15 6 0.000000069 -0.000000838 -0.000001124 16 6 0.000000166 -0.000000572 -0.000000180 17 6 -0.000000206 0.000001434 0.000000546 18 6 0.000000290 -0.000000914 -0.000001010 19 6 0.000000104 -0.000000411 -0.000000009 20 6 -0.000000322 0.000001701 0.000000432 21 6 0.000000261 -0.000001583 0.000002997 22 6 0.000000356 -0.000002096 -0.000001405 23 6 -0.000000121 0.000000758 0.000000258 24 6 0.000000150 -0.000000293 -0.000001084 25 6 -0.000000057 0.000000155 0.000003764 26 6 0.000000397 -0.000000929 -0.000001255 27 6 -0.000000101 0.000000967 -0.000000855 28 6 0.000000117 -0.000000340 -0.000001331 29 6 -0.000000039 0.000001486 -0.000000474 30 6 -0.000000044 0.000000836 -0.000000787 31 6 -0.000000456 0.000001323 -0.000000514 32 1 0.000000286 -0.000001005 -0.000001505 33 1 0.000000135 -0.000001093 0.000001077 34 1 0.000000323 -0.000001844 0.000000728 35 1 -0.000000190 0.000001512 -0.000001813 36 1 -0.000000096 0.000001148 -0.000002045 37 1 0.000000046 0.000000520 -0.000003017 38 1 -0.000000258 0.000001124 0.000001349 39 1 -0.000000440 0.000002153 0.000000601 40 1 0.000000212 -0.000001132 -0.000000233 41 1 -0.000000513 0.000002596 0.000000648 42 1 0.000000279 -0.000002211 0.000002682 43 1 0.000000575 -0.000002785 -0.000001686 44 1 -0.000000391 0.000000922 0.000004589 45 1 0.000000395 -0.000001883 -0.000001614 46 1 -0.000000285 0.000001403 -0.000000546 47 1 0.000000175 -0.000000904 -0.000001334 48 1 -0.000000462 0.000002394 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004589 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000041 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 49 DE= -9.55D-12 DEPred=-1.91D-12 R= 4.99D+00 Trust test= 4.99D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00110 0.00171 0.00279 0.00367 0.00539 Eigenvalues --- 0.00565 0.00978 0.01233 0.01471 0.01560 Eigenvalues --- 0.01821 0.01910 0.01964 0.02067 0.02080 Eigenvalues --- 0.02136 0.02143 0.02154 0.02175 0.02193 Eigenvalues --- 0.02195 0.02207 0.02212 0.02235 0.02245 Eigenvalues --- 0.02257 0.02270 0.02278 0.02296 0.02456 Eigenvalues --- 0.02518 0.02550 0.02839 0.02921 0.03877 Eigenvalues --- 0.04784 0.04935 0.05510 0.05615 0.05693 Eigenvalues --- 0.05759 0.05835 0.06329 0.06620 0.06795 Eigenvalues --- 0.07387 0.08074 0.08479 0.09317 0.12220 Eigenvalues --- 0.13752 0.14639 0.15767 0.15972 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16015 Eigenvalues --- 0.16038 0.16092 0.16171 0.16933 0.17255 Eigenvalues --- 0.17597 0.18874 0.20121 0.21984 0.22375 Eigenvalues --- 0.22723 0.23136 0.23437 0.23810 0.24173 Eigenvalues --- 0.24441 0.24712 0.24920 0.25014 0.25018 Eigenvalues --- 0.25182 0.25743 0.25864 0.26536 0.27353 Eigenvalues --- 0.28705 0.28934 0.29682 0.30471 0.31372 Eigenvalues --- 0.32349 0.32949 0.34285 0.34449 0.34479 Eigenvalues --- 0.34530 0.34672 0.34805 0.35097 0.35225 Eigenvalues --- 0.35402 0.35412 0.35452 0.35495 0.35537 Eigenvalues --- 0.35601 0.35649 0.35849 0.36023 0.36106 Eigenvalues --- 0.36548 0.41470 0.42069 0.42486 0.42687 Eigenvalues --- 0.43054 0.44733 0.45258 0.45805 0.46373 Eigenvalues --- 0.46706 0.46852 0.47588 0.47741 0.47888 Eigenvalues --- 0.48581 0.48836 0.50271 0.50532 0.52454 Eigenvalues --- 0.53563 0.54270 0.56384 0.57475 0.61396 Eigenvalues --- 0.64756 0.66895 1.26770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.36506097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09955483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 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-0.00000 3.13734 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.578510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.709256 2.571375 2 9 0 -3.564337 -1.101372 1.742725 3 9 0 -7.000650 -1.092430 -1.427749 4 8 0 -0.861638 0.273331 -1.259783 5 7 0 -2.120102 2.033940 0.719859 6 7 0 1.546555 -1.026230 0.237140 7 7 0 -1.816559 2.732718 -0.393798 8 7 0 -3.499033 3.732981 0.722345 9 7 0 8.638071 0.955691 -1.671405 10 6 0 -1.551098 -0.214862 -0.139021 11 6 0 -0.886723 -1.567962 0.262922 12 6 0 -1.421557 0.801598 1.018294 13 6 0 -3.028169 -0.455074 -0.473506 14 6 0 -0.802801 -2.519053 -0.932048 15 6 0 0.476094 -1.389249 0.874520 16 6 0 -3.962145 -0.883084 0.470040 17 6 0 -3.505821 -0.255425 -1.770191 18 6 0 2.646861 -0.972228 1.061831 19 6 0 -5.298108 -1.104227 0.181639 20 6 0 -4.838127 -0.464463 -2.111033 21 6 0 -3.125353 2.640824 1.368287 22 6 0 2.399017 -1.310555 2.369023 23 6 0 -5.713727 -0.885743 -1.123073 24 6 0 3.941208 -0.567678 0.495453 25 6 0 -2.673268 3.739744 -0.348567 26 6 0 5.121330 -0.598958 1.252610 27 6 0 4.005402 -0.136964 -0.837280 28 6 0 6.329469 -0.207934 0.701053 29 6 0 5.208884 0.255701 -1.400043 30 6 0 6.380263 0.223332 -0.632143 31 6 0 7.625031 0.627052 -1.205563 32 1 0 -1.531939 -2.012250 1.027379 33 1 0 -0.362461 1.029555 1.164173 34 1 0 -1.834809 0.404895 1.945663 35 1 0 -0.143714 -2.105457 -1.696700 36 1 0 -1.792609 -2.678751 -1.367335 37 1 0 -0.405882 -3.486458 -0.613687 38 1 0 -1.052405 1.228926 -1.322059 39 1 0 -2.797160 0.066025 -2.525144 40 1 0 -5.986652 -1.434905 0.949967 41 1 0 -5.197074 -0.306530 -3.121718 42 1 0 -3.540240 2.262359 2.292231 43 1 0 3.081817 -1.342818 3.205998 44 1 0 -2.693204 4.502175 -1.115178 45 1 0 5.103115 -0.938101 2.283116 46 1 0 3.092995 -0.114335 -1.422575 47 1 0 7.237107 -0.236739 1.294387 48 1 0 5.248615 0.589061 -2.431655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432257 0.000000 3 F 8.740797 4.675493 0.000000 4 O 4.603971 4.267252 6.291342 0.000000 5 N 5.065633 3.600312 6.181113 2.932995 0.000000 6 N 2.560129 5.328569 8.708097 3.119139 4.800212 7 N 5.924177 4.724373 6.524999 2.776759 1.349319 8 N 7.146099 4.941296 6.337888 4.780571 2.188195 9 N 9.347199 12.836922 15.774149 9.533075 11.073349 10 C 3.855035 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361180 2.389480 3.834542 12 C 3.663282 2.955943 6.379401 2.404623 1.447652 13 C 5.009704 2.369991 4.134902 2.417160 2.905839 14 C 3.915612 4.097598 6.379209 2.812166 5.019345 15 C 1.747908 4.142673 7.828810 3.018103 4.299114 16 C 5.222587 1.351158 3.588586 3.733996 3.458982 17 C 6.249031 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249742 9.964283 4.387582 5.646054 19 C 6.528534 2.333015 2.342845 4.863911 4.498610 20 C 7.393884 4.108485 2.353237 4.132969 4.652272 21 C 5.946993 3.786416 6.064070 4.199546 1.341379 22 C 1.711330 5.999800 10.139862 5.129210 5.858995 23 C 7.487974 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627170 11.121976 5.182227 6.599868 25 C 7.065180 5.348263 6.575773 4.016011 2.087414 26 C 4.701655 8.713980 12.424583 6.547436 7.723621 27 C 4.970652 8.055275 11.063216 4.902543 6.682762 28 C 6.075740 9.988529 13.527979 7.469170 8.741945 29 C 6.288123 9.417433 12.283768 6.072168 7.833911 30 C 6.762370 10.309700 13.468967 7.269220 8.795591 31 C 8.187133 11.699649 14.728086 8.494210 10.032657 32 H 2.769454 2.339243 6.064695 3.302164 4.100263 33 H 3.272994 3.889419 7.435485 2.587781 2.072561 34 H 3.395224 2.302453 6.348844 3.352500 2.058586 35 H 4.378018 4.953635 6.936580 2.522884 5.184639 36 H 4.785772 3.911473 5.444608 3.097267 5.164600 37 H 3.825245 4.606208 7.062934 3.842026 5.932258 38 H 5.199044 4.597063 6.386038 0.976439 2.440790 39 H 6.456632 4.490666 4.496179 2.321715 3.855015 40 H 6.931667 2.570470 2.607492 5.836679 5.199619 41 H 8.349400 5.192342 2.596162 4.753845 5.450071 42 H 5.850912 3.408405 6.088293 4.873187 2.131038 43 H 2.446998 6.809613 11.099120 6.173003 6.681567 44 H 8.000526 6.350292 7.067630 4.610712 3.128576 45 H 4.433103 8.685816 12.660785 7.042583 7.965655 46 H 4.898827 7.437301 10.140926 3.976922 6.031707 47 H 6.776344 10.845265 14.520880 8.507268 9.645902 48 H 7.111678 9.897027 12.404827 6.229620 8.143569 6 7 8 9 10 6 N 0.000000 7 N 5.083140 0.000000 8 N 6.952947 2.253224 0.000000 9 N 7.606586 10.681264 12.678828 0.000000 10 C 3.224170 2.970456 4.485740 10.370032 0.000000 11 C 2.492986 4.448789 5.927498 10.041521 1.560074 12 C 3.572233 2.424718 3.605066 10.414142 1.545752 13 C 4.664690 3.411213 4.380820 11.812128 1.533402 14 C 3.019105 5.375734 7.006755 10.087148 2.549144 15 C 1.297660 4.884210 6.485525 8.865571 2.552638 16 C 5.515479 4.292293 4.646094 12.912487 2.575000 17 C 5.490904 3.698252 4.703208 12.204535 2.546233 18 C 1.376119 5.980602 7.747661 6.861636 4.431536 19 C 6.845332 5.212912 5.189182 14.208945 3.864437 20 C 6.825955 4.722366 5.238296 13.557951 3.841314 21 C 6.045950 2.196891 1.322757 12.266114 3.592381 22 C 2.313537 6.461603 7.933208 7.770890 4.805646 23 C 7.387937 5.367777 5.444544 14.479837 4.329656 24 C 2.451807 6.695914 8.596763 5.392258 5.540078 25 C 6.392533 1.322913 1.352326 11.723790 4.116077 26 C 3.740690 7.870517 9.662171 4.830555 6.826820 27 C 2.826853 6.505919 8.586352 4.832317 5.600743 28 C 4.874535 8.729485 10.589179 3.508878 7.925219 29 C 4.211457 7.516980 9.613731 3.510406 6.892674 30 C 5.067721 8.575647 10.571318 2.591160 7.958748 31 C 6.462399 9.707544 11.709330 1.162439 9.276188 32 H 3.327738 4.961398 6.080311 10.932576 2.142769 33 H 2.954654 2.728084 4.164350 9.436924 2.158644 34 H 4.049789 3.300329 3.916926 11.093592 2.193285 35 H 2.785943 5.282415 7.155230 9.300054 2.825145 36 H 4.056499 5.498395 6.956217 11.049919 2.763663 37 H 3.254019 6.380949 7.966986 10.131365 3.498595 38 H 3.777754 1.925355 4.054117 9.700620 1.932045 39 H 5.262233 3.551826 4.948270 11.501517 2.706502 40 H 7.577885 6.046855 5.739957 15.048889 4.727424 41 H 7.568119 5.301552 5.829049 13.968101 4.711478 42 H 6.396383 3.225999 2.151504 12.873580 4.000538 43 H 3.357286 7.318648 8.674091 7.742361 5.824546 44 H 7.097012 2.102349 2.148838 11.886326 4.950527 45 H 4.104010 8.277842 9.912213 5.632104 7.118172 46 H 2.444931 5.767826 7.928263 5.652852 4.819255 47 H 5.841528 9.676596 11.460829 3.490059 8.904363 48 H 4.841165 7.659296 9.815972 3.492966 7.220704 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394913 3.824094 4.485284 17 C 3.565947 3.638283 1.396210 3.623922 4.912810 18 C 3.671426 4.438511 5.901752 4.274154 2.218382 19 C 4.436437 4.399978 2.450151 4.842501 5.822605 20 C 4.739934 4.802973 2.440806 4.679231 6.165201 21 C 4.893585 2.531436 3.603642 6.108201 5.427313 22 C 3.911266 4.569731 6.185965 4.754910 2.436670 23 C 5.068173 5.084811 2.796362 5.178937 6.523633 24 C 4.935945 5.559454 7.037313 5.324589 3.581297 25 C 5.633596 3.473874 4.211659 6.558326 6.141743 26 C 6.165643 6.695210 8.331537 6.599608 4.727127 27 C 5.214507 5.811707 7.050152 5.366763 4.117583 28 C 7.356293 7.822928 9.434302 7.673172 5.973909 29 C 6.576292 7.078779 8.319418 6.637668 5.502617 30 C 7.537835 7.995420 9.434193 7.694611 6.303147 31 C 8.912041 9.317551 10.733013 9.000063 7.713592 32 H 1.094573 2.816026 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144956 2.576371 34 H 2.760915 1.090029 2.831261 4.230335 3.115538 35 H 2.163581 4.177924 3.541193 1.090941 2.740126 36 H 2.170765 4.235769 2.696345 1.093023 3.440312 37 H 2.163395 4.699189 4.010651 1.093055 2.718626 38 H 3.219037 2.407517 2.731216 3.776474 3.743810 39 H 3.754064 3.871603 2.129349 3.632912 4.938596 40 H 5.147719 5.083965 3.426217 5.620468 6.463348 41 H 5.623711 5.711583 3.426257 5.385123 7.023321 42 H 5.082383 2.871508 3.911006 6.383687 5.610267 43 H 4.945876 5.446553 7.187403 5.796310 3.496818 44 H 6.481442 4.456799 5.009816 7.273568 6.979414 45 H 6.352642 6.870056 8.599422 6.907715 4.857674 46 H 4.559834 5.213248 6.203667 4.604402 3.708129 47 H 8.296546 8.725069 10.418685 8.649051 6.871379 48 H 7.039592 7.512558 8.569114 6.966264 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810995 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391011 8.145547 2.424299 0.000000 21 C 3.731621 4.287548 6.816635 4.489366 4.968106 22 C 6.652311 7.287901 1.372822 8.004558 8.553539 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909685 7.790307 1.469619 9.260201 9.158665 25 C 4.868456 4.321521 7.245390 5.534886 5.046609 26 C 9.121550 9.147846 2.509726 10.486514 10.512991 27 C 8.108488 7.569863 2.479904 9.408989 8.940789 28 C 10.316322 10.141116 3.778347 11.673631 11.519064 29 C 9.428776 8.737525 3.759335 10.712049 10.097850 30 C 10.459654 9.962882 4.270504 11.781723 11.336334 31 C 11.804694 11.180046 5.699206 13.112176 12.543587 32 H 2.737068 3.848251 4.306414 3.965325 4.814162 33 H 4.134940 4.488026 3.615747 5.466169 5.743749 34 H 2.891697 4.127455 4.771058 4.169373 5.121767 35 H 4.557343 3.838200 4.084240 5.576594 4.990195 36 H 3.362626 2.994978 5.340596 4.143304 3.838143 37 H 4.538615 4.624575 4.295109 5.499222 5.569496 38 H 4.017311 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601646 3.866640 2.149058 40 H 2.152548 3.865870 8.646625 1.083406 3.410365 41 H 3.841639 2.165542 8.914738 3.399809 1.084098 42 H 3.659535 4.779509 7.089193 4.344951 5.339365 43 H 7.570616 8.327176 2.219003 8.912172 9.579553 44 H 5.755357 4.870744 7.951399 6.316565 5.500901 45 H 9.244956 9.539870 2.743334 10.612692 10.879392 46 H 7.344928 6.609472 2.665951 8.600232 7.968643 47 H 11.248135 11.171503 4.654609 12.614370 12.548307 48 H 9.768579 8.819911 4.627223 10.996813 10.146678 21 22 23 24 25 21 C 0.000000 22 C 6.865386 0.000000 23 C 5.034207 8.842614 0.000000 24 C 7.809777 2.537811 9.794824 0.000000 25 C 2.087964 7.656297 5.589221 7.938360 0.000000 26 C 8.861002 3.027167 11.096152 1.402481 9.063326 27 C 7.964188 3.773349 9.752119 1.402074 7.737722 28 C 9.897185 4.409802 12.199403 2.423938 9.886108 29 C 9.100108 4.955237 10.985584 2.424430 8.681733 30 C 10.010131 5.216333 12.154656 2.801100 9.716584 31 C 11.236135 6.621420 13.424523 4.229820 10.792509 32 H 4.930140 4.212458 4.835371 5.685515 6.023396 33 H 3.204906 3.814910 6.126656 4.638955 3.869540 34 H 2.645420 4.587732 5.111644 6.034185 4.133730 35 H 6.388389 4.860808 5.730777 4.884351 6.510184 36 H 6.128435 5.779452 4.318531 6.387744 6.558242 37 H 6.990517 4.636656 5.932656 5.352258 7.578214 38 H 3.678116 5.655560 5.122436 5.609573 3.143103 39 H 4.679328 7.269669 3.373134 7.411558 4.271891 40 H 4.997358 8.505799 2.161842 9.976025 6.280262 41 H 5.756655 9.426394 2.144062 9.831598 5.516548 42 H 1.081221 6.931550 5.128246 8.198146 3.147717 43 H 7.601022 1.080641 9.813836 2.947278 8.460991 44 H 3.133524 8.476921 6.176834 8.503703 1.081383 45 H 9.019606 2.730979 11.340588 2.164019 9.448816 46 H 7.351712 4.035934 8.845515 2.145651 7.018348 47 H 10.754831 5.071000 13.190505 3.407457 10.804038 48 H 9.421923 5.897055 11.138240 3.408125 8.776235 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717669 2.451706 2.452241 1.428722 32 H 6.805448 6.136432 8.072409 7.514964 8.387776 33 H 5.721175 4.944169 6.821128 6.181742 7.024320 34 H 7.062289 6.492029 8.281307 7.799335 8.611937 35 H 6.220021 4.672122 7.159044 5.857762 7.008482 36 H 7.680639 6.352840 8.737924 7.591639 8.703932 37 H 6.509286 5.543332 7.605407 6.793211 7.733993 38 H 6.934341 5.261376 7.787786 6.336954 7.532049 39 H 8.798643 7.011771 9.683943 8.086938 9.371942 40 H 11.143503 10.233281 12.379590 11.563767 12.577496 41 H 11.211143 9.483299 12.144319 10.562397 11.853838 42 H 9.181000 8.513948 10.297833 9.706016 10.541631 43 H 2.920388 4.319165 4.255579 5.319332 5.297537 44 H 9.627820 8.152923 10.338880 8.975337 10.043387 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158092 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341323 3.261743 0.000000 34 H 9.973372 2.603376 1.780094 0.000000 35 H 8.249922 3.058834 4.249794 4.735872 0.000000 36 H 9.982306 2.499365 4.712259 4.526214 1.776515 37 H 9.042502 2.476771 4.853560 4.871831 1.774490 38 H 8.699064 4.031753 2.587880 3.459652 3.476232 39 H 10.520366 4.305860 4.524070 4.585747 3.527383 40 H 13.934700 4.492636 6.144181 4.649094 6.449373 41 H 12.998061 5.792901 6.597535 6.122851 5.550069 42 H 11.814062 4.889316 3.590349 2.545345 6.820982 43 H 6.631971 5.145995 4.654057 5.368068 5.917949 44 H 11.022282 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837735 5.915760 7.074765 6.688114 46 H 4.597401 5.567259 4.465414 5.991484 3.809986 47 H 2.673269 8.950972 7.705445 9.117868 8.180172 48 H 2.674340 8.044107 6.678936 8.328849 6.072709 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977423 4.811926 0.000000 39 H 3.143794 4.689564 2.417420 0.000000 40 H 4.950458 6.148079 6.050197 4.949954 0.000000 41 H 4.505072 6.273570 4.772282 2.500857 4.298288 42 H 6.392278 7.163621 4.507816 5.346322 4.632102 43 H 6.816166 5.599039 6.648982 8.330258 9.345335 44 H 7.241571 8.324757 3.667312 4.655989 7.096515 45 H 7.994165 6.725671 7.455449 9.302794 11.180654 46 H 5.518008 4.926221 4.358761 5.995174 9.476964 47 H 9.725428 8.521544 8.815326 10.740903 13.282395 48 H 7.835191 7.203347 6.429890 8.063300 11.906428 41 42 43 44 45 41 H 0.000000 42 H 6.217326 0.000000 43 H 10.471576 7.594993 0.000000 44 H 5.780935 4.164694 9.283715 0.000000 45 H 11.649249 9.216866 2.258573 10.095919 0.000000 46 H 8.464589 7.965443 4.788839 7.408559 4.295500 47 H 13.195291 11.108213 4.705752 11.263852 2.454265 48 H 10.506697 10.117263 6.341159 8.950869 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320095840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3033 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000327 -0.000002361 -0.000001526 2 9 0.000000349 -0.000001738 -0.000000332 3 9 -0.000000131 0.000000998 0.000000279 4 8 -0.000000234 0.000001078 0.000000439 5 7 0.000000110 -0.000000920 0.000002313 6 7 0.000000259 -0.000000128 -0.000000929 7 7 -0.000000136 0.000000325 0.000002705 8 7 0.000000115 -0.000000822 0.000003927 9 7 -0.000000284 0.000001876 -0.000000501 10 6 0.000000095 0.000000015 0.000000125 11 6 0.000000072 -0.000000210 -0.000001153 12 6 0.000000144 -0.000001023 0.000001014 13 6 0.000000002 0.000000337 0.000000139 14 6 -0.000000008 0.000000764 -0.000002092 15 6 0.000000385 -0.000000822 -0.000001321 16 6 0.000000019 -0.000000678 0.000000099 17 6 -0.000000348 0.000001452 0.000000322 18 6 0.000000099 -0.000000819 -0.000001546 19 6 0.000000082 -0.000000394 -0.000000038 20 6 -0.000000375 0.000001674 0.000000499 21 6 0.000000003 -0.000001239 0.000002994 22 6 0.000000558 -0.000002044 -0.000001602 23 6 -0.000000177 0.000000774 0.000000107 24 6 0.000000058 -0.000000300 -0.000001104 25 6 -0.000000393 0.000000234 0.000004058 26 6 0.000000025 -0.000000967 -0.000001350 27 6 -0.000000208 0.000000842 -0.000000541 28 6 0.000000125 -0.000000442 -0.000000912 29 6 -0.000000492 0.000001428 -0.000000627 30 6 -0.000000154 0.000000825 -0.000000799 31 6 0.000000021 0.000001465 -0.000000709 32 1 0.000000210 -0.000001014 -0.000001478 33 1 0.000000156 -0.000001082 0.000001074 34 1 0.000000285 -0.000001897 0.000000778 35 1 -0.000000199 0.000001522 -0.000001783 36 1 -0.000000137 0.000001149 -0.000002055 37 1 0.000000035 0.000000531 -0.000003002 38 1 -0.000000274 0.000001136 0.000001408 39 1 -0.000000397 0.000002153 0.000000610 40 1 0.000000212 -0.000001129 -0.000000237 41 1 -0.000000495 0.000002593 0.000000684 42 1 0.000000269 -0.000002274 0.000002764 43 1 0.000000614 -0.000002786 -0.000001594 44 1 -0.000000348 0.000000830 0.000004621 45 1 0.000000424 -0.000001847 -0.000001616 46 1 -0.000000158 0.000001382 -0.000000502 47 1 0.000000287 -0.000000857 -0.000001318 48 1 -0.000000394 0.000002409 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004621 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000056 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= 2.05D-11 DEPred=-3.58D-12 R=-5.72D+00 Trust test=-5.72D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00097 0.00175 0.00299 0.00361 0.00555 Eigenvalues --- 0.00562 0.00980 0.01233 0.01489 0.01566 Eigenvalues --- 0.01822 0.01919 0.01970 0.02068 0.02081 Eigenvalues --- 0.02136 0.02144 0.02163 0.02176 0.02194 Eigenvalues --- 0.02196 0.02208 0.02212 0.02238 0.02249 Eigenvalues --- 0.02258 0.02271 0.02279 0.02294 0.02461 Eigenvalues --- 0.02518 0.02553 0.02834 0.02914 0.03889 Eigenvalues --- 0.04815 0.04938 0.05515 0.05617 0.05689 Eigenvalues --- 0.05763 0.05838 0.06362 0.06613 0.06810 Eigenvalues --- 0.07453 0.08135 0.08491 0.09338 0.12353 Eigenvalues --- 0.13962 0.14698 0.15740 0.15971 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16015 Eigenvalues --- 0.16038 0.16072 0.16174 0.16930 0.17257 Eigenvalues --- 0.17617 0.18899 0.20126 0.21991 0.22364 Eigenvalues --- 0.22724 0.23141 0.23393 0.23894 0.24160 Eigenvalues --- 0.24405 0.24702 0.24926 0.25010 0.25032 Eigenvalues --- 0.25169 0.25747 0.25872 0.26514 0.27344 Eigenvalues --- 0.28657 0.28948 0.29711 0.30483 0.31472 Eigenvalues --- 0.32400 0.33028 0.34222 0.34451 0.34481 Eigenvalues --- 0.34509 0.34701 0.34826 0.35089 0.35255 Eigenvalues --- 0.35403 0.35414 0.35455 0.35492 0.35544 Eigenvalues --- 0.35610 0.35653 0.35823 0.36020 0.36064 Eigenvalues --- 0.36437 0.41480 0.41974 0.42568 0.42744 Eigenvalues --- 0.43065 0.44742 0.45009 0.45774 0.46379 Eigenvalues --- 0.46708 0.46935 0.47578 0.47741 0.47813 Eigenvalues --- 0.48646 0.48801 0.50011 0.50539 0.52529 Eigenvalues --- 0.53577 0.54255 0.56522 0.57475 0.61445 Eigenvalues --- 0.64653 0.66870 1.26861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.32930761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.71754613D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 -0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10992 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 0.00000 0.00000 -0.00000 -0.00000 2.08240 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-0.00000 -0.00000 2.10757 A59 2.25335 0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 -0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 -0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 -0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.12440 0.00000 0.00000 0.00001 0.00001 3.12441 D3 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00001 0.00001 3.13334 D5 -2.80376 0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 -0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10328 0.00000 0.00000 0.00000 0.00000 3.10328 D9 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98961 0.00000 0.00000 -0.00000 -0.00000 -0.98961 D11 1.09528 0.00000 0.00000 -0.00000 -0.00000 1.09527 D12 -3.12681 0.00000 0.00000 -0.00000 -0.00000 -3.12681 D13 2.10344 0.00000 0.00000 -0.00000 -0.00000 2.10344 D14 -2.09486 0.00000 0.00000 -0.00000 -0.00000 -2.09486 D15 -0.03376 0.00000 0.00000 -0.00000 -0.00000 -0.03376 D16 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D17 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D18 -3.10327 -0.00000 0.00000 0.00000 0.00000 -3.10327 D19 0.04557 -0.00000 0.00000 0.00000 0.00000 0.04557 D20 -0.00668 -0.00000 0.00000 -0.00000 -0.00000 -0.00668 D21 -3.12327 -0.00000 0.00000 -0.00001 -0.00001 -3.12327 D22 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D23 -3.13440 0.00000 0.00000 -0.00000 -0.00000 -3.13440 D24 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00463 D25 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D26 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D27 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D30 -0.91556 -0.00000 0.00000 0.00000 0.00000 -0.91556 D31 1.25025 0.00000 0.00000 0.00000 0.00000 1.25025 D32 -2.98394 -0.00000 0.00000 -0.00000 -0.00000 -2.98394 D33 -2.98616 0.00000 0.00000 0.00000 0.00000 -2.98616 D34 -0.82035 0.00000 0.00000 0.00000 0.00000 -0.82035 D35 1.22865 -0.00000 0.00000 0.00000 0.00000 1.22865 D36 1.18096 0.00000 0.00000 0.00000 0.00000 1.18096 D37 -2.93641 0.00000 0.00000 0.00000 0.00000 -2.93641 D38 -0.88741 0.00000 0.00000 0.00000 0.00000 -0.88741 D39 1.16969 -0.00000 0.00000 -0.00000 -0.00000 1.16969 D40 -0.91474 -0.00000 0.00000 0.00000 0.00000 -0.91474 D41 -3.01566 0.00000 0.00000 0.00000 0.00000 -3.01566 D42 -3.06226 -0.00000 0.00000 -0.00000 -0.00000 -3.06226 D43 1.13650 -0.00000 0.00000 0.00000 0.00000 1.13650 D44 -0.96442 -0.00000 0.00000 0.00000 0.00000 -0.96442 D45 -0.95673 0.00000 0.00000 0.00000 0.00000 -0.95673 D46 -3.04116 0.00000 0.00000 0.00000 0.00000 -3.04116 D47 1.14110 0.00000 0.00000 0.00000 0.00000 1.14110 D48 -3.09023 0.00000 0.00000 -0.00000 -0.00000 -3.09023 D49 0.05674 0.00000 0.00000 -0.00000 -0.00000 0.05674 D50 1.13269 -0.00000 0.00000 -0.00000 -0.00000 1.13269 D51 -2.00352 -0.00000 0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 0.00000 0.00000 -0.00000 -0.00000 -0.97995 D53 2.16703 0.00000 0.00000 -0.00000 -0.00000 2.16702 D54 1.12570 -0.00000 0.00000 -0.00000 -0.00000 1.12569 D55 -0.97618 -0.00000 0.00000 -0.00000 -0.00000 -0.97619 D56 -3.06617 -0.00000 0.00000 -0.00001 -0.00001 -3.06617 D57 -1.06771 0.00000 0.00000 -0.00000 -0.00000 -1.06771 D58 3.11360 0.00000 0.00000 -0.00000 -0.00000 3.11360 D59 1.02361 0.00000 0.00000 -0.00000 -0.00000 1.02361 D60 -3.11752 -0.00000 0.00000 -0.00000 -0.00000 -3.11752 D61 1.06379 -0.00000 0.00000 -0.00000 -0.00000 1.06378 D62 -1.02620 -0.00000 0.00000 -0.00000 -0.00000 -1.02620 D63 1.92719 -0.00000 0.00000 -0.00002 -0.00002 1.92717 D64 -1.24111 -0.00000 0.00000 -0.00001 -0.00001 -1.24113 D65 -2.17870 -0.00000 0.00000 -0.00002 -0.00002 -2.17872 D66 0.93618 0.00000 0.00000 -0.00001 -0.00001 0.93617 D67 -0.11111 -0.00000 0.00000 -0.00002 -0.00002 -0.11113 D68 3.00377 0.00000 0.00000 -0.00001 -0.00001 3.00376 D69 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D70 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D71 3.13620 0.00000 0.00000 0.00000 0.00000 3.13621 D72 -0.00475 -0.00000 0.00000 0.00000 0.00000 -0.00475 D73 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D74 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D75 0.00382 0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12921 -0.00000 0.00000 -0.00000 -0.00000 -3.12921 D77 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D78 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D86 -3.13558 0.00000 0.00000 -0.00001 -0.00001 -3.13559 D87 3.13901 -0.00000 0.00000 0.00000 0.00000 3.13902 D88 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D89 -3.04731 -0.00000 0.00000 -0.00007 -0.00007 -3.04738 D90 0.09486 -0.00000 0.00000 -0.00007 -0.00007 0.09479 D91 0.09878 -0.00000 0.00000 -0.00008 -0.00008 0.09870 D92 -3.04224 -0.00000 0.00000 -0.00008 -0.00008 -3.04231 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13667 0.00000 0.00000 -0.00000 -0.00000 -3.13667 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01224 D103 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 0.00000 -0.00001 -0.00001 -3.12993 D105 3.13753 -0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 0.00001 0.00001 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13734 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.576578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709251 2.571367 2 9 0 -3.564337 -1.101393 1.742716 3 9 0 -7.000649 -1.092423 -1.427759 4 8 0 -0.861640 0.273349 -1.259776 5 7 0 -2.120109 2.033935 0.719882 6 7 0 1.546558 -1.026233 0.237132 7 7 0 -1.816567 2.732725 -0.393768 8 7 0 -3.499045 3.732972 0.722382 9 7 0 8.638083 0.955658 -1.671414 10 6 0 -1.551099 -0.214857 -0.139020 11 6 0 -0.886721 -1.567960 0.262909 12 6 0 -1.421561 0.801591 1.018305 13 6 0 -3.028169 -0.455069 -0.473508 14 6 0 -0.802797 -2.519038 -0.932071 15 6 0 0.476096 -1.389250 0.874509 16 6 0 -3.962145 -0.883091 0.470033 17 6 0 -3.505822 -0.255407 -1.770191 18 6 0 2.646861 -0.972225 1.061826 19 6 0 -5.298107 -1.104234 0.181630 20 6 0 -4.838127 -0.464444 -2.111035 21 6 0 -3.125363 2.640810 1.368314 22 6 0 2.399013 -1.310547 2.369018 23 6 0 -5.713727 -0.885737 -1.123080 24 6 0 3.941210 -0.567679 0.495449 25 6 0 -2.673278 3.739749 -0.348528 26 6 0 5.121316 -0.598872 1.252635 27 6 0 4.005423 -0.137056 -0.837312 28 6 0 6.329457 -0.207857 0.701076 29 6 0 5.208907 0.255599 -1.400077 30 6 0 6.380271 0.223315 -0.632149 31 6 0 7.625041 0.627026 -1.205570 32 1 0 -1.531936 -2.012258 1.027361 33 1 0 -0.362465 1.029550 1.164185 34 1 0 -1.834811 0.404879 1.945671 35 1 0 -0.143714 -2.105431 -1.696721 36 1 0 -1.792605 -2.678738 -1.367357 37 1 0 -0.405871 -3.486444 -0.613722 38 1 0 -1.052408 1.228944 -1.322042 39 1 0 -2.797162 0.066054 -2.525140 40 1 0 -5.986650 -1.434922 0.949954 41 1 0 -5.197074 -0.306499 -3.121718 42 1 0 -3.540250 2.262333 2.292254 43 1 0 3.081811 -1.342812 3.205995 44 1 0 -2.693215 4.502187 -1.115131 45 1 0 5.103087 -0.937935 2.283167 46 1 0 3.093028 -0.114492 -1.422629 47 1 0 7.237082 -0.236593 1.294434 48 1 0 5.248652 0.588887 -2.431712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675494 0.000000 4 O 4.603963 4.267252 6.291342 0.000000 5 N 5.065615 3.600314 6.181112 2.932994 0.000000 6 N 2.560129 5.328572 8.708100 3.119145 4.800221 7 N 5.924160 4.724375 6.524998 2.776758 1.349319 8 N 7.146081 4.941298 6.337884 4.780570 2.188195 9 N 9.347201 12.836930 15.774154 9.533086 11.073376 10 C 3.855027 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094696 6.361181 2.389480 3.834543 12 C 3.663266 2.955944 6.379400 2.404622 1.447652 13 C 5.009697 2.369991 4.134902 2.417159 2.905838 14 C 3.915620 4.097598 6.379210 2.812166 5.019345 15 C 1.747908 4.142673 7.828810 3.018102 4.299114 16 C 5.222580 1.351158 3.588586 3.733995 3.458983 17 C 6.249026 3.613811 3.609941 2.744412 3.655372 18 C 2.535927 6.249742 9.964284 4.387582 5.646054 19 C 6.528529 2.333015 2.342845 4.863910 4.498610 20 C 7.393879 4.108485 2.353237 4.132968 4.652269 21 C 5.946975 3.786417 6.064066 4.199544 1.341379 22 C 1.711329 5.999794 10.139859 5.129203 5.858982 23 C 7.487970 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627172 11.121977 5.182231 6.599875 25 C 7.065163 5.348265 6.575771 4.016010 2.087414 26 C 4.701655 8.713970 12.424579 6.547423 7.723583 27 C 4.970654 8.055293 11.063226 4.902572 6.682828 28 C 6.075740 9.988522 13.527976 7.469162 8.741919 29 C 6.288125 9.417451 12.283778 6.072194 7.833976 30 C 6.762372 10.309706 13.468971 7.269229 8.795612 31 C 8.187136 11.699657 14.728092 8.494220 10.032681 32 H 2.769454 2.339243 6.064696 3.302164 4.100264 33 H 3.272976 3.889421 7.435485 2.587780 2.072560 34 H 3.395206 2.302456 6.348845 3.352500 2.058586 35 H 4.378027 4.953633 6.936576 2.522881 5.184636 36 H 4.785778 3.911472 5.444610 3.097271 5.164602 37 H 3.825258 4.606211 7.062939 3.842024 5.932259 38 H 5.199032 4.597064 6.386039 0.976439 2.440788 39 H 6.456628 4.490666 4.496179 2.321715 3.855012 40 H 6.931662 2.570470 2.607493 5.836679 5.199619 41 H 8.349396 5.192341 2.596162 4.753845 5.450067 42 H 5.850894 3.408405 6.088288 4.873185 2.131038 43 H 2.446997 6.809606 11.099116 6.172997 6.681553 44 H 8.000509 6.350295 7.067629 4.610712 3.128576 45 H 4.433104 8.685795 12.660777 7.042558 7.965578 46 H 4.898829 7.437331 10.140942 3.976977 6.031823 47 H 6.776344 10.845251 14.520874 8.507252 9.645850 48 H 7.111680 9.897053 12.404842 6.229661 8.143669 6 7 8 9 10 6 N 0.000000 7 N 5.083149 0.000000 8 N 6.952957 2.253224 0.000000 9 N 7.606586 10.681294 12.678864 0.000000 10 C 3.224175 2.970456 4.485740 10.370042 0.000000 11 C 2.492986 4.448789 5.927498 10.041520 1.560074 12 C 3.572241 2.424718 3.605066 10.414161 1.545752 13 C 4.664694 3.411212 4.380818 11.812136 1.533401 14 C 3.019101 5.375734 7.006754 10.087137 2.549144 15 C 1.297659 4.884209 6.485525 8.865571 2.552637 16 C 5.515482 4.292294 4.646093 12.912495 2.575000 17 C 5.490907 3.698250 4.703204 12.204542 2.546233 18 C 1.376120 5.980602 7.747662 6.861637 4.431536 19 C 6.845335 5.212913 5.189181 14.208952 3.864437 20 C 6.825958 4.722364 5.238291 13.557957 3.841314 21 C 6.045959 2.196891 1.322757 12.266146 3.592380 22 C 2.313537 6.461590 7.933195 7.770892 4.805640 23 C 7.387940 5.367776 5.444540 14.479843 4.329656 24 C 2.451807 6.695922 8.596772 5.392259 5.540081 25 C 6.392542 1.322913 1.352326 11.723825 4.116077 26 C 3.740692 7.870477 9.662126 4.830556 6.826807 27 C 2.826849 6.505992 8.586431 4.832317 5.600768 28 C 4.874536 8.729456 10.589147 3.508879 7.925212 29 C 4.211454 7.517053 9.613812 3.510406 6.892698 30 C 5.067721 8.575669 10.571344 2.591161 7.958756 31 C 6.462399 9.707571 11.709363 1.162439 9.276197 32 H 3.327737 4.961399 6.080312 10.932575 2.142769 33 H 2.954664 2.728083 4.164350 9.436946 2.158644 34 H 4.049796 3.300329 3.916926 11.093610 2.193286 35 H 2.785942 5.282412 7.155225 9.300046 2.825143 36 H 4.056497 5.498398 6.956218 11.049911 2.763665 37 H 3.254008 6.380948 7.966986 10.131341 3.498595 38 H 3.777760 1.925354 4.054116 9.700637 1.932045 39 H 5.262237 3.551823 4.948265 11.501524 2.706502 40 H 7.577887 6.046856 5.739956 15.048895 4.727423 41 H 7.568122 5.301549 5.829042 13.968106 4.711478 42 H 6.396391 3.225999 2.151505 12.873611 4.000536 43 H 3.357286 7.318633 8.674075 7.742367 5.824539 44 H 7.097022 2.102349 2.148838 11.886363 4.950528 45 H 4.104017 8.277762 9.912119 5.632104 7.118148 46 H 2.444923 5.767956 7.928397 5.652853 4.819299 47 H 5.841530 9.676540 11.460764 3.490060 8.904347 48 H 4.841161 7.659411 9.816098 3.492966 7.220738 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394913 3.824094 4.485284 17 C 3.565947 3.638282 1.396211 3.623923 4.912810 18 C 3.671426 4.438511 5.901752 4.274155 2.218382 19 C 4.436438 4.399978 2.450151 4.842501 5.822606 20 C 4.739934 4.802972 2.440806 4.679232 6.165201 21 C 4.893586 2.531437 3.603640 6.108200 5.427313 22 C 3.911266 4.569719 6.185960 4.754915 2.436670 23 C 5.068174 5.084810 2.796362 5.178938 6.523633 24 C 4.935945 5.559460 7.037316 5.324586 3.581296 25 C 5.633597 3.473874 4.211658 6.558326 6.141742 26 C 6.165646 6.695181 8.331528 6.599628 4.727129 27 C 5.214502 5.811757 7.050170 5.366730 4.117580 28 C 7.356296 7.822909 9.434296 7.673185 5.973910 29 C 6.576288 7.078827 8.319435 6.637637 5.502615 30 C 7.537835 7.995435 9.434199 7.694602 6.303147 31 C 8.912041 9.317569 10.733020 9.000053 7.713592 32 H 1.094573 2.816027 2.629859 2.151242 2.108007 33 H 2.798964 1.093128 3.462963 4.144956 2.576371 34 H 2.760917 1.090029 2.831261 4.230336 3.115539 35 H 2.163581 4.177923 3.541190 1.090941 2.740128 36 H 2.170765 4.235771 2.696348 1.093023 3.440312 37 H 2.163395 4.699190 4.010654 1.093056 2.718624 38 H 3.219036 2.407516 2.731216 3.776474 3.743808 39 H 3.754065 3.871601 2.129349 3.632914 4.938597 40 H 5.147719 5.083965 3.426217 5.620468 6.463348 41 H 5.623712 5.711581 3.426257 5.385124 7.023321 42 H 5.082382 2.871508 3.911003 6.383685 5.610267 43 H 4.945875 5.446541 7.187397 5.796315 3.496817 44 H 6.481442 4.456800 5.009816 7.273568 6.979414 45 H 6.352651 6.869997 8.599404 6.907757 4.857680 46 H 4.559826 5.213337 6.203699 4.604340 3.708124 47 H 8.296550 8.725031 10.418672 8.649076 6.871382 48 H 7.039586 7.512630 8.569141 6.966215 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810995 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391010 8.145548 2.424299 0.000000 21 C 3.731620 4.287544 6.816636 4.489364 4.968102 22 C 6.652307 7.287897 1.372822 8.004554 8.553535 23 C 2.367711 2.385564 8.641802 1.386632 1.385720 24 C 7.909687 7.790310 1.469619 9.260203 9.158667 25 C 4.868457 4.321518 7.245390 5.534886 5.046607 26 C 9.121541 9.147839 2.509727 10.486507 10.512986 27 C 8.108505 7.569878 2.479903 9.409003 8.940801 28 C 10.316317 10.141111 3.778347 11.673627 11.519060 29 C 9.428792 8.737540 3.759335 10.712063 10.097862 30 C 10.459660 9.962888 4.270505 11.781729 11.336338 31 C 11.804701 11.180053 5.699207 13.112183 12.543593 32 H 2.737069 3.848252 4.306414 3.965326 4.814162 33 H 4.134941 4.488025 3.615747 5.466170 5.743748 34 H 2.891699 4.127455 4.771057 4.169374 5.121767 35 H 4.557341 3.838197 4.084244 5.576591 4.990192 36 H 3.362626 2.994983 5.340597 4.143304 3.838146 37 H 4.538618 4.624578 4.295106 5.499226 5.569500 38 H 4.017312 2.902305 4.920627 5.072545 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865870 8.646625 1.083406 3.410365 41 H 3.841639 2.165542 8.914738 3.399808 1.084098 42 H 3.659533 4.779504 7.089194 4.344948 5.339359 43 H 7.570610 8.327171 2.219003 8.912167 9.579549 44 H 5.755358 4.870742 7.951399 6.316566 5.500899 45 H 9.244939 9.539857 2.743336 10.612679 10.879382 46 H 7.344956 6.609499 2.665950 8.600255 7.968664 47 H 11.248123 11.171493 4.654609 12.614361 12.548299 48 H 9.768604 8.819935 4.627223 10.996834 10.146697 21 22 23 24 25 21 C 0.000000 22 C 6.865373 0.000000 23 C 5.034203 8.842610 0.000000 24 C 7.809785 2.537811 9.794826 0.000000 25 C 2.087964 7.656283 5.589220 7.938368 0.000000 26 C 8.860961 3.027165 11.096147 1.402481 9.063281 27 C 7.964259 3.773352 9.752131 1.402074 7.737801 28 C 9.897157 4.409801 12.199400 2.423938 9.886076 29 C 9.100180 4.955239 10.985596 2.424430 8.681814 30 C 10.010155 5.216335 12.154661 2.801100 9.716609 31 C 11.236164 6.621423 13.424529 4.229822 10.792540 32 H 4.930141 4.212458 4.835372 5.685514 6.023397 33 H 3.204907 3.814897 6.126655 4.638962 3.869539 34 H 2.645420 4.587720 5.111645 6.034189 4.133731 35 H 6.388385 4.860816 5.730774 4.884352 6.510180 36 H 6.128436 5.779455 4.318533 6.387743 6.558245 37 H 6.990518 4.636662 5.932661 5.352248 7.578214 38 H 3.678114 5.655550 5.122436 5.609577 3.143102 39 H 4.679323 7.269666 3.373134 7.411561 4.271887 40 H 4.997357 8.505795 2.161842 9.976026 6.280263 41 H 5.756649 9.426390 2.144062 9.831600 5.516544 42 H 1.081222 6.931538 5.128240 8.198154 3.147718 43 H 7.601007 1.080641 9.813831 2.947280 8.460975 44 H 3.133524 8.476907 6.176834 8.503711 1.081383 45 H 9.019521 2.730976 11.340578 2.164020 9.448725 46 H 7.351832 4.035937 8.845535 2.145650 7.018486 47 H 10.754774 5.070998 13.190497 3.407457 10.803974 48 H 9.422033 5.897058 11.138258 3.408125 8.776364 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136426 8.072412 7.514958 8.387775 33 H 5.721140 4.944230 6.821105 6.181798 7.024338 34 H 7.062261 6.492074 8.281289 7.799377 8.611951 35 H 6.220045 4.672089 7.159061 5.857731 7.008476 36 H 7.680658 6.352812 8.737938 7.591612 8.703926 37 H 6.509313 5.543275 7.605424 6.793156 7.733975 38 H 6.934317 5.261423 7.787769 6.336999 7.532062 39 H 8.798637 7.011788 9.683939 8.086954 9.371948 40 H 11.143496 10.233293 12.379585 11.563780 12.577501 41 H 11.211139 9.483310 12.144316 10.562407 11.853842 42 H 9.180961 8.514014 10.297806 9.706083 10.541654 43 H 2.920385 4.319171 4.255578 5.319338 5.297541 44 H 9.627773 8.153006 10.338846 8.975424 10.043414 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872708 1.084750 3.408245 2.158093 48 H 3.873163 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341344 3.261744 0.000000 34 H 9.973388 2.603378 1.780094 0.000000 35 H 8.249915 3.058834 4.249793 4.735873 0.000000 36 H 9.982299 2.499364 4.712261 4.526217 1.776515 37 H 9.042481 2.476772 4.853559 4.871834 1.774489 38 H 8.699080 4.031753 2.587877 3.459651 3.476229 39 H 10.520373 4.305861 4.524068 4.585747 3.527380 40 H 13.934706 4.492637 6.144182 4.649095 6.449370 41 H 12.998066 5.792901 6.597533 6.122851 5.550065 42 H 11.814090 4.889316 3.590350 2.545344 6.820978 43 H 6.631976 5.145994 4.654044 5.368055 5.917957 44 H 11.022316 6.955345 4.763075 5.185874 7.106252 45 H 4.580463 6.837745 5.915689 7.074708 6.688160 46 H 4.597401 5.567249 4.465521 5.991560 3.809916 47 H 2.673270 8.950977 7.705401 9.117831 8.180202 48 H 2.674341 8.044098 6.679019 8.328913 6.072657 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977427 4.811924 0.000000 39 H 3.143801 4.689567 2.417421 0.000000 40 H 4.950457 6.148083 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772282 2.500856 4.298288 42 H 6.392277 7.163622 4.507814 5.346317 4.632098 43 H 6.816170 5.599046 6.648971 8.330253 9.345329 44 H 7.241575 8.324757 3.667312 4.655986 7.096517 45 H 7.994204 6.725733 7.455402 9.302782 11.180641 46 H 5.517955 4.926123 4.358851 5.995204 9.476985 47 H 9.725453 8.521579 8.815293 10.740893 13.282385 48 H 7.835147 7.203266 6.429961 8.063325 11.906447 41 42 43 44 45 41 H 0.000000 42 H 6.217319 0.000000 43 H 10.471572 7.594978 0.000000 44 H 5.780931 4.164694 9.283699 0.000000 45 H 11.649241 9.216783 2.258561 10.095825 0.000000 46 H 8.464607 7.965553 4.788847 7.408704 4.295500 47 H 13.195284 11.108158 4.705748 11.263784 2.454263 48 H 10.506713 10.117366 6.341167 8.951009 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758247 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318571806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3162 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000358 -0.000002246 -0.000001829 2 9 0.000000323 -0.000001719 -0.000000454 3 9 -0.000000164 0.000000976 0.000000301 4 8 -0.000000047 0.000000942 0.000000287 5 7 -0.000000163 -0.000000834 0.000002384 6 7 0.000000406 0.000000035 -0.000001241 7 7 0.000000199 0.000000352 0.000002671 8 7 0.000000103 -0.000000738 0.000004094 9 7 -0.000000219 0.000001911 -0.000000488 10 6 0.000000084 -0.000000009 0.000000227 11 6 0.000000027 -0.000000315 -0.000001089 12 6 0.000000153 -0.000000873 0.000001082 13 6 -0.000000160 0.000000337 -0.000000201 14 6 -0.000000027 0.000000628 -0.000002201 15 6 0.000000080 -0.000000915 -0.000000850 16 6 -0.000000158 -0.000000750 0.000000227 17 6 -0.000000243 0.000001435 0.000000507 18 6 -0.000000189 -0.000000987 -0.000001368 19 6 0.000000391 -0.000000375 0.000000200 20 6 -0.000000477 0.000001651 0.000000554 21 6 0.000000127 -0.000001458 0.000003008 22 6 0.000000679 -0.000002058 -0.000001321 23 6 -0.000000148 0.000000843 -0.000000117 24 6 0.000000201 -0.000000248 -0.000001043 25 6 -0.000000611 0.000000084 0.000004072 26 6 0.000000382 -0.000000968 -0.000001203 27 6 -0.000000173 0.000000973 -0.000000909 28 6 0.000000132 -0.000000469 -0.000000927 29 6 -0.000000300 0.000001493 -0.000000557 30 6 -0.000000070 0.000000869 -0.000000846 31 6 -0.000000408 0.000001303 -0.000000606 32 1 0.000000286 -0.000000942 -0.000001523 33 1 0.000000134 -0.000001087 0.000001109 34 1 0.000000277 -0.000001889 0.000000688 35 1 -0.000000185 0.000001549 -0.000001803 36 1 -0.000000092 0.000001199 -0.000002022 37 1 -0.000000017 0.000000562 -0.000002967 38 1 -0.000000321 0.000001250 0.000001388 39 1 -0.000000385 0.000002125 0.000000649 40 1 0.000000156 -0.000001146 -0.000000253 41 1 -0.000000525 0.000002590 0.000000635 42 1 0.000000273 -0.000002167 0.000002676 43 1 0.000000584 -0.000002810 -0.000001690 44 1 -0.000000302 0.000000830 0.000004570 45 1 0.000000417 -0.000001875 -0.000001684 46 1 -0.000000189 0.000001408 -0.000000508 47 1 0.000000243 -0.000000887 -0.000001345 48 1 -0.000000440 0.000002417 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004570 RMS 0.000001260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000065 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= -8.41D-11 DEPred=-1.58D-11 R= 5.34D+00 Trust test= 5.34D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00096 0.00190 0.00289 0.00359 0.00538 Eigenvalues --- 0.00559 0.00978 0.01232 0.01481 0.01567 Eigenvalues --- 0.01821 0.01915 0.01962 0.02068 0.02081 Eigenvalues --- 0.02135 0.02143 0.02159 0.02175 0.02194 Eigenvalues --- 0.02195 0.02207 0.02212 0.02237 0.02247 Eigenvalues --- 0.02259 0.02270 0.02278 0.02294 0.02461 Eigenvalues --- 0.02518 0.02550 0.02849 0.02923 0.03879 Eigenvalues --- 0.04786 0.04936 0.05509 0.05615 0.05689 Eigenvalues --- 0.05761 0.05831 0.06353 0.06614 0.06797 Eigenvalues --- 0.07410 0.08089 0.08474 0.09326 0.12224 Eigenvalues --- 0.13784 0.14670 0.15783 0.15970 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16010 0.16015 Eigenvalues --- 0.16042 0.16076 0.16170 0.16921 0.17302 Eigenvalues --- 0.17594 0.18871 0.20153 0.21986 0.22376 Eigenvalues --- 0.22720 0.23131 0.23412 0.23835 0.24159 Eigenvalues --- 0.24419 0.24701 0.24932 0.25013 0.25029 Eigenvalues --- 0.25265 0.25747 0.25869 0.26506 0.27341 Eigenvalues --- 0.28647 0.28974 0.29723 0.30472 0.31400 Eigenvalues --- 0.32395 0.32998 0.34282 0.34449 0.34481 Eigenvalues --- 0.34506 0.34712 0.34815 0.35053 0.35215 Eigenvalues --- 0.35402 0.35414 0.35456 0.35499 0.35549 Eigenvalues --- 0.35612 0.35643 0.35837 0.36024 0.36058 Eigenvalues --- 0.36508 0.41424 0.41883 0.42532 0.42702 Eigenvalues --- 0.43026 0.44814 0.44995 0.45826 0.46401 Eigenvalues --- 0.46740 0.46937 0.47597 0.47744 0.47778 Eigenvalues --- 0.48634 0.48788 0.50064 0.50560 0.52526 Eigenvalues --- 0.53577 0.54271 0.56447 0.57537 0.61418 Eigenvalues --- 0.64820 0.66863 1.26821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.59592315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48753 0.51247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 -0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 -0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A5 2.27458 0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 -0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 0.00000 -0.00000 0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 0.00000 0.00000 1.87786 A24 1.89467 0.00000 0.00000 -0.00000 0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 -0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 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1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 -0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 0.00000 -0.00000 0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 -0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 -0.00000 0.00000 -0.00000 2.10937 A70 2.10086 0.00000 -0.00000 0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 -0.00000 0.00000 2.07294 A72 2.10944 -0.00000 -0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 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D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 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=-1.815610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709285 2.571362 2 9 0 -3.564331 -1.101374 1.742726 3 9 0 -7.000660 -1.092412 -1.427732 4 8 0 -0.861641 0.273323 -1.259793 5 7 0 -2.120089 2.033935 0.719858 6 7 0 1.546552 -1.026236 0.237134 7 7 0 -1.816550 2.732712 -0.393802 8 7 0 -3.499006 3.732987 0.722356 9 7 0 8.638065 0.955717 -1.671390 10 6 0 -1.551097 -0.214868 -0.139028 11 6 0 -0.886725 -1.567971 0.262911 12 6 0 -1.421548 0.801589 1.018288 13 6 0 -3.028171 -0.455075 -0.473507 14 6 0 -0.802806 -2.519059 -0.932062 15 6 0 0.476092 -1.389263 0.874509 16 6 0 -3.962144 -0.883082 0.470043 17 6 0 -3.505828 -0.255422 -1.770190 18 6 0 2.646857 -0.972237 1.061827 19 6 0 -5.298109 -1.104219 0.181649 20 6 0 -4.838137 -0.464454 -2.111025 21 6 0 -3.125329 2.640827 1.368295 22 6 0 2.399013 -1.310577 2.369015 23 6 0 -5.713734 -0.885731 -1.123062 24 6 0 3.941204 -0.567679 0.495453 25 6 0 -2.673251 3.739745 -0.348563 26 6 0 5.121317 -0.598915 1.252626 27 6 0 4.005405 -0.137000 -0.837290 28 6 0 6.329455 -0.207884 0.701072 29 6 0 5.208887 0.255672 -1.400050 30 6 0 6.380258 0.223345 -0.632135 31 6 0 7.625025 0.627072 -1.205551 32 1 0 -1.531943 -2.012259 1.027366 33 1 0 -0.362450 1.029541 1.164163 34 1 0 -1.834798 0.404887 1.945658 35 1 0 -0.143716 -2.105463 -1.696712 36 1 0 -1.792614 -2.678751 -1.367351 37 1 0 -0.405892 -3.486466 -0.613704 38 1 0 -1.052405 1.228919 -1.322066 39 1 0 -2.797170 0.066026 -2.525145 40 1 0 -5.986651 -1.434895 0.949979 41 1 0 -5.197088 -0.306517 -3.121708 42 1 0 -3.540211 2.262365 2.292242 43 1 0 3.081812 -1.342849 3.205990 44 1 0 -2.693187 4.502175 -1.115173 45 1 0 5.103096 -0.938026 2.283142 46 1 0 3.093005 -0.114403 -1.422597 47 1 0 7.237086 -0.236654 1.294419 48 1 0 5.248625 0.589003 -2.431671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740791 4.675493 0.000000 4 O 4.603977 4.267252 6.291342 0.000000 5 N 5.065636 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328563 8.708099 3.119141 4.800200 7 N 5.924184 4.724373 6.524996 2.776758 1.349319 8 N 7.146101 4.941302 6.337896 4.780573 2.188195 9 N 9.347200 12.836911 15.774154 9.533074 11.073324 10 C 3.855038 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663286 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915609 4.097602 6.379216 2.812164 5.019345 15 C 1.747908 4.142668 7.828809 3.018107 4.299112 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249031 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249732 9.964282 4.387584 5.646042 19 C 6.528528 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652272 21 C 5.946994 3.786421 6.064077 4.199548 1.341379 22 C 1.711330 5.999789 10.139858 5.129215 5.858990 23 C 7.487970 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627160 11.121977 5.182228 6.599850 25 C 7.065185 5.348265 6.575774 4.016011 2.087414 26 C 4.701655 8.713963 12.424580 6.547430 7.723581 27 C 4.970653 8.055272 11.063223 4.902552 6.682765 28 C 6.075740 9.988512 13.527977 7.469164 8.741905 29 C 6.288124 9.417429 12.283775 6.072174 7.833908 30 C 6.762371 10.309690 13.468970 7.269220 8.795568 31 C 8.187134 11.699639 14.728091 8.494209 10.032632 32 H 2.769452 2.339242 6.064692 3.302164 4.100264 33 H 3.273000 3.889418 7.435485 2.587782 2.072561 34 H 3.395224 2.302452 6.348842 3.352500 2.058586 35 H 4.378015 4.953639 6.936592 2.522883 5.184639 36 H 4.785770 3.911481 5.444617 3.097261 5.164600 37 H 3.825241 4.606209 7.062938 3.842025 5.932258 38 H 5.199051 4.597063 6.386038 0.976439 2.440789 39 H 6.456634 4.490666 4.496179 2.321715 3.855016 40 H 6.931659 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450071 42 H 5.850910 3.408414 6.088303 4.873190 2.131038 43 H 2.446998 6.809601 11.099114 6.173010 6.681564 44 H 8.000532 6.350294 7.067631 4.610712 3.128576 45 H 4.433103 8.685794 12.660779 7.042573 7.965601 46 H 4.898828 7.437305 10.140937 3.976942 6.031734 47 H 6.776344 10.845245 14.520876 8.507259 9.645850 48 H 7.111679 9.897027 12.404839 6.229631 8.143580 6 7 8 9 10 6 N 0.000000 7 N 5.083131 0.000000 8 N 6.952935 2.253224 0.000000 9 N 7.606587 10.681241 12.678792 0.000000 10 C 3.224166 2.970455 4.485743 10.370026 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572221 2.424718 3.605066 10.414122 1.545752 13 C 4.664689 3.411211 4.380826 11.812126 1.533402 14 C 3.019110 5.375732 7.006759 10.087157 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515476 4.292292 4.646101 12.912483 2.575000 17 C 5.490906 3.698250 4.703215 12.204539 2.546233 18 C 1.376119 5.980594 7.747645 6.861637 4.431533 19 C 6.845331 5.212910 5.189190 14.208943 3.864437 20 C 6.825959 4.722363 5.238304 13.557957 3.841314 21 C 6.045937 2.196891 1.322757 12.266080 3.592384 22 C 2.313537 6.461603 7.933199 7.770891 4.805645 23 C 7.387939 5.367774 5.444552 14.479840 4.329657 24 C 2.451807 6.695900 8.596740 5.392259 5.540073 25 C 6.392523 1.322913 1.352326 11.723760 4.116078 26 C 3.740691 7.870480 9.662119 4.830556 6.826808 27 C 2.826851 6.505927 8.586355 4.832317 5.600746 28 C 4.874536 8.729447 10.589125 3.508878 7.925208 29 C 4.211455 7.516983 9.613727 3.510406 6.892675 30 C 5.067721 8.575627 10.571286 2.591161 7.958743 31 C 6.462399 9.707522 11.709296 1.162439 9.276182 32 H 3.327739 4.961398 6.080314 10.932577 2.142768 33 H 2.954639 2.728085 4.164348 9.436900 2.158644 34 H 4.049777 3.300329 3.916926 11.093571 2.193285 35 H 2.785947 5.282413 7.155233 9.300062 2.825146 36 H 4.056503 5.498391 6.956223 11.049927 2.763662 37 H 3.254028 6.380947 7.966989 10.131380 3.498595 38 H 3.777752 1.925353 4.054118 9.700612 1.932044 39 H 5.262237 3.551824 4.948276 11.501524 2.706502 40 H 7.577883 6.046853 5.739964 15.048885 4.727424 41 H 7.568124 5.301549 5.829057 13.968111 4.711478 42 H 6.396368 3.225999 2.151504 12.873544 4.000542 43 H 3.357286 7.318651 8.674084 7.742363 5.824546 44 H 7.097003 2.102349 2.148838 11.886296 4.950528 45 H 4.104014 8.277792 9.912143 5.632104 7.118156 46 H 2.444926 5.767860 7.928294 5.652853 4.819267 47 H 5.841529 9.676546 11.460759 3.490059 8.904348 48 H 4.841163 7.659314 9.815985 3.492967 7.220709 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824099 4.485282 17 C 3.565947 3.638283 1.396210 3.623926 4.912812 18 C 3.671426 4.438499 5.901750 4.274158 2.218382 19 C 4.436438 4.399977 2.450151 4.842507 5.822603 20 C 4.739934 4.802973 2.440806 4.679236 6.165203 21 C 4.893588 2.531437 3.603648 6.108206 5.427309 22 C 3.911266 4.569725 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178944 6.523633 24 C 4.935946 5.559438 7.037311 5.324595 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165645 6.695178 8.331529 6.599625 4.727128 27 C 5.214505 5.811707 7.050156 5.366757 4.117581 28 C 7.356295 7.822897 9.434294 7.673188 5.973910 29 C 6.576291 7.078775 8.319421 6.637665 5.502616 30 C 7.537836 7.995401 9.434191 7.694618 6.303147 31 C 8.912042 9.317532 10.733011 9.000071 7.713592 32 H 1.094573 2.816028 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576367 34 H 2.760914 1.090029 2.831260 4.230335 3.115533 35 H 2.163581 4.177922 3.541200 1.090941 2.740125 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776472 3.743812 39 H 3.754064 3.871602 2.129349 3.632914 4.938599 40 H 5.147720 5.083965 3.426217 5.620475 6.463345 41 H 5.623712 5.711582 3.426257 5.385128 7.023323 42 H 5.082386 2.871509 3.911014 6.383693 5.610263 43 H 4.945876 5.446550 7.187401 5.796309 3.496817 44 H 6.481442 4.456799 5.009818 7.273568 6.979414 45 H 6.352647 6.870014 8.599410 6.907740 4.857677 46 H 4.559830 5.213267 6.203679 4.604383 3.708126 47 H 8.296549 8.725030 10.418674 8.649072 6.871381 48 H 7.039590 7.512563 8.569122 6.966254 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810997 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287554 6.816618 4.489373 4.968113 22 C 6.652305 7.287902 1.372822 8.004551 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909680 7.790310 1.469619 9.260197 9.158669 25 C 4.868458 4.321523 7.245379 5.534888 5.046612 26 C 9.121538 9.147843 2.509726 10.486504 10.512990 27 C 8.108490 7.569872 2.479903 9.408992 8.940798 28 C 10.316312 10.141114 3.778347 11.673623 11.519064 29 C 9.428777 8.737533 3.759335 10.712052 10.097859 30 C 10.459649 9.962886 4.270505 11.781720 11.336339 31 C 11.804689 11.180050 5.699206 13.112174 12.543593 32 H 2.737065 3.848248 4.306414 3.965323 4.814158 33 H 4.134940 4.488026 3.615732 5.466169 5.743749 34 H 2.891696 4.127453 4.771044 4.169371 5.121765 35 H 4.557350 3.838209 4.084242 5.576603 4.990206 36 H 3.362634 2.994980 5.340599 4.143314 3.838147 37 H 4.538617 4.624577 4.295117 5.499225 5.569500 38 H 4.017311 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646619 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659545 4.779517 7.089174 4.344962 5.339374 43 H 7.570609 8.327176 2.219003 8.912164 9.579553 44 H 5.755359 4.870745 7.951389 6.316566 5.500903 45 H 9.244940 9.539865 2.743336 10.612679 10.879388 46 H 7.344936 6.609487 2.665950 8.600241 7.968657 47 H 11.248121 11.171499 4.654609 12.614359 12.548305 48 H 9.768585 8.819924 4.627223 10.996819 10.146692 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034214 8.842610 0.000000 24 C 7.809753 2.537811 9.794824 0.000000 25 C 2.087964 7.656294 5.589223 7.938341 0.000000 26 C 8.860953 3.027165 11.096148 1.402481 9.063281 27 C 7.964189 3.773350 9.752125 1.402074 7.737729 28 C 9.897135 4.409801 12.199400 2.423938 9.886062 29 C 9.100102 4.955238 10.985590 2.424430 8.681733 30 C 10.010101 5.216333 12.154658 2.801100 9.716558 31 C 11.236103 6.621421 13.424526 4.229821 10.792481 32 H 4.930144 4.212457 4.835368 5.685515 6.023397 33 H 3.204904 3.814905 6.126656 4.638935 3.869540 34 H 2.645420 4.587723 5.111642 6.034167 4.133731 35 H 6.388392 4.860807 5.730788 4.884356 6.510185 36 H 6.128442 5.779452 4.318539 6.387749 6.558242 37 H 6.990521 4.636658 5.932660 5.352270 7.578215 38 H 3.678116 5.655564 5.122435 5.609569 3.143103 39 H 4.679333 7.269673 3.373134 7.411563 4.271893 40 H 4.997365 8.505791 2.161842 9.976019 6.280265 41 H 5.756661 9.426395 2.144062 9.831604 5.516550 42 H 1.081222 6.931536 5.128256 8.198120 3.147717 43 H 7.601013 1.080641 9.813831 2.947278 8.460990 44 H 3.133524 8.476919 6.176836 8.503686 1.081383 45 H 9.019540 2.730977 11.340581 2.164020 9.448755 46 H 7.351738 4.035936 8.845526 2.145650 7.018384 47 H 10.754767 5.070998 13.190499 3.407457 10.803977 48 H 9.421933 5.897057 11.138250 3.408125 8.776253 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136430 8.072411 7.514962 8.387777 33 H 5.721136 4.944167 6.821090 6.181736 7.024297 34 H 7.062255 6.492027 8.281275 7.799329 8.611917 35 H 6.220036 4.672115 7.159059 5.857757 7.008488 36 H 7.680654 6.352834 8.737939 7.591635 8.703939 37 H 6.509315 5.543326 7.605435 6.793209 7.734008 38 H 6.934325 5.261386 7.787769 6.336961 7.532042 39 H 8.798644 7.011783 9.683945 8.086949 9.371948 40 H 11.143492 10.233282 12.379580 11.563768 12.577491 41 H 11.211145 9.483311 12.144323 10.562409 11.853846 42 H 9.180948 8.513945 10.297780 9.706007 10.541599 43 H 2.920385 4.319168 4.255578 5.319335 5.297538 44 H 9.627776 8.152932 10.338834 8.975340 10.043362 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341300 3.261745 0.000000 34 H 9.973351 2.603378 1.780094 0.000000 35 H 8.249929 3.058834 4.249789 4.735871 0.000000 36 H 9.982313 2.499366 4.712257 4.526216 1.776515 37 H 9.042517 2.476770 4.853558 4.871830 1.774490 38 H 8.699057 4.031752 2.587880 3.459652 3.476231 39 H 10.520373 4.305857 4.524070 4.585746 3.527391 40 H 13.934696 4.492634 6.144181 4.649092 6.449382 41 H 12.998070 5.792897 6.597535 6.122850 5.550080 42 H 11.814028 4.889321 3.590346 2.545345 6.820987 43 H 6.631973 5.145994 4.654056 5.368060 5.917947 44 H 11.022255 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837740 5.915710 7.074721 6.688137 46 H 4.597401 5.567255 4.465434 5.991498 3.809964 47 H 2.673269 8.950976 7.705399 9.117827 8.180192 48 H 2.674341 8.044104 6.678941 8.328852 6.072697 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811925 0.000000 39 H 3.143791 4.689565 2.417421 0.000000 40 H 4.950469 6.148083 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392288 7.163626 4.507817 5.346329 4.632113 43 H 6.816166 5.599039 6.648988 8.330262 9.345325 44 H 7.241569 8.324757 3.667312 4.655990 7.096517 45 H 7.994188 6.725713 7.455425 9.302792 11.180639 46 H 5.517990 4.926196 4.358790 5.995192 9.476971 47 H 9.725448 8.521580 8.815303 10.740902 13.282381 48 H 7.835180 7.203334 6.429906 8.063315 11.906433 41 42 43 44 45 41 H 0.000000 42 H 6.217335 0.000000 43 H 10.471578 7.594979 0.000000 44 H 5.780936 4.164694 9.283716 0.000000 45 H 11.649249 9.216796 2.258565 10.095858 0.000000 46 H 8.464605 7.965464 4.788843 7.408598 4.295500 47 H 13.195293 11.108145 4.705749 11.263790 2.454264 48 H 10.506713 10.117269 6.341163 8.950891 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322628450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2308 2049. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 -0.000002298 -0.000001661 2 9 0.000000317 -0.000001757 -0.000000319 3 9 -0.000000251 0.000000968 0.000000219 4 8 -0.000000231 0.000001107 0.000000492 5 7 -0.000000080 -0.000000595 0.000002272 6 7 -0.000000018 -0.000000215 -0.000001186 7 7 -0.000000188 0.000000187 0.000002981 8 7 -0.000000221 -0.000000826 0.000004176 9 7 -0.000000438 0.000001804 -0.000000426 10 6 -0.000000111 0.000000041 0.000000186 11 6 0.000000098 -0.000000311 -0.000001206 12 6 0.000000152 -0.000000998 0.000001053 13 6 -0.000000138 0.000000240 0.000000155 14 6 -0.000000068 0.000000805 -0.000002072 15 6 0.000000098 -0.000000769 -0.000001199 16 6 0.000000195 -0.000000541 -0.000000257 17 6 -0.000000147 0.000001438 0.000000608 18 6 0.000000321 -0.000000877 -0.000001158 19 6 0.000000106 -0.000000419 -0.000000008 20 6 -0.000000326 0.000001711 0.000000396 21 6 0.000000262 -0.000001561 0.000002980 22 6 0.000000384 -0.000002062 -0.000001404 23 6 -0.000000154 0.000000741 0.000000324 24 6 0.000000177 -0.000000289 -0.000001067 25 6 -0.000000035 0.000000160 0.000003778 26 6 0.000000201 -0.000000914 -0.000001314 27 6 -0.000000153 0.000000882 -0.000000691 28 6 0.000000064 -0.000000439 -0.000000971 29 6 -0.000000365 0.000001456 -0.000000658 30 6 -0.000000258 0.000000770 -0.000000702 31 6 0.000000184 0.000001537 -0.000000808 32 1 0.000000312 -0.000001012 -0.000001506 33 1 0.000000120 -0.000001086 0.000001079 34 1 0.000000329 -0.000001818 0.000000710 35 1 -0.000000198 0.000001501 -0.000001809 36 1 -0.000000084 0.000001146 -0.000002042 37 1 0.000000047 0.000000516 -0.000003024 38 1 -0.000000248 0.000001127 0.000001332 39 1 -0.000000442 0.000002161 0.000000592 40 1 0.000000217 -0.000001136 -0.000000234 41 1 -0.000000521 0.000002601 0.000000628 42 1 0.000000287 -0.000002199 0.000002656 43 1 0.000000580 -0.000002792 -0.000001667 44 1 -0.000000395 0.000000941 0.000004577 45 1 0.000000428 -0.000001845 -0.000001614 46 1 -0.000000237 0.000001387 -0.000000571 47 1 0.000000262 -0.000000860 -0.000001323 48 1 -0.000000397 0.000002392 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004577 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000054 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= 5.32D-11 DEPred=-1.82D-11 R=-2.93D+00 Trust test=-2.93D+00 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00039 0.00170 0.00310 0.00374 0.00577 Eigenvalues --- 0.00583 0.00981 0.01244 0.01502 0.01568 Eigenvalues --- 0.01824 0.01921 0.01985 0.02069 0.02080 Eigenvalues --- 0.02136 0.02145 0.02168 0.02177 0.02195 Eigenvalues --- 0.02196 0.02209 0.02212 0.02239 0.02251 Eigenvalues --- 0.02260 0.02275 0.02285 0.02296 0.02471 Eigenvalues --- 0.02520 0.02555 0.02843 0.02914 0.03890 Eigenvalues --- 0.04895 0.04953 0.05526 0.05623 0.05692 Eigenvalues --- 0.05766 0.05852 0.06408 0.06633 0.06842 Eigenvalues --- 0.07519 0.08158 0.08536 0.09358 0.12553 Eigenvalues --- 0.14566 0.14710 0.15848 0.15971 0.15999 Eigenvalues --- 0.16002 0.16004 0.16006 0.16013 0.16018 Eigenvalues --- 0.16042 0.16087 0.16212 0.16970 0.17283 Eigenvalues --- 0.17677 0.18926 0.20227 0.21986 0.22399 Eigenvalues --- 0.22743 0.23258 0.23463 0.23962 0.24204 Eigenvalues --- 0.24522 0.24711 0.24942 0.25016 0.25055 Eigenvalues --- 0.25467 0.25770 0.25878 0.26504 0.27360 Eigenvalues --- 0.28849 0.28980 0.29747 0.30696 0.31572 Eigenvalues --- 0.32431 0.33089 0.34432 0.34468 0.34488 Eigenvalues --- 0.34576 0.34782 0.34882 0.35163 0.35400 Eigenvalues --- 0.35404 0.35439 0.35480 0.35511 0.35555 Eigenvalues --- 0.35633 0.35648 0.35850 0.36045 0.36186 Eigenvalues --- 0.37394 0.41387 0.41802 0.42581 0.42840 Eigenvalues --- 0.43058 0.44784 0.45653 0.46059 0.46515 Eigenvalues --- 0.46804 0.47352 0.47638 0.47769 0.48225 Eigenvalues --- 0.48702 0.48951 0.50568 0.50787 0.52653 Eigenvalues --- 0.53680 0.54549 0.56670 0.57539 0.61553 Eigenvalues --- 0.65136 0.67045 1.27123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.50613491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41080 0.58920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.078880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709258 2.571367 2 9 0 -3.564336 -1.101387 1.742719 3 9 0 -7.000651 -1.092423 -1.427753 4 8 0 -0.861640 0.273342 -1.259780 5 7 0 -2.120106 2.033936 0.719874 6 7 0 1.546557 -1.026231 0.237134 7 7 0 -1.816564 2.732722 -0.393779 8 7 0 -3.499038 3.732977 0.722373 9 7 0 8.638080 0.955671 -1.671409 10 6 0 -1.551099 -0.214859 -0.139022 11 6 0 -0.886721 -1.567961 0.262912 12 6 0 -1.421559 0.801592 1.018301 13 6 0 -3.028170 -0.455071 -0.473508 14 6 0 -0.802799 -2.519043 -0.932065 15 6 0 0.476095 -1.389250 0.874511 16 6 0 -3.962145 -0.883089 0.470036 17 6 0 -3.505823 -0.255412 -1.770191 18 6 0 2.646861 -0.972227 1.061827 19 6 0 -5.298107 -1.104231 0.181634 20 6 0 -4.838129 -0.464449 -2.111034 21 6 0 -3.125356 2.640816 1.368308 22 6 0 2.399014 -1.310555 2.369018 23 6 0 -5.713728 -0.885737 -1.123076 24 6 0 3.941210 -0.567678 0.495450 25 6 0 -2.673274 3.739748 -0.348540 26 6 0 5.121319 -0.598893 1.252629 27 6 0 4.005417 -0.137032 -0.837304 28 6 0 6.329459 -0.207874 0.701072 29 6 0 5.208901 0.255627 -1.400068 30 6 0 6.380268 0.223322 -0.632146 31 6 0 7.625038 0.627037 -1.205566 32 1 0 -1.531937 -2.012255 1.027365 33 1 0 -0.362463 1.029550 1.164180 34 1 0 -1.834810 0.404883 1.945667 35 1 0 -0.143712 -2.105441 -1.696715 36 1 0 -1.792606 -2.678740 -1.367353 37 1 0 -0.405878 -3.486450 -0.613712 38 1 0 -1.052408 1.228937 -1.322050 39 1 0 -2.797163 0.066045 -2.525142 40 1 0 -5.986650 -1.434916 0.949960 41 1 0 -5.197077 -0.306507 -3.121717 42 1 0 -3.540242 2.262344 2.292250 43 1 0 3.081813 -1.342823 3.205993 44 1 0 -2.693211 4.502183 -1.115145 45 1 0 5.103093 -0.937976 2.283155 46 1 0 3.093020 -0.114452 -1.422615 47 1 0 7.237087 -0.236627 1.294424 48 1 0 5.248643 0.588933 -2.431697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603967 4.267252 6.291342 0.000000 5 N 5.065623 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328570 8.708100 3.119143 4.800216 7 N 5.924169 4.724375 6.524998 2.776759 1.349319 8 N 7.146089 4.941299 6.337888 4.780572 2.188195 9 N 9.347201 12.836927 15.774155 9.533084 11.073366 10 C 3.855031 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663273 2.955944 6.379400 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417159 2.905838 14 C 3.915616 4.097597 6.379211 2.812166 5.019345 15 C 1.747908 4.142672 7.828810 3.018103 4.299114 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249028 3.613811 3.609941 2.744413 3.655373 18 C 2.535927 6.249741 9.964284 4.387583 5.646054 19 C 6.528531 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652270 21 C 5.946982 3.786419 6.064069 4.199546 1.341379 22 C 1.711330 5.999795 10.139860 5.129207 5.858988 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627171 11.121978 5.182230 6.599872 25 C 7.065171 5.348265 6.575771 4.016011 2.087414 26 C 4.701655 8.713971 12.424580 6.547427 7.723591 27 C 4.970654 8.055287 11.063225 4.902565 6.682809 28 C 6.075740 9.988522 13.527978 7.469165 8.741923 29 C 6.288125 9.417445 12.283777 6.072188 7.833957 30 C 6.762371 10.309703 13.468971 7.269227 8.795604 31 C 8.187135 11.699654 14.728092 8.494218 10.032672 32 H 2.769453 2.339242 6.064695 3.302164 4.100263 33 H 3.272984 3.889420 7.435485 2.587781 2.072560 34 H 3.395214 2.302454 6.348843 3.352500 2.058586 35 H 4.378022 4.953634 6.936582 2.522883 5.184639 36 H 4.785775 3.911472 5.444611 3.097267 5.164600 37 H 3.825252 4.606207 7.062936 3.842025 5.932259 38 H 5.199038 4.597064 6.386038 0.976439 2.440790 39 H 6.456630 4.490666 4.496179 2.321715 3.855014 40 H 6.931663 2.570470 2.607493 5.836679 5.199619 41 H 8.349398 5.192342 2.596162 4.753845 5.450068 42 H 5.850901 3.408409 6.088293 4.873187 2.131038 43 H 2.446998 6.809608 11.099117 6.173001 6.681561 44 H 8.000517 6.350294 7.067629 4.610712 3.128576 45 H 4.433103 8.685799 12.660779 7.042565 7.965596 46 H 4.898829 7.437323 10.140940 3.976963 6.031792 47 H 6.776344 10.845253 14.520876 8.507256 9.645861 48 H 7.111680 9.897046 12.404841 6.229650 8.143641 6 7 8 9 10 6 N 0.000000 7 N 5.083145 0.000000 8 N 6.952951 2.253224 0.000000 9 N 7.606587 10.681284 12.678849 0.000000 10 C 3.224172 2.970456 4.485741 10.370039 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572236 2.424718 3.605066 10.414154 1.545752 13 C 4.664693 3.411212 4.380821 11.812135 1.533402 14 C 3.019104 5.375734 7.006755 10.087143 2.549144 15 C 1.297660 4.884210 6.485525 8.865571 2.552638 16 C 5.515481 4.292293 4.646096 12.912493 2.575000 17 C 5.490906 3.698250 4.703208 12.204542 2.546233 18 C 1.376119 5.980602 7.747660 6.861637 4.431536 19 C 6.845334 5.212912 5.189184 14.208951 3.864437 20 C 6.825958 4.722364 5.238295 13.557958 3.841314 21 C 6.045954 2.196891 1.322757 12.266133 3.592382 22 C 2.313537 6.461597 7.933200 7.770892 4.805643 23 C 7.387940 5.367775 5.444544 14.479843 4.329656 24 C 2.451807 6.695919 8.596767 5.392259 5.540080 25 C 6.392537 1.322913 1.352326 11.723813 4.116077 26 C 3.740692 7.870486 9.662133 4.830556 6.826810 27 C 2.826850 6.505972 8.586408 4.832318 5.600761 28 C 4.874536 8.729462 10.589151 3.508879 7.925213 29 C 4.211455 7.517033 9.613787 3.510407 6.892691 30 C 5.067721 8.575662 10.571333 2.591161 7.958754 31 C 6.462399 9.707562 11.709349 1.162439 9.276195 32 H 3.327738 4.961398 6.080312 10.932576 2.142769 33 H 2.954659 2.728084 4.164350 9.436938 2.158644 34 H 4.049792 3.300329 3.916926 11.093603 2.193285 35 H 2.785942 5.282414 7.155230 9.300049 2.825145 36 H 4.056498 5.498395 6.956218 11.049914 2.763663 37 H 3.254016 6.380949 7.966987 10.131354 3.498595 38 H 3.777758 1.925355 4.054118 9.700633 1.932045 39 H 5.262237 3.551823 4.948269 11.501525 2.706502 40 H 7.577886 6.046855 5.739959 15.048894 4.727424 41 H 7.568122 5.301549 5.829047 13.968108 4.711478 42 H 6.396386 3.225999 2.151504 12.873597 4.000539 43 H 3.357286 7.318643 8.674083 7.742365 5.824543 44 H 7.097017 2.102349 2.148838 11.886350 4.950528 45 H 4.104016 8.277781 9.912139 5.632104 7.118154 46 H 2.444925 5.767922 7.928361 5.652853 4.819288 47 H 5.841530 9.676553 11.460775 3.490060 8.904350 48 H 4.841162 7.659380 9.816062 3.492967 7.220729 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394913 3.824095 4.485284 17 C 3.565948 3.638283 1.396210 3.623923 4.912811 18 C 3.671426 4.438510 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842502 5.822605 20 C 4.739934 4.802972 2.440806 4.679233 6.165202 21 C 4.893586 2.531437 3.603643 6.108202 5.427312 22 C 3.911266 4.569725 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178939 6.523634 24 C 4.935945 5.559457 7.037315 5.324588 3.581296 25 C 5.633597 3.473874 4.211659 6.558326 6.141742 26 C 6.165646 6.695187 8.331531 6.599624 4.727129 27 C 5.214504 5.811743 7.050166 5.366740 4.117581 28 C 7.356296 7.822912 9.434297 7.673183 5.973910 29 C 6.576290 7.078812 8.319431 6.637647 5.502616 30 C 7.537835 7.995429 9.434198 7.694606 6.303147 31 C 8.912041 9.317562 10.733019 9.000058 7.713593 32 H 1.094573 2.816027 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831261 4.230335 3.115538 35 H 2.163581 4.177924 3.541194 1.090941 2.740126 36 H 2.170765 4.235769 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718626 38 H 3.219036 2.407517 2.731216 3.776474 3.743809 39 H 3.754065 3.871602 2.129349 3.632914 4.938597 40 H 5.147719 5.083965 3.426217 5.620469 6.463347 41 H 5.623712 5.711582 3.426257 5.385125 7.023322 42 H 5.082384 2.871508 3.911007 6.383688 5.610267 43 H 4.945876 5.446547 7.187400 5.796312 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352649 6.870011 8.599409 6.907747 4.857678 46 H 4.559828 5.213313 6.203692 4.604357 3.708126 47 H 8.296550 8.725039 10.418676 8.649072 6.871381 48 H 7.039588 7.512609 8.569135 6.966229 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810996 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731623 4.287547 6.816634 4.489367 4.968105 22 C 6.652308 7.287899 1.372822 8.004555 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909686 7.790310 1.469619 9.260202 9.158668 25 C 4.868457 4.321520 7.245390 5.534886 5.046608 26 C 9.121543 9.147841 2.509727 10.486508 10.512988 27 C 8.108500 7.569876 2.479904 9.409000 8.940800 28 C 10.316318 10.141113 3.778348 11.673628 11.519063 29 C 9.428788 8.737538 3.759335 10.712060 10.097861 30 C 10.459658 9.962888 4.270505 11.781727 11.336339 31 C 11.804699 11.180052 5.699207 13.112181 12.543594 32 H 2.737068 3.848252 4.306414 3.965326 4.814162 33 H 4.134940 4.488026 3.615746 5.466169 5.743748 34 H 2.891697 4.127454 4.771057 4.169372 5.121766 35 H 4.557344 3.838202 4.084241 5.576595 4.990197 36 H 3.362627 2.994980 5.340597 4.143305 3.838145 37 H 4.538615 4.624576 4.295109 5.499223 5.569499 38 H 4.017311 2.902304 4.920629 5.072544 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865870 8.646624 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659538 4.779509 7.089192 4.344953 5.339364 43 H 7.570612 8.327174 2.219003 8.912169 9.579551 44 H 5.755358 4.870743 7.951399 6.316565 5.500900 45 H 9.244942 9.539861 2.743336 10.612682 10.879386 46 H 7.344949 6.609494 2.665950 8.600250 7.968660 47 H 11.248126 11.171497 4.654609 12.614363 12.548303 48 H 9.768598 8.819931 4.627223 10.996829 10.146694 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034207 8.842612 0.000000 24 C 7.809780 2.537811 9.794826 0.000000 25 C 2.087964 7.656290 5.589220 7.938364 0.000000 26 C 8.860968 3.027165 11.096149 1.402481 9.063290 27 C 7.964238 3.773351 9.752129 1.402074 7.737779 28 C 9.897160 4.409801 12.199401 2.423938 9.886082 29 C 9.100158 4.955239 10.985594 2.424430 8.681791 30 C 10.010144 5.216334 12.154661 2.801100 9.716600 31 C 11.236152 6.621422 13.424529 4.229822 10.792529 32 H 4.930142 4.212457 4.835371 5.685514 6.023396 33 H 3.204906 3.814903 6.126655 4.638959 3.869540 34 H 2.645420 4.587725 5.111643 6.034187 4.133730 35 H 6.388389 4.860811 5.730778 4.884351 6.510183 36 H 6.128437 5.779454 4.318533 6.387743 6.558242 37 H 6.990518 4.636660 5.932658 5.352255 7.578214 38 H 3.678116 5.655556 5.122435 5.609577 3.143103 39 H 4.679327 7.269669 3.373134 7.411562 4.271889 40 H 4.997360 8.505796 2.161842 9.976025 6.280263 41 H 5.756653 9.426393 2.144062 9.831601 5.516545 42 H 1.081221 6.931542 5.128246 8.198148 3.147717 43 H 7.601014 1.080640 9.813833 2.947279 8.460984 44 H 3.133524 8.476914 6.176833 8.503708 1.081383 45 H 9.019539 2.730976 11.340581 2.164020 9.448746 46 H 7.351800 4.035937 8.845531 2.145650 7.018450 47 H 10.754784 5.070998 13.190500 3.407457 10.803988 48 H 9.422002 5.897058 11.138255 3.408126 8.776329 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136428 8.072411 7.514960 8.387776 33 H 5.721147 4.944212 6.821108 6.181782 7.024331 34 H 7.062267 6.492061 8.281291 7.799365 8.611945 35 H 6.220038 4.672097 7.159057 5.857739 7.008478 36 H 7.680654 6.352819 8.737935 7.591619 8.703929 37 H 6.509311 5.543295 7.605425 6.793176 7.733985 38 H 6.934324 5.261411 7.787774 6.336988 7.532059 39 H 8.798640 7.011785 9.683942 8.086952 9.371948 40 H 11.143497 10.233290 12.379586 11.563777 12.577499 41 H 11.211142 9.483310 12.144319 10.562407 11.853843 42 H 9.180966 8.513994 10.297807 9.706062 10.541643 43 H 2.920385 4.319169 4.255578 5.319337 5.297540 44 H 9.627784 8.152983 10.338852 8.975399 10.043404 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341336 3.261743 0.000000 34 H 9.973382 2.603377 1.780094 0.000000 35 H 8.249917 3.058834 4.249793 4.735873 0.000000 36 H 9.982302 2.499365 4.712259 4.526215 1.776515 37 H 9.042492 2.476771 4.853560 4.871832 1.774489 38 H 8.699076 4.031753 2.587879 3.459652 3.476231 39 H 10.520373 4.305860 4.524069 4.585746 3.527385 40 H 13.934705 4.492636 6.144181 4.649094 6.449374 41 H 12.998067 5.792901 6.597534 6.122850 5.550071 42 H 11.814077 4.889317 3.590348 2.545345 6.820983 43 H 6.631975 5.145994 4.654051 5.368062 5.917951 44 H 11.022304 6.955344 4.763076 5.185874 7.106255 45 H 4.580463 6.837742 5.915706 7.074721 6.688147 46 H 4.597401 5.567252 4.465492 5.991540 3.809935 47 H 2.673270 8.950976 7.705410 9.117839 8.180194 48 H 2.674341 8.044101 6.678996 8.328895 6.072671 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977423 4.811925 0.000000 39 H 3.143796 4.689566 2.417420 0.000000 40 H 4.950459 6.148080 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772281 2.500857 4.298288 42 H 6.392280 7.163622 4.507816 5.346322 4.632104 43 H 6.816168 5.599042 6.648978 8.330257 9.345331 44 H 7.241571 8.324757 3.667312 4.655987 7.096516 45 H 7.994195 6.725721 7.455415 9.302786 11.180643 46 H 5.517968 4.926153 4.358829 5.995198 9.476980 47 H 9.725448 8.521576 8.815302 10.740897 13.282387 48 H 7.835158 7.203292 6.429943 8.063320 11.906443 41 42 43 44 45 41 H 0.000000 42 H 6.217325 0.000000 43 H 10.471575 7.594984 0.000000 44 H 5.780932 4.164694 9.283708 0.000000 45 H 11.649245 9.216799 2.258562 10.095847 0.000000 46 H 8.464605 7.965523 4.788845 7.408666 4.295500 47 H 13.195288 11.108166 4.705748 11.263799 2.454264 48 H 10.506712 10.117336 6.341165 8.950971 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317656231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3448 3150. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000425 -0.000002336 -0.000001629 2 9 0.000000344 -0.000001730 -0.000000362 3 9 -0.000000141 0.000000992 0.000000283 4 8 -0.000000211 0.000001074 0.000000420 5 7 0.000000064 -0.000000860 0.000002272 6 7 0.000000223 -0.000000116 -0.000001088 7 7 -0.000000135 0.000000304 0.000002731 8 7 0.000000030 -0.000000790 0.000003949 9 7 -0.000000255 0.000001885 -0.000000504 10 6 0.000000086 0.000000046 0.000000134 11 6 0.000000098 -0.000000241 -0.000001159 12 6 0.000000123 -0.000000966 0.000001037 13 6 -0.000000027 0.000000332 0.000000087 14 6 -0.000000010 0.000000752 -0.000002106 15 6 0.000000233 -0.000000847 -0.000001186 16 6 0.000000010 -0.000000690 0.000000143 17 6 -0.000000365 0.000001446 0.000000332 18 6 0.000000064 -0.000000898 -0.000001350 19 6 0.000000125 -0.000000392 -0.000000001 20 6 -0.000000369 0.000001669 0.000000519 21 6 0.000000072 -0.000001328 0.000003034 22 6 0.000000531 -0.000002037 -0.000001500 23 6 -0.000000159 0.000000793 0.000000046 24 6 0.000000106 -0.000000287 -0.000001089 25 6 -0.000000316 0.000000187 0.000004037 26 6 0.000000222 -0.000000955 -0.000001305 27 6 -0.000000140 0.000000913 -0.000000701 28 6 0.000000158 -0.000000384 -0.000001129 29 6 -0.000000241 0.000001468 -0.000000539 30 6 -0.000000099 0.000000841 -0.000000806 31 6 -0.000000349 0.000001345 -0.000000562 32 1 0.000000224 -0.000001005 -0.000001479 33 1 0.000000153 -0.000001090 0.000001078 34 1 0.000000287 -0.000001898 0.000000761 35 1 -0.000000197 0.000001525 -0.000001788 36 1 -0.000000131 0.000001158 -0.000002048 37 1 0.000000029 0.000000530 -0.000002993 38 1 -0.000000274 0.000001147 0.000001394 39 1 -0.000000399 0.000002144 0.000000622 40 1 0.000000198 -0.000001131 -0.000000235 41 1 -0.000000495 0.000002587 0.000000685 42 1 0.000000266 -0.000002258 0.000002751 43 1 0.000000587 -0.000002788 -0.000001637 44 1 -0.000000350 0.000000841 0.000004606 45 1 0.000000414 -0.000001880 -0.000001625 46 1 -0.000000212 0.000001404 -0.000000514 47 1 0.000000226 -0.000000889 -0.000001344 48 1 -0.000000424 0.000002413 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004606 RMS 0.000001254 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 0.000000028 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= -9.09D-11 DEPred=-2.08D-11 R= 4.37D+00 Trust test= 4.37D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00081 0.00202 0.00300 0.00325 0.00492 Eigenvalues --- 0.00557 0.00973 0.01211 0.01453 0.01569 Eigenvalues --- 0.01810 0.01874 0.01941 0.02067 0.02081 Eigenvalues --- 0.02133 0.02137 0.02150 0.02175 0.02192 Eigenvalues --- 0.02195 0.02206 0.02212 0.02236 0.02246 Eigenvalues --- 0.02262 0.02270 0.02277 0.02293 0.02450 Eigenvalues --- 0.02516 0.02553 0.02854 0.02924 0.03836 Eigenvalues --- 0.04602 0.04932 0.05498 0.05609 0.05691 Eigenvalues --- 0.05762 0.05814 0.06276 0.06599 0.06758 Eigenvalues --- 0.07201 0.07942 0.08459 0.09291 0.11683 Eigenvalues --- 0.13344 0.14640 0.15802 0.15971 0.15999 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16016 Eigenvalues --- 0.16040 0.16068 0.16151 0.16863 0.17315 Eigenvalues --- 0.17608 0.18780 0.19899 0.21981 0.22385 Eigenvalues --- 0.22698 0.23131 0.23443 0.23773 0.24192 Eigenvalues --- 0.24472 0.24707 0.24938 0.25016 0.25023 Eigenvalues --- 0.25332 0.25738 0.25853 0.26510 0.27341 Eigenvalues --- 0.28585 0.29014 0.29764 0.30516 0.31170 Eigenvalues --- 0.32318 0.32927 0.34409 0.34437 0.34478 Eigenvalues --- 0.34527 0.34792 0.34816 0.35026 0.35192 Eigenvalues --- 0.35403 0.35416 0.35453 0.35496 0.35550 Eigenvalues --- 0.35620 0.35646 0.35843 0.36020 0.36088 Eigenvalues --- 0.36814 0.41172 0.41804 0.42404 0.42710 Eigenvalues --- 0.43005 0.44806 0.45072 0.45846 0.46427 Eigenvalues --- 0.46772 0.47022 0.47573 0.47707 0.47761 Eigenvalues --- 0.48671 0.48859 0.50180 0.50602 0.52417 Eigenvalues --- 0.53570 0.54309 0.56250 0.57610 0.61384 Eigenvalues --- 0.64911 0.66994 1.26323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-9.82667155D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74216 0.25784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 0.00000 0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 0.00000 0.00000 2.64754 R50 2.05010 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0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 -0.00000 0.00000 0.00000 0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D85 0.00174 -0.00000 -0.00000 0.00000 0.00000 0.00175 D86 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D87 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D88 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D89 -3.04737 0.00000 0.00000 -0.00000 0.00000 -3.04736 D90 0.09481 0.00000 0.00000 -0.00000 0.00000 0.09481 D91 0.09872 0.00000 0.00000 -0.00000 0.00000 0.09872 D92 -3.04230 0.00000 0.00000 -0.00000 0.00000 -3.04229 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 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 0.000009 0.000004 NO Predicted change in Energy=-2.672951D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709272 2.571364 2 9 0 -3.564333 -1.101382 1.742721 3 9 0 -7.000656 -1.092416 -1.427743 4 8 0 -0.861640 0.273333 -1.259786 5 7 0 -2.120097 2.033935 0.719868 6 7 0 1.546555 -1.026234 0.237133 7 7 0 -1.816557 2.732717 -0.393788 8 7 0 -3.499021 3.732981 0.722367 9 7 0 8.638073 0.955693 -1.671400 10 6 0 -1.551098 -0.214864 -0.139025 11 6 0 -0.886723 -1.567966 0.262910 12 6 0 -1.421554 0.801590 1.018295 13 6 0 -3.028170 -0.455073 -0.473508 14 6 0 -0.802802 -2.519051 -0.932065 15 6 0 0.476094 -1.389258 0.874509 16 6 0 -3.962145 -0.883086 0.470039 17 6 0 -3.505826 -0.255415 -1.770190 18 6 0 2.646859 -0.972232 1.061826 19 6 0 -5.298108 -1.104225 0.181640 20 6 0 -4.838133 -0.464449 -2.111030 21 6 0 -3.125342 2.640820 1.368304 22 6 0 2.399013 -1.310566 2.369016 23 6 0 -5.713731 -0.885733 -1.123069 24 6 0 3.941207 -0.567678 0.495451 25 6 0 -2.673262 3.739746 -0.348548 26 6 0 5.121317 -0.598896 1.252630 27 6 0 4.005413 -0.137024 -0.837300 28 6 0 6.329456 -0.207871 0.701075 29 6 0 5.208896 0.255641 -1.400062 30 6 0 6.380263 0.223333 -0.632141 31 6 0 7.625032 0.627053 -1.205559 32 1 0 -1.531940 -2.012258 1.027364 33 1 0 -0.362457 1.029544 1.164173 34 1 0 -1.834805 0.404883 1.945663 35 1 0 -0.143714 -2.105451 -1.696715 36 1 0 -1.792610 -2.678745 -1.367354 37 1 0 -0.405886 -3.486458 -0.613710 38 1 0 -1.052406 1.228929 -1.322057 39 1 0 -2.797166 0.066038 -2.525143 40 1 0 -5.986651 -1.434906 0.949968 41 1 0 -5.197083 -0.306509 -3.121712 42 1 0 -3.540227 2.262353 2.292248 43 1 0 3.081812 -1.342836 3.205991 44 1 0 -2.693199 4.502180 -1.115155 45 1 0 5.103092 -0.937986 2.283153 46 1 0 3.093015 -0.114442 -1.422611 47 1 0 7.237084 -0.236627 1.294426 48 1 0 5.248637 0.588953 -2.431689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603971 4.267252 6.291342 0.000000 5 N 5.065629 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328566 8.708100 3.119142 4.800209 7 N 5.924175 4.724374 6.524997 2.776758 1.349319 8 N 7.146094 4.941302 6.337892 4.780573 2.188195 9 N 9.347200 12.836919 15.774155 9.533079 11.073346 10 C 3.855034 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663279 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915613 4.097599 6.379214 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249029 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249736 9.964283 4.387583 5.646047 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946987 3.786421 6.064073 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129210 5.858987 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627165 11.121977 5.182229 6.599860 25 C 7.065177 5.348266 6.575773 4.016011 2.087414 26 C 4.701655 8.713966 12.424580 6.547426 7.723582 27 C 4.970653 8.055281 11.063225 4.902560 6.682792 28 C 6.075740 9.988516 13.527977 7.469163 8.741910 29 C 6.288125 9.417438 12.283777 6.072182 7.833937 30 C 6.762371 10.309697 13.468971 7.269223 8.795586 31 C 8.187135 11.699647 14.728091 8.494213 10.032653 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272991 3.889419 7.435484 2.587782 2.072561 34 H 3.395218 2.302453 6.348842 3.352500 2.058586 35 H 4.378018 4.953637 6.936587 2.522884 5.184639 36 H 4.785773 3.911476 5.444614 3.097263 5.164600 37 H 3.825247 4.606207 7.062937 3.842025 5.932258 38 H 5.199044 4.597064 6.386038 0.976439 2.440789 39 H 6.456632 4.490666 4.496179 2.321715 3.855014 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753846 5.450069 42 H 5.850905 3.408413 6.088298 4.873189 2.131038 43 H 2.446998 6.809604 11.099116 6.173005 6.681561 44 H 8.000523 6.350295 7.067630 4.610712 3.128576 45 H 4.433103 8.685794 12.660778 7.042567 7.965591 46 H 4.898829 7.437316 10.140940 3.976957 6.031773 47 H 6.776344 10.845248 14.520875 8.507256 9.645850 48 H 7.111680 9.897039 12.404841 6.229643 8.143618 6 7 8 9 10 6 N 0.000000 7 N 5.083138 0.000000 8 N 6.952943 2.253224 0.000000 9 N 7.606587 10.681264 12.678821 0.000000 10 C 3.224170 2.970455 4.485742 10.370033 0.000000 11 C 2.492986 4.448788 5.927499 10.041522 1.560074 12 C 3.572229 2.424718 3.605066 10.414139 1.545752 13 C 4.664691 3.411212 4.380824 11.812131 1.533402 14 C 3.019107 5.375733 7.006757 10.087150 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646099 12.912488 2.575000 17 C 5.490907 3.698249 4.703212 12.204541 2.546233 18 C 1.376119 5.980597 7.747652 6.861637 4.431534 19 C 6.845332 5.212911 5.189187 14.208947 3.864437 20 C 6.825959 4.722363 5.238300 13.557958 3.841314 21 C 6.045945 2.196891 1.322757 12.266107 3.592383 22 C 2.313537 6.461598 7.933198 7.770891 4.805644 23 C 7.387939 5.367774 5.444548 14.479841 4.329657 24 C 2.451807 6.695909 8.596753 5.392259 5.540077 25 C 6.392530 1.322913 1.352326 11.723787 4.116078 26 C 3.740692 7.870478 9.662120 4.830556 6.826808 27 C 2.826850 6.505955 8.586387 4.832318 5.600755 28 C 4.874536 8.729451 10.589133 3.508879 7.925210 29 C 4.211455 7.517013 9.613762 3.510407 6.892685 30 C 5.067721 8.575645 10.571310 2.591161 7.958748 31 C 6.462399 9.707543 11.709323 1.162439 9.276189 32 H 3.327738 4.961398 6.080313 10.932577 2.142769 33 H 2.954649 2.728085 4.164349 9.436920 2.158644 34 H 4.049785 3.300329 3.916926 11.093588 2.193285 35 H 2.785944 5.282414 7.155232 9.300055 2.825146 36 H 4.056500 5.498393 6.956221 11.049920 2.763662 37 H 3.254022 6.380948 7.966988 10.131367 3.498595 38 H 3.777755 1.925354 4.054118 9.700623 1.932045 39 H 5.262237 3.551823 4.948272 11.501524 2.706502 40 H 7.577885 6.046854 5.739962 15.048890 4.727424 41 H 7.568124 5.301549 5.829052 13.968110 4.711478 42 H 6.396378 3.225999 2.151504 12.873572 4.000541 43 H 3.357286 7.318645 8.674081 7.742365 5.824544 44 H 7.097010 2.102349 2.148838 11.886324 4.950528 45 H 4.104015 8.277778 9.912131 5.632104 7.118153 46 H 2.444925 5.767902 7.928338 5.652853 4.819281 47 H 5.841530 9.676543 11.460759 3.490059 8.904347 48 H 4.841162 7.659355 9.816033 3.492967 7.220722 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438504 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822604 20 C 4.739935 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569724 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935946 5.559448 7.037313 5.324592 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165646 6.695179 8.331529 6.599627 4.727129 27 C 5.214504 5.811729 7.050162 5.366746 4.117581 28 C 7.356296 7.822902 9.434295 7.673187 5.973910 29 C 6.576290 7.078797 8.319427 6.637654 5.502616 30 C 7.537836 7.995416 9.434194 7.694612 6.303147 31 C 8.912042 9.317548 10.733015 9.000064 7.713593 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541197 1.090941 2.740126 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871508 3.911011 6.383691 5.610265 43 H 4.945876 5.446548 7.187400 5.796311 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352649 6.870006 8.599407 6.907748 4.857678 46 H 4.559828 5.213297 6.203688 4.604365 3.708126 47 H 8.296550 8.725030 10.418674 8.649075 6.871381 48 H 7.039588 7.512592 8.569130 6.966238 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287551 6.816626 4.489370 4.968109 22 C 6.652306 7.287900 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790310 1.469619 9.260200 9.158669 25 C 4.868458 4.321522 7.245384 5.534887 5.046610 26 C 9.121539 9.147842 2.509727 10.486506 10.512989 27 C 8.108496 7.569875 2.479904 9.408997 8.940800 28 C 10.316314 10.141113 3.778348 11.673625 11.519063 29 C 9.428783 8.737536 3.759335 10.712056 10.097861 30 C 10.459654 9.962887 4.270505 11.781724 11.336339 31 C 11.804694 11.180051 5.699207 13.112178 12.543594 32 H 2.737067 3.848251 4.306414 3.965324 4.814161 33 H 4.134940 4.488026 3.615739 5.466169 5.743749 34 H 2.891696 4.127453 4.771050 4.169371 5.121765 35 H 4.557347 3.838206 4.084242 5.576599 4.990202 36 H 3.362630 2.994980 5.340598 4.143309 3.838146 37 H 4.538616 4.624577 4.295114 5.499224 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410365 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659542 4.779513 7.089182 4.344958 5.339369 43 H 7.570610 8.327175 2.219003 8.912166 9.579552 44 H 5.755359 4.870744 7.951393 6.316566 5.500901 45 H 9.244940 9.539861 2.743336 10.612679 10.879386 46 H 7.344945 6.609492 2.665950 8.600247 7.968660 47 H 11.248122 11.171497 4.654609 12.614360 12.548303 48 H 9.768593 8.819929 4.627223 10.996826 10.146694 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034211 8.842611 0.000000 24 C 7.809766 2.537811 9.794825 0.000000 25 C 2.087964 7.656290 5.589222 7.938352 0.000000 26 C 8.860955 3.027165 11.096148 1.402481 9.063280 27 C 7.964218 3.773351 9.752128 1.402074 7.737760 28 C 9.897144 4.409801 12.199400 2.423938 9.886067 29 C 9.100135 4.955239 10.985592 2.424430 8.681767 30 C 10.010123 5.216334 12.154660 2.801100 9.716579 31 C 11.236128 6.621422 13.424527 4.229821 10.792506 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814902 6.126655 4.638947 3.869540 34 H 2.645420 4.587723 5.111642 6.034177 4.133730 35 H 6.388391 4.860809 5.730784 4.884354 6.510185 36 H 6.128439 5.779453 4.318536 6.387746 6.558242 37 H 6.990520 4.636660 5.932659 5.352263 7.578215 38 H 3.678116 5.655559 5.122436 5.609573 3.143103 39 H 4.679330 7.269671 3.373134 7.411562 4.271891 40 H 4.997363 8.505793 2.161842 9.976022 6.280264 41 H 5.756657 9.426394 2.144062 9.831603 5.516547 42 H 1.081222 6.931538 5.128251 8.198134 3.147717 43 H 7.601012 1.080640 9.813832 2.947279 8.460985 44 H 3.133524 8.476915 6.176835 8.503696 1.081383 45 H 9.019531 2.730976 11.340580 2.164020 9.448741 46 H 7.351778 4.035937 8.845530 2.145650 7.018428 47 H 10.754769 5.070998 13.190499 3.407457 10.803975 48 H 9.421976 5.897058 11.138254 3.408126 8.776300 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136428 8.072412 7.514961 8.387776 33 H 5.721138 4.944195 6.821096 6.181763 7.024315 34 H 7.062258 6.492048 8.281281 7.799350 8.611932 35 H 6.220039 4.672103 7.159059 5.857746 7.008483 36 H 7.680656 6.352824 8.737939 7.591625 8.703933 37 H 6.509317 5.543307 7.605433 6.793189 7.733997 38 H 6.934321 5.261402 7.787769 6.336977 7.532051 39 H 8.798641 7.011785 9.683942 8.086951 9.371948 40 H 11.143494 10.233287 12.379582 11.563773 12.577496 41 H 11.211143 9.483311 12.144321 10.562409 11.853845 42 H 9.180953 8.513974 10.297790 9.706039 10.541621 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627774 8.152963 10.338838 8.975375 10.043383 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341319 3.261744 0.000000 34 H 9.973368 2.603377 1.780094 0.000000 35 H 8.249923 3.058834 4.249791 4.735872 0.000000 36 H 9.982307 2.499366 4.712258 4.526215 1.776515 37 H 9.042505 2.476770 4.853559 4.871831 1.774490 38 H 8.699066 4.031753 2.587880 3.459652 3.476231 39 H 10.520373 4.305859 4.524070 4.585745 3.527389 40 H 13.934701 4.492635 6.144181 4.649093 6.449378 41 H 12.998069 5.792900 6.597534 6.122849 5.550077 42 H 11.814053 4.889320 3.590347 2.545345 6.820985 43 H 6.631974 5.145994 4.654052 5.368060 5.917949 44 H 11.022280 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837742 5.915701 7.074716 6.688146 46 H 4.597401 5.567253 4.465472 5.991525 3.809943 47 H 2.673270 8.950977 7.705400 9.117829 8.180196 48 H 2.674341 8.044102 6.678975 8.328879 6.072680 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950464 6.148081 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392284 7.163624 4.507817 5.346325 4.632109 43 H 6.816167 5.599042 6.648982 8.330259 9.345327 44 H 7.241570 8.324757 3.667312 4.655988 7.096517 45 H 7.994195 6.725724 7.455415 9.302788 11.180640 46 H 5.517975 4.926167 4.358816 5.995197 9.476977 47 H 9.725451 8.521583 8.815299 10.740898 13.282383 48 H 7.835165 7.203308 6.429930 8.063319 11.906439 41 42 43 44 45 41 H 0.000000 42 H 6.217330 0.000000 43 H 10.471576 7.594980 0.000000 44 H 5.780934 4.164694 9.283710 0.000000 45 H 11.649246 9.216789 2.258562 10.095843 0.000000 46 H 8.464606 7.965503 4.788845 7.408643 4.295500 47 H 13.195290 11.108149 4.705748 11.263786 2.454264 48 H 10.506714 10.117310 6.341165 8.950941 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320002152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1633 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3305 2878. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000360 -0.000002326 -0.000001428 2 9 0.000000343 -0.000001755 -0.000000317 3 9 -0.000000053 0.000000991 0.000000292 4 8 -0.000000203 0.000001025 0.000000452 5 7 0.000000265 -0.000000995 0.000002209 6 7 0.000000248 -0.000000196 -0.000000898 7 7 -0.000000115 0.000000465 0.000002723 8 7 0.000000160 -0.000000813 0.000003804 9 7 -0.000000282 0.000001852 -0.000000501 10 6 0.000000196 0.000000099 0.000000077 11 6 0.000000151 -0.000000360 -0.000001192 12 6 0.000000138 -0.000001021 0.000001024 13 6 0.000000124 0.000000360 0.000000164 14 6 -0.000000031 0.000000785 -0.000002079 15 6 0.000000367 -0.000000700 -0.000001402 16 6 -0.000000035 -0.000000719 0.000000293 17 6 -0.000000557 0.000001464 0.000000068 18 6 0.000000028 -0.000000833 -0.000001484 19 6 -0.000000021 -0.000000408 -0.000000146 20 6 -0.000000351 0.000001661 0.000000595 21 6 -0.000000191 -0.000001106 0.000003005 22 6 0.000000582 -0.000002017 -0.000001637 23 6 -0.000000142 0.000000804 0.000000040 24 6 0.000000037 -0.000000309 -0.000001067 25 6 -0.000000444 0.000000133 0.000004159 26 6 0.000000100 -0.000000938 -0.000001344 27 6 -0.000000152 0.000000865 -0.000000586 28 6 0.000000147 -0.000000423 -0.000001021 29 6 -0.000000400 0.000001446 -0.000000606 30 6 -0.000000152 0.000000810 -0.000000779 31 6 -0.000000119 0.000001438 -0.000000654 32 1 0.000000182 -0.000001025 -0.000001452 33 1 0.000000187 -0.000001088 0.000001070 34 1 0.000000250 -0.000001909 0.000000821 35 1 -0.000000189 0.000001533 -0.000001802 36 1 -0.000000158 0.000001145 -0.000002062 37 1 0.000000037 0.000000536 -0.000003001 38 1 -0.000000311 0.000001160 0.000001412 39 1 -0.000000378 0.000002164 0.000000637 40 1 0.000000229 -0.000001138 -0.000000213 41 1 -0.000000465 0.000002589 0.000000724 42 1 0.000000260 -0.000002320 0.000002802 43 1 0.000000579 -0.000002805 -0.000001614 44 1 -0.000000343 0.000000811 0.000004646 45 1 0.000000436 -0.000001859 -0.000001612 46 1 -0.000000174 0.000001400 -0.000000519 47 1 0.000000259 -0.000000877 -0.000001327 48 1 -0.000000398 0.000002403 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004646 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000063 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 54 DE= 7.96D-11 DEPred=-2.67D-12 R=-2.98D+01 Trust test=-2.98D+01 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00047 0.00136 0.00284 0.00358 0.00572 Eigenvalues --- 0.00585 0.00974 0.01222 0.01485 0.01574 Eigenvalues --- 0.01825 0.01921 0.01975 0.02069 0.02080 Eigenvalues --- 0.02136 0.02145 0.02162 0.02176 0.02194 Eigenvalues --- 0.02195 0.02209 0.02212 0.02237 0.02248 Eigenvalues --- 0.02263 0.02274 0.02281 0.02297 0.02455 Eigenvalues --- 0.02519 0.02555 0.02832 0.02903 0.03888 Eigenvalues --- 0.04868 0.04934 0.05518 0.05624 0.05692 Eigenvalues --- 0.05752 0.05851 0.06318 0.06624 0.06851 Eigenvalues --- 0.07466 0.08124 0.08504 0.09348 0.12553 Eigenvalues --- 0.14219 0.14789 0.15822 0.15969 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16012 0.16015 Eigenvalues --- 0.16045 0.16106 0.16243 0.16924 0.17395 Eigenvalues --- 0.17676 0.18910 0.20275 0.21990 0.22401 Eigenvalues --- 0.22741 0.23198 0.23464 0.23966 0.24177 Eigenvalues --- 0.24545 0.24698 0.24955 0.25006 0.25040 Eigenvalues --- 0.25499 0.25768 0.25883 0.26584 0.27344 Eigenvalues --- 0.28603 0.28965 0.29756 0.30648 0.31562 Eigenvalues --- 0.32418 0.33128 0.34402 0.34467 0.34477 Eigenvalues --- 0.34499 0.34791 0.35022 0.35136 0.35323 Eigenvalues --- 0.35403 0.35418 0.35466 0.35517 0.35549 Eigenvalues --- 0.35627 0.35681 0.35875 0.36036 0.36103 Eigenvalues --- 0.37185 0.41409 0.41774 0.42563 0.43031 Eigenvalues --- 0.43174 0.44838 0.45200 0.45845 0.46417 Eigenvalues --- 0.46768 0.47566 0.47711 0.47740 0.48345 Eigenvalues --- 0.48779 0.49554 0.50015 0.50655 0.52701 Eigenvalues --- 0.53616 0.54494 0.56738 0.57523 0.61731 Eigenvalues --- 0.65100 0.67046 1.27143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.03806895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40317 0.59683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 -0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 -0.00000 0.00000 -0.00000 2.62036 R35 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 -0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 -0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 -0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 -0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 -0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79091 0.00000 -0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 -0.00000 0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 -0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 0.00000 -0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 -0.00000 0.00000 -0.00000 0.00000 1.94539 A26 1.90676 0.00000 -0.00000 0.00000 0.00000 1.90676 A27 2.14776 0.00000 0.00000 -0.00000 0.00000 2.14776 A28 2.10566 -0.00000 -0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 -0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 0.00000 -0.00000 0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 -0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 -0.00000 0.00000 -0.00000 1.89684 A35 1.89180 0.00000 -0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 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1.92752 A55 2.14395 -0.00000 -0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 0.00000 -0.00000 0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 0.00000 -0.00000 2.08537 A62 2.12863 0.00000 -0.00000 0.00000 0.00000 2.12863 A63 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 -0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 -0.00000 0.00000 0.00000 2.00282 A67 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 -0.00000 -0.00000 0.00000 -0.00000 2.15755 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 -0.00000 -0.00000 0.00000 0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.906536D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709255 2.571369 2 9 0 -3.564336 -1.101387 1.742719 3 9 0 -7.000650 -1.092424 -1.427755 4 8 0 -0.861639 0.273342 -1.259779 5 7 0 -2.120106 2.033936 0.719874 6 7 0 1.546557 -1.026231 0.237134 7 7 0 -1.816564 2.732722 -0.393779 8 7 0 -3.499039 3.732976 0.722370 9 7 0 8.638079 0.955671 -1.671410 10 6 0 -1.551098 -0.214859 -0.139021 11 6 0 -0.886721 -1.567961 0.262914 12 6 0 -1.421560 0.801593 1.018302 13 6 0 -3.028169 -0.455071 -0.473508 14 6 0 -0.802799 -2.519044 -0.932062 15 6 0 0.476096 -1.389250 0.874512 16 6 0 -3.962145 -0.883089 0.470036 17 6 0 -3.505822 -0.255413 -1.770191 18 6 0 2.646861 -0.972226 1.061827 19 6 0 -5.298107 -1.104231 0.181633 20 6 0 -4.838128 -0.464449 -2.111035 21 6 0 -3.125358 2.640816 1.368306 22 6 0 2.399015 -1.310552 2.369018 23 6 0 -5.713727 -0.885738 -1.123078 24 6 0 3.941210 -0.567678 0.495450 25 6 0 -2.673274 3.739747 -0.348541 26 6 0 5.121321 -0.598899 1.252627 27 6 0 4.005416 -0.137026 -0.837302 28 6 0 6.329461 -0.207880 0.701069 29 6 0 5.208899 0.255633 -1.400066 30 6 0 6.380268 0.223322 -0.632147 31 6 0 7.625037 0.627036 -1.205567 32 1 0 -1.531937 -2.012254 1.027368 33 1 0 -0.362464 1.029550 1.164182 34 1 0 -1.834812 0.404884 1.945668 35 1 0 -0.143712 -2.105443 -1.696712 36 1 0 -1.792607 -2.678741 -1.367350 37 1 0 -0.405879 -3.486451 -0.613708 38 1 0 -1.052407 1.228937 -1.322048 39 1 0 -2.797161 0.066044 -2.525141 40 1 0 -5.986651 -1.434916 0.949958 41 1 0 -5.197075 -0.306508 -3.121718 42 1 0 -3.540246 2.262344 2.292247 43 1 0 3.081814 -1.342818 3.205994 44 1 0 -2.693210 4.502182 -1.115147 45 1 0 5.103096 -0.937988 2.283151 46 1 0 3.093018 -0.114441 -1.422612 47 1 0 7.237090 -0.236639 1.294419 48 1 0 5.248640 0.588944 -2.431694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432253 0.000000 3 F 8.740795 4.675493 0.000000 4 O 4.603966 4.267253 6.291342 0.000000 5 N 5.065623 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328571 8.708099 3.119142 4.800217 7 N 5.924168 4.724375 6.524998 2.776759 1.349319 8 N 7.146089 4.941300 6.337886 4.780571 2.188195 9 N 9.347200 12.836928 15.774153 9.533082 11.073367 10 C 3.855031 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663273 2.955944 6.379400 2.404623 1.447652 13 C 5.009700 2.369992 4.134902 2.417160 2.905838 14 C 3.915616 4.097597 6.379210 2.812166 5.019345 15 C 1.747908 4.142673 7.828810 3.018103 4.299114 16 C 5.222583 1.351158 3.588586 3.733996 3.458983 17 C 6.249029 3.613812 3.609941 2.744413 3.655373 18 C 2.535927 6.249742 9.964283 4.387581 5.646054 19 C 6.528532 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652270 21 C 5.946983 3.786419 6.064068 4.199546 1.341379 22 C 1.711330 5.999797 10.139861 5.129206 5.858988 23 C 7.487972 3.588757 1.338551 4.990483 4.983481 24 C 3.976784 7.627172 11.121977 5.182229 6.599872 25 C 7.065170 5.348265 6.575771 4.016011 2.087414 26 C 4.701654 8.713973 12.424580 6.547426 7.723595 27 C 4.970653 8.055287 11.063223 4.902561 6.682806 28 C 6.075740 9.988524 13.527977 7.469164 8.741927 29 C 6.288124 9.417445 12.283775 6.072185 7.833954 30 C 6.762371 10.309704 13.468970 7.269225 8.795604 31 C 8.187135 11.699655 14.728090 8.494216 10.032672 32 H 2.769454 2.339242 6.064696 3.302164 4.100263 33 H 3.272983 3.889419 7.435484 2.587782 2.072561 34 H 3.395215 2.302454 6.348842 3.352500 2.058586 35 H 4.378021 4.953634 6.936580 2.522884 5.184639 36 H 4.785776 3.911471 5.444609 3.097267 5.164599 37 H 3.825253 4.606206 7.062935 3.842026 5.932258 38 H 5.199037 4.597064 6.386038 0.976439 2.440789 39 H 6.456630 4.490667 4.496179 2.321715 3.855013 40 H 6.931665 2.570471 2.607492 5.836680 5.199619 41 H 8.349398 5.192342 2.596162 4.753846 5.450068 42 H 5.850903 3.408408 6.088291 4.873187 2.131038 43 H 2.446998 6.809610 11.099118 6.173000 6.681560 44 H 8.000516 6.350295 7.067629 4.610712 3.128576 45 H 4.433103 8.685801 12.660780 7.042565 7.965602 46 H 4.898829 7.437321 10.140937 3.976958 6.031785 47 H 6.776344 10.845256 14.520876 8.507257 9.645866 48 H 7.111680 9.897045 12.404838 6.229647 8.143636 6 7 8 9 10 6 N 0.000000 7 N 5.083145 0.000000 8 N 6.952952 2.253224 0.000000 9 N 7.606587 10.681283 12.678850 0.000000 10 C 3.224172 2.970456 4.485741 10.370038 0.000000 11 C 2.492986 4.448789 5.927498 10.041521 1.560074 12 C 3.572237 2.424718 3.605066 10.414155 1.545752 13 C 4.664692 3.411212 4.380820 11.812134 1.533402 14 C 3.019103 5.375734 7.006755 10.087143 2.549144 15 C 1.297660 4.884209 6.485526 8.865571 2.552637 16 C 5.515481 4.292294 4.646095 12.912493 2.575000 17 C 5.490906 3.698250 4.703207 12.204541 2.546234 18 C 1.376119 5.980601 7.747661 6.861637 4.431535 19 C 6.845334 5.212912 5.189183 14.208950 3.864438 20 C 6.825958 4.722364 5.238294 13.557956 3.841314 21 C 6.045955 2.196891 1.322757 12.266134 3.592382 22 C 2.313537 6.461596 7.933201 7.770891 4.805642 23 C 7.387939 5.367776 5.444542 14.479841 4.329657 24 C 2.451807 6.695918 8.596768 5.392259 5.540079 25 C 6.392537 1.322913 1.352325 11.723812 4.116077 26 C 3.740691 7.870489 9.662138 4.830556 6.826811 27 C 2.826851 6.505967 8.586404 4.832318 5.600759 28 C 4.874536 8.729464 10.589155 3.508879 7.925214 29 C 4.211455 7.517028 9.613784 3.510407 6.892689 30 C 5.067721 8.575661 10.571334 2.591161 7.958753 31 C 6.462399 9.707561 11.709350 1.162439 9.276194 32 H 3.327738 4.961398 6.080311 10.932576 2.142769 33 H 2.954660 2.728084 4.164350 9.436939 2.158644 34 H 4.049794 3.300329 3.916926 11.093605 2.193285 35 H 2.785942 5.282415 7.155230 9.300049 2.825145 36 H 4.056498 5.498395 6.956217 11.049915 2.763663 37 H 3.254016 6.380949 7.966986 10.131355 3.498595 38 H 3.777757 1.925354 4.054117 9.700632 1.932044 39 H 5.262235 3.551823 4.948267 11.501522 2.706502 40 H 7.577887 6.046856 5.739958 15.048894 4.727424 41 H 7.568121 5.301550 5.829045 13.968106 4.711478 42 H 6.396388 3.225999 2.151505 12.873600 4.000538 43 H 3.357286 7.318641 8.674083 7.742364 5.824542 44 H 7.097016 2.102349 2.148838 11.886349 4.950527 45 H 4.104015 8.277786 9.912147 5.632104 7.118155 46 H 2.444925 5.767913 7.928352 5.652853 4.819285 47 H 5.841530 9.676557 11.460783 3.490060 8.904351 48 H 4.841162 7.659373 9.816055 3.492967 7.220727 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824094 4.485285 17 C 3.565948 3.638283 1.396211 3.623923 4.912811 18 C 3.671426 4.438511 5.901752 4.274154 2.218382 19 C 4.436438 4.399977 2.450151 4.842501 5.822606 20 C 4.739935 4.802972 2.440806 4.679232 6.165202 21 C 4.893586 2.531437 3.603642 6.108202 5.427313 22 C 3.911266 4.569725 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178938 6.523634 24 C 4.935945 5.559458 7.037315 5.324588 3.581296 25 C 5.633597 3.473874 4.211659 6.558326 6.141742 26 C 6.165645 6.695190 8.331531 6.599622 4.727128 27 C 5.214504 5.811741 7.050164 5.366742 4.117581 28 C 7.356295 7.822915 9.434298 7.673182 5.973910 29 C 6.576290 7.078811 8.319430 6.637649 5.502616 30 C 7.537835 7.995430 9.434197 7.694606 6.303147 31 C 8.912041 9.317563 10.733018 9.000058 7.713592 32 H 1.094573 2.816026 2.629859 2.151243 2.108008 33 H 2.798963 1.093128 3.462963 4.144956 2.576371 34 H 2.760915 1.090029 2.831260 4.230335 3.115539 35 H 2.163581 4.177924 3.541193 1.090941 2.740126 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699189 4.010651 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743809 39 H 3.754065 3.871602 2.129349 3.632914 4.938597 40 H 5.147719 5.083965 3.426217 5.620468 6.463348 41 H 5.623712 5.711581 3.426257 5.385125 7.023322 42 H 5.082384 2.871509 3.911006 6.383687 5.610268 43 H 4.945876 5.446547 7.187400 5.796312 3.496817 44 H 6.481442 4.456799 5.009816 7.273568 6.979414 45 H 6.352648 6.870016 8.599409 6.907744 4.857677 46 H 4.559829 5.213309 6.203689 4.604361 3.708126 47 H 8.296549 8.725043 10.418676 8.649070 6.871381 48 H 7.039589 7.512606 8.569133 6.966233 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810995 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391010 8.145548 2.424299 0.000000 21 C 3.731622 4.287546 6.816635 4.489366 4.968104 22 C 6.652309 7.287899 1.372822 8.004556 8.553537 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909686 7.790309 1.469619 9.260202 9.158667 25 C 4.868457 4.321519 7.245389 5.534886 5.046607 26 C 9.121544 9.147841 2.509726 10.486509 10.512988 27 C 8.108499 7.569874 2.479903 9.408999 8.940798 28 C 10.316318 10.141113 3.778347 11.673628 11.519062 29 C 9.428787 8.737535 3.759335 10.712058 10.097859 30 C 10.459658 9.962886 4.270505 11.781727 11.336337 31 C 11.804699 11.180051 5.699207 13.112181 12.543592 32 H 2.737068 3.848253 4.306414 3.965326 4.814163 33 H 4.134940 4.488026 3.615747 5.466169 5.743748 34 H 2.891696 4.127453 4.771059 4.169371 5.121765 35 H 4.557343 3.838202 4.084240 5.576594 4.990197 36 H 3.362625 2.994980 5.340597 4.143304 3.838144 37 H 4.538614 4.624576 4.295110 5.499222 5.569498 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601646 3.866640 2.149059 40 H 2.152548 3.865870 8.646625 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399808 1.084098 42 H 3.659536 4.779507 7.089194 4.344951 5.339362 43 H 7.570613 8.327174 2.219003 8.912170 9.579552 44 H 5.755358 4.870742 7.951397 6.316566 5.500899 45 H 9.244944 9.539861 2.743336 10.612683 10.879385 46 H 7.344948 6.609491 2.665950 8.600248 7.968657 47 H 11.248127 11.171497 4.654609 12.614364 12.548302 48 H 9.768596 8.819928 4.627223 10.996827 10.146692 21 22 23 24 25 21 C 0.000000 22 C 6.865379 0.000000 23 C 5.034205 8.842612 0.000000 24 C 7.809782 2.537811 9.794825 0.000000 25 C 2.087964 7.656289 5.589220 7.938364 0.000000 26 C 8.860973 3.027165 11.096149 1.402481 9.063294 27 C 7.964235 3.773351 9.752127 1.402074 7.737774 28 C 9.897165 4.409800 12.199401 2.423938 9.886085 29 C 9.100155 4.955238 10.985592 2.424430 8.681786 30 C 10.010146 5.216334 12.154660 2.801100 9.716599 31 C 11.236153 6.621421 13.424527 4.229821 10.792528 32 H 4.930141 4.212458 4.835372 5.685514 6.023396 33 H 3.204906 3.814902 6.126655 4.638960 3.869540 34 H 2.645420 4.587727 5.111642 6.034189 4.133731 35 H 6.388389 4.860810 5.730777 4.884350 6.510184 36 H 6.128435 5.779454 4.318532 6.387743 6.558242 37 H 6.990518 4.636661 5.932657 5.352256 7.578214 38 H 3.678115 5.655555 5.122435 5.609575 3.143102 39 H 4.679326 7.269668 3.373134 7.411560 4.271888 40 H 4.997359 8.505798 2.161842 9.976026 6.280264 41 H 5.756652 9.426392 2.144062 9.831600 5.516545 42 H 1.081222 6.931544 5.128244 8.198151 3.147717 43 H 7.601015 1.080641 9.813834 2.947279 8.460983 44 H 3.133524 8.476912 6.176833 8.503707 1.081383 45 H 9.019547 2.730976 11.340581 2.164020 9.448753 46 H 7.351793 4.035936 8.845529 2.145650 7.018441 47 H 10.754791 5.070998 13.190500 3.407457 10.803993 48 H 9.421997 5.897057 11.138252 3.408126 8.776321 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136428 8.072411 7.514960 8.387776 33 H 5.721151 4.944210 6.821112 6.181781 7.024332 34 H 7.062271 6.492060 8.281296 7.799364 8.611947 35 H 6.220036 4.672099 7.159055 5.857741 7.008478 36 H 7.680652 6.352821 8.737934 7.591621 8.703929 37 H 6.509308 5.543299 7.605423 6.793180 7.733986 38 H 6.934325 5.261408 7.787774 6.336984 7.532057 39 H 8.798638 7.011782 9.683940 8.086949 9.371946 40 H 11.143499 10.233289 12.379587 11.563776 12.577499 41 H 11.211140 9.483307 12.144318 10.562404 11.853841 42 H 9.180973 8.513992 10.297813 9.706060 10.541645 43 H 2.920384 4.319168 4.255577 5.319335 5.297539 44 H 9.627786 8.152977 10.338855 8.975393 10.043403 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341338 3.261742 0.000000 34 H 9.973384 2.603375 1.780095 0.000000 35 H 8.249917 3.058834 4.249794 4.735873 0.000000 36 H 9.982302 2.499365 4.712259 4.526213 1.776515 37 H 9.042494 2.476771 4.853560 4.871831 1.774490 38 H 8.699075 4.031752 2.587879 3.459652 3.476232 39 H 10.520371 4.305861 4.524069 4.585745 3.527385 40 H 13.934705 4.492637 6.144181 4.649093 6.449373 41 H 12.998065 5.792902 6.597534 6.122849 5.550071 42 H 11.814080 4.889316 3.590349 2.545345 6.820982 43 H 6.631974 5.145995 4.654050 5.368063 5.917951 44 H 11.022303 6.955344 4.763076 5.185874 7.106255 45 H 4.580463 6.837741 5.915711 7.074727 6.688143 46 H 4.597401 5.567253 4.465487 5.991537 3.809940 47 H 2.673270 8.950976 7.705415 9.117844 8.180191 48 H 2.674341 8.044102 6.678993 8.328894 6.072675 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977423 4.811926 0.000000 39 H 3.143796 4.689566 2.417420 0.000000 40 H 4.950457 6.148078 6.050197 4.949954 0.000000 41 H 4.505075 6.273572 4.772282 2.500857 4.298288 42 H 6.392278 7.163622 4.507816 5.346320 4.632102 43 H 6.816168 5.599044 6.648976 8.330256 9.345333 44 H 7.241571 8.324757 3.667311 4.655986 7.096517 45 H 7.994191 6.725716 7.455417 9.302785 11.180645 46 H 5.517972 4.926160 4.358822 5.995194 9.476979 47 H 9.725446 8.521573 8.815304 10.740896 13.282388 48 H 7.835161 7.203298 6.429938 8.063317 11.906441 41 42 43 44 45 41 H 0.000000 42 H 6.217323 0.000000 43 H 10.471575 7.594986 0.000000 44 H 5.780931 4.164694 9.283706 0.000000 45 H 11.649244 9.216809 2.258563 10.095853 0.000000 46 H 8.464602 7.965517 4.788844 7.408655 4.295500 47 H 13.195287 11.108174 4.705748 11.263804 2.454264 48 H 10.506709 10.117332 6.341164 8.950961 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317955889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3125. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2415 907. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3125. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3182 623. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000550 -0.000002275 -0.000001715 2 9 0.000000321 -0.000001727 -0.000000390 3 9 -0.000000272 0.000000975 0.000000235 4 8 -0.000000267 0.000001109 0.000000476 5 7 -0.000000145 -0.000000646 0.000002361 6 7 0.000000041 -0.000000119 -0.000001225 7 7 -0.000000138 0.000000170 0.000002887 8 7 -0.000000098 -0.000000827 0.000004188 9 7 -0.000000309 0.000001865 -0.000000482 10 6 -0.000000090 -0.000000010 0.000000173 11 6 0.000000056 -0.000000236 -0.000001174 12 6 0.000000129 -0.000000973 0.000001057 13 6 -0.000000197 0.000000251 0.000000129 14 6 -0.000000049 0.000000779 -0.000002081 15 6 0.000000067 -0.000000886 -0.000001150 16 6 0.000000173 -0.000000573 -0.000000224 17 6 -0.000000103 0.000001423 0.000000676 18 6 0.000000236 -0.000000895 -0.000001157 19 6 0.000000196 -0.000000393 0.000000041 20 6 -0.000000340 0.000001705 0.000000405 21 6 0.000000266 -0.000001555 0.000003012 22 6 0.000000433 -0.000002109 -0.000001371 23 6 -0.000000166 0.000000742 0.000000279 24 6 0.000000169 -0.000000277 -0.000001091 25 6 -0.000000166 0.000000199 0.000003782 26 6 0.000000313 -0.000000943 -0.000001280 27 6 -0.000000127 0.000000926 -0.000000758 28 6 0.000000135 -0.000000357 -0.000001214 29 6 -0.000000136 0.000001480 -0.000000534 30 6 -0.000000085 0.000000833 -0.000000777 31 6 -0.000000342 0.000001353 -0.000000560 32 1 0.000000297 -0.000000998 -0.000001519 33 1 0.000000118 -0.000001074 0.000001087 34 1 0.000000339 -0.000001836 0.000000689 35 1 -0.000000197 0.000001506 -0.000001801 36 1 -0.000000084 0.000001154 -0.000002039 37 1 0.000000043 0.000000516 -0.000003010 38 1 -0.000000226 0.000001138 0.000001335 39 1 -0.000000430 0.000002143 0.000000596 40 1 0.000000197 -0.000001127 -0.000000252 41 1 -0.000000530 0.000002598 0.000000614 42 1 0.000000309 -0.000002197 0.000002638 43 1 0.000000578 -0.000002788 -0.000001666 44 1 -0.000000372 0.000000923 0.000004560 45 1 0.000000406 -0.000001870 -0.000001625 46 1 -0.000000267 0.000001393 -0.000000548 47 1 0.000000199 -0.000000882 -0.000001341 48 1 -0.000000438 0.000002397 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004560 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000039 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 55 DE= -5.41D-11 DEPred=-4.91D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00076 0.00186 0.00287 0.00341 0.00502 Eigenvalues --- 0.00560 0.00977 0.01204 0.01470 0.01571 Eigenvalues --- 0.01824 0.01902 0.01944 0.02068 0.02081 Eigenvalues --- 0.02135 0.02140 0.02154 0.02175 0.02193 Eigenvalues --- 0.02195 0.02206 0.02212 0.02235 0.02245 Eigenvalues --- 0.02260 0.02270 0.02278 0.02296 0.02460 Eigenvalues --- 0.02516 0.02558 0.02851 0.02909 0.03866 Eigenvalues --- 0.04687 0.04938 0.05499 0.05613 0.05691 Eigenvalues --- 0.05773 0.05846 0.06350 0.06624 0.06796 Eigenvalues --- 0.07382 0.08002 0.08446 0.09289 0.11836 Eigenvalues --- 0.13510 0.14638 0.15798 0.15970 0.15999 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16016 Eigenvalues --- 0.16040 0.16088 0.16167 0.16904 0.17299 Eigenvalues --- 0.17624 0.18795 0.20108 0.21980 0.22399 Eigenvalues --- 0.22710 0.23140 0.23456 0.23795 0.24180 Eigenvalues --- 0.24495 0.24703 0.24940 0.25014 0.25040 Eigenvalues --- 0.25385 0.25762 0.25864 0.26528 0.27334 Eigenvalues --- 0.28678 0.29044 0.29774 0.30517 0.31244 Eigenvalues --- 0.32314 0.32928 0.34397 0.34453 0.34476 Eigenvalues --- 0.34512 0.34796 0.34845 0.35150 0.35239 Eigenvalues --- 0.35402 0.35417 0.35455 0.35518 0.35548 Eigenvalues --- 0.35625 0.35666 0.35839 0.36019 0.36140 Eigenvalues --- 0.37074 0.41328 0.41854 0.42431 0.42737 Eigenvalues --- 0.43035 0.44796 0.45215 0.45854 0.46378 Eigenvalues --- 0.46768 0.47422 0.47656 0.47785 0.47858 Eigenvalues --- 0.48739 0.48815 0.50172 0.50655 0.52482 Eigenvalues --- 0.53575 0.54288 0.56399 0.57552 0.61613 Eigenvalues --- 0.65062 0.67105 1.26678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.16044685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.56118606D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 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0.00000 0.00000 -0.00287 D121 0.00161 0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 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 0.000017 0.000004 NO Predicted change in Energy=-2.325336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709283 2.571361 2 9 0 -3.564331 -1.101378 1.742724 3 9 0 -7.000660 -1.092411 -1.427734 4 8 0 -0.861642 0.273326 -1.259792 5 7 0 -2.120090 2.033934 0.719862 6 7 0 1.546553 -1.026236 0.237133 7 7 0 -1.816551 2.732713 -0.393797 8 7 0 -3.499008 3.732986 0.722363 9 7 0 8.638068 0.955711 -1.671392 10 6 0 -1.551098 -0.214867 -0.139028 11 6 0 -0.886725 -1.567970 0.262909 12 6 0 -1.421549 0.801588 1.018290 13 6 0 -3.028171 -0.455074 -0.473508 14 6 0 -0.802805 -2.519056 -0.932065 15 6 0 0.476092 -1.389263 0.874508 16 6 0 -3.962144 -0.883084 0.470042 17 6 0 -3.505828 -0.255419 -1.770190 18 6 0 2.646857 -0.972236 1.061826 19 6 0 -5.298109 -1.104220 0.181647 20 6 0 -4.838137 -0.464451 -2.111026 21 6 0 -3.125331 2.640825 1.368300 22 6 0 2.399012 -1.310575 2.369014 23 6 0 -5.713734 -0.885730 -1.123063 24 6 0 3.941204 -0.567678 0.495453 25 6 0 -2.673253 3.739745 -0.348556 26 6 0 5.121315 -0.598901 1.252630 27 6 0 4.005409 -0.137015 -0.837296 28 6 0 6.329454 -0.207872 0.701076 29 6 0 5.208891 0.255655 -1.400056 30 6 0 6.380260 0.223342 -0.632136 31 6 0 7.625027 0.627067 -1.205553 32 1 0 -1.531943 -2.012260 1.027363 33 1 0 -0.362451 1.029541 1.164165 34 1 0 -1.834799 0.404884 1.945659 35 1 0 -0.143714 -2.105459 -1.696715 36 1 0 -1.792613 -2.678748 -1.367355 37 1 0 -0.405891 -3.486464 -0.613709 38 1 0 -1.052405 1.228922 -1.322064 39 1 0 -2.797170 0.066031 -2.525144 40 1 0 -5.986651 -1.434898 0.949976 41 1 0 -5.197088 -0.306512 -3.121708 42 1 0 -3.540213 2.262361 2.292247 43 1 0 3.081811 -1.342848 3.205989 44 1 0 -2.693190 4.502177 -1.115165 45 1 0 5.103091 -0.937998 2.283151 46 1 0 3.093011 -0.114428 -1.422606 47 1 0 7.237083 -0.236631 1.294426 48 1 0 5.248631 0.588975 -2.431680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432248 0.000000 3 F 8.740791 4.675493 0.000000 4 O 4.603976 4.267252 6.291342 0.000000 5 N 5.065633 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328563 8.708100 3.119142 4.800202 7 N 5.924180 4.724373 6.524996 2.776758 1.349319 8 N 7.146098 4.941303 6.337896 4.780573 2.188195 9 N 9.347200 12.836913 15.774155 9.533076 11.073329 10 C 3.855036 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094695 6.361181 2.389481 3.834542 12 C 3.663283 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905840 14 C 3.915610 4.097602 6.379217 2.812164 5.019345 15 C 1.747907 4.142668 7.828810 3.018107 4.299111 16 C 5.222580 1.351158 3.588586 3.733996 3.458984 17 C 6.249030 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249733 9.964283 4.387584 5.646042 19 C 6.528527 2.333015 2.342845 4.863910 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652272 21 C 5.946990 3.786422 6.064077 4.199548 1.341379 22 C 1.711330 5.999789 10.139858 5.129214 5.858987 23 C 7.487969 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627161 11.121977 5.182229 6.599851 25 C 7.065182 5.348265 6.575774 4.016011 2.087414 26 C 4.701655 8.713962 12.424580 6.547428 7.723575 27 C 4.970653 8.055275 11.063225 4.902557 6.682776 28 C 6.075740 9.988511 13.527977 7.469164 8.741901 29 C 6.288124 9.417432 12.283777 6.072179 7.833920 30 C 6.762371 10.309691 13.468971 7.269221 8.795572 31 C 8.187135 11.699641 14.728092 8.494211 10.032637 32 H 2.769452 2.339242 6.064692 3.302164 4.100264 33 H 3.272997 3.889419 7.435484 2.587783 2.072560 34 H 3.395221 2.302452 6.348841 3.352500 2.058586 35 H 4.378015 4.953639 6.936593 2.522884 5.184639 36 H 4.785771 3.911480 5.444618 3.097260 5.164600 37 H 3.825243 4.606209 7.062939 3.842025 5.932258 38 H 5.199049 4.597064 6.386038 0.976439 2.440790 39 H 6.456633 4.490666 4.496179 2.321714 3.855015 40 H 6.931659 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450070 42 H 5.850907 3.408415 6.088303 4.873190 2.131038 43 H 2.446998 6.809601 11.099114 6.173009 6.681562 44 H 8.000528 6.350294 7.067631 4.610712 3.128576 45 H 4.433103 8.685791 12.660778 7.042570 7.965589 46 H 4.898828 7.437310 10.140940 3.976951 6.031754 47 H 6.776344 10.845243 14.520875 8.507257 9.645842 48 H 7.111679 9.897032 12.404842 6.229638 8.143597 6 7 8 9 10 6 N 0.000000 7 N 5.083133 0.000000 8 N 6.952936 2.253224 0.000000 9 N 7.606587 10.681248 12.678799 0.000000 10 C 3.224167 2.970455 4.485743 10.370028 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572223 2.424718 3.605066 10.414126 1.545752 13 C 4.664690 3.411211 4.380826 11.812128 1.533402 14 C 3.019109 5.375732 7.006759 10.087155 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515477 4.292292 4.646101 12.912484 2.575000 17 C 5.490907 3.698249 4.703215 12.204541 2.546233 18 C 1.376119 5.980594 7.747645 6.861637 4.431533 19 C 6.845331 5.212910 5.189190 14.208944 3.864437 20 C 6.825959 4.722363 5.238304 13.557959 3.841314 21 C 6.045938 2.196891 1.322757 12.266087 3.592384 22 C 2.313537 6.461600 7.933197 7.770891 4.805644 23 C 7.387939 5.367774 5.444552 14.479841 4.329657 24 C 2.451807 6.695901 8.596741 5.392259 5.540074 25 C 6.392524 1.322913 1.352326 11.723767 4.116078 26 C 3.740692 7.870474 9.662112 4.830556 6.826807 27 C 2.826851 6.505940 8.586368 4.832318 5.600750 28 C 4.874536 8.729443 10.589121 3.508878 7.925207 29 C 4.211455 7.516995 9.613740 3.510406 6.892680 30 C 5.067721 8.575632 10.571291 2.591161 7.958744 31 C 6.462399 9.707528 11.709302 1.162439 9.276184 32 H 3.327738 4.961398 6.080314 10.932577 2.142768 33 H 2.954641 2.728085 4.164348 9.436905 2.158644 34 H 4.049778 3.300329 3.916926 11.093575 2.193285 35 H 2.785946 5.282413 7.155234 9.300059 2.825147 36 H 4.056502 5.498391 6.956223 11.049925 2.763662 37 H 3.254027 6.380947 7.966989 10.131377 3.498595 38 H 3.777753 1.925353 4.054119 9.700616 1.932045 39 H 5.262238 3.551823 4.948276 11.501525 2.706501 40 H 7.577883 6.046854 5.739965 15.048887 4.727424 41 H 7.568125 5.301549 5.829056 13.968113 4.711478 42 H 6.396370 3.225999 2.151504 12.873550 4.000542 43 H 3.357286 7.318648 8.674080 7.742364 5.824545 44 H 7.097004 2.102349 2.148838 11.886303 4.950528 45 H 4.104015 8.277779 9.912127 5.632104 7.118153 46 H 2.444925 5.767882 7.928316 5.652853 4.819274 47 H 5.841530 9.676538 11.460749 3.490059 8.904346 48 H 4.841162 7.659333 9.816007 3.492967 7.220715 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069618 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824099 4.485282 17 C 3.565947 3.638283 1.396210 3.623926 4.912812 18 C 3.671426 4.438499 5.901750 4.274158 2.218382 19 C 4.436438 4.399977 2.450150 4.842507 5.822603 20 C 4.739935 4.802973 2.440806 4.679237 6.165203 21 C 4.893588 2.531437 3.603649 6.108206 5.427309 22 C 3.911266 4.569724 6.185962 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178944 6.523633 24 C 4.935946 5.559440 7.037312 5.324595 3.581297 25 C 5.633597 3.473874 4.211661 6.558327 6.141741 26 C 6.165646 6.695174 8.331528 6.599628 4.727129 27 C 5.214505 5.811716 7.050160 5.366752 4.117581 28 C 7.356296 7.822894 9.434294 7.673190 5.973910 29 C 6.576290 7.078783 8.319424 6.637660 5.502616 30 C 7.537836 7.995404 9.434192 7.694616 6.303147 31 C 8.912042 9.317536 10.733012 9.000069 7.713593 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576367 34 H 2.760914 1.090029 2.831260 4.230335 3.115533 35 H 2.163581 4.177923 3.541200 1.090941 2.740125 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776472 3.743812 39 H 3.754064 3.871602 2.129349 3.632914 4.938599 40 H 5.147720 5.083965 3.426217 5.620475 6.463345 41 H 5.623712 5.711582 3.426257 5.385129 7.023323 42 H 5.082386 2.871508 3.911015 6.383693 5.610263 43 H 4.945876 5.446548 7.187400 5.796310 3.496817 44 H 6.481442 4.456799 5.009818 7.273568 6.979413 45 H 6.352648 6.870005 8.599408 6.907747 4.857678 46 H 4.559829 5.213282 6.203684 4.604373 3.708126 47 H 8.296550 8.725024 10.418673 8.649077 6.871382 48 H 7.039589 7.512576 8.569127 6.966246 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810997 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731629 4.287554 6.816618 4.489373 4.968113 22 C 6.652305 7.287901 1.372822 8.004551 8.553538 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909681 7.790310 1.469619 9.260198 9.158669 25 C 4.868459 4.321523 7.245379 5.534888 5.046611 26 C 9.121537 9.147843 2.509727 10.486504 10.512990 27 C 8.108493 7.569874 2.479904 9.408995 8.940801 28 C 10.316311 10.141114 3.778348 11.673623 11.519064 29 C 9.428780 8.737536 3.759335 10.712054 10.097862 30 C 10.459651 9.962887 4.270505 11.781722 11.336340 31 C 11.804691 11.180051 5.699207 13.112175 12.543594 32 H 2.737065 3.848249 4.306414 3.965323 4.814159 33 H 4.134940 4.488026 3.615732 5.466168 5.743749 34 H 2.891696 4.127453 4.771044 4.169371 5.121765 35 H 4.557351 3.838210 4.084242 5.576604 4.990207 36 H 3.362634 2.994980 5.340599 4.143314 3.838148 37 H 4.538617 4.624577 4.295117 5.499225 5.569500 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646620 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659546 4.779517 7.089174 4.344962 5.339374 43 H 7.570608 8.327176 2.219003 8.912164 9.579552 44 H 5.755359 4.870745 7.951389 6.316567 5.500902 45 H 9.244938 9.539863 2.743336 10.612678 10.879387 46 H 7.344941 6.609491 2.665950 8.600245 7.968661 47 H 11.248120 11.171498 4.654610 12.614358 12.548304 48 H 9.768589 8.819928 4.627223 10.996823 10.146695 21 22 23 24 25 21 C 0.000000 22 C 6.865373 0.000000 23 C 5.034214 8.842610 0.000000 24 C 7.809755 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589223 7.938343 0.000000 26 C 8.860946 3.027165 11.096147 1.402481 9.063274 27 C 7.964201 3.773351 9.752127 1.402074 7.737742 28 C 9.897131 4.409801 12.199400 2.423938 9.886057 29 C 9.100115 4.955238 10.985592 2.424430 8.681747 30 C 10.010106 5.216334 12.154659 2.801100 9.716563 31 C 11.236108 6.621421 13.424527 4.229821 10.792487 32 H 4.930144 4.212457 4.835368 5.685515 6.023397 33 H 3.204904 3.814903 6.126655 4.638937 3.869540 34 H 2.645420 4.587721 5.111642 6.034168 4.133730 35 H 6.388393 4.860808 5.730789 4.884356 6.510185 36 H 6.128442 5.779453 4.318540 6.387748 6.558242 37 H 6.990521 4.636660 5.932660 5.352270 7.578215 38 H 3.678117 5.655562 5.122436 5.609570 3.143103 39 H 4.679333 7.269672 3.373134 7.411564 4.271893 40 H 4.997366 8.505791 2.161842 9.976020 6.280265 41 H 5.756661 9.426395 2.144062 9.831605 5.516549 42 H 1.081221 6.931534 5.128256 8.198121 3.147717 43 H 7.601010 1.080640 9.813831 2.947279 8.460987 44 H 3.133524 8.476916 6.176835 8.503688 1.081383 45 H 9.019526 2.730976 11.340580 2.164020 9.448740 46 H 7.351758 4.035936 8.845530 2.145650 7.018407 47 H 10.754758 5.070998 13.190498 3.407457 10.803967 48 H 9.421952 5.897057 11.138254 3.408126 8.776275 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136429 8.072412 7.514961 8.387777 33 H 5.721131 4.944178 6.821087 6.181746 7.024301 34 H 7.062252 6.492035 8.281273 7.799336 8.611920 35 H 6.220039 4.672109 7.159061 5.857752 7.008486 36 H 7.680657 6.352829 8.737941 7.591630 8.703937 37 H 6.509320 5.543318 7.605439 6.793201 7.734006 38 H 6.934321 5.261394 7.787767 6.336968 7.532045 39 H 8.798643 7.011786 9.683944 8.086952 9.371949 40 H 11.143492 10.233284 12.379579 11.563771 12.577493 41 H 11.211145 9.483313 12.144323 10.562411 11.853847 42 H 9.180942 8.513956 10.297776 9.706018 10.541603 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627769 8.152946 10.338829 8.975355 10.043367 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341304 3.261744 0.000000 34 H 9.973355 2.603377 1.780094 0.000000 35 H 8.249927 3.058834 4.249789 4.735871 0.000000 36 H 9.982311 2.499366 4.712257 4.526216 1.776515 37 H 9.042515 2.476769 4.853558 4.871830 1.774490 38 H 8.699060 4.031752 2.587880 3.459652 3.476231 39 H 10.520374 4.305857 4.524070 4.585745 3.527392 40 H 13.934698 4.492634 6.144181 4.649092 6.449383 41 H 12.998072 5.792898 6.597535 6.122849 5.550081 42 H 11.814033 4.889321 3.590346 2.545345 6.820987 43 H 6.631974 5.145994 4.654054 5.368059 5.917948 44 H 11.022261 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837742 5.915699 7.074712 6.688144 46 H 4.597401 5.567253 4.465453 5.991511 3.809952 47 H 2.673269 8.950977 7.705393 9.117822 8.180196 48 H 2.674341 8.044103 6.678956 8.328864 6.072688 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977417 4.811925 0.000000 39 H 3.143791 4.689565 2.417420 0.000000 40 H 4.950469 6.148082 6.050197 4.949954 0.000000 41 H 4.505076 6.273574 4.772282 2.500857 4.298288 42 H 6.392288 7.163626 4.507818 5.346329 4.632113 43 H 6.816166 5.599041 6.648986 8.330261 9.345324 44 H 7.241569 8.324757 3.667312 4.655990 7.096517 45 H 7.994194 6.725724 7.455418 9.302790 11.180638 46 H 5.517981 4.926181 4.358805 5.995197 9.476975 47 H 9.725452 8.521587 8.815298 10.740901 13.282380 48 H 7.835172 7.203322 6.429918 8.063319 11.906437 41 42 43 44 45 41 H 0.000000 42 H 6.217335 0.000000 43 H 10.471577 7.594976 0.000000 44 H 5.780935 4.164694 9.283713 0.000000 45 H 11.649248 9.216783 2.258563 10.095843 0.000000 46 H 8.464608 7.965483 4.788844 7.408622 4.295500 47 H 13.195292 11.108137 4.705749 11.263780 2.454264 48 H 10.506716 10.117287 6.341164 8.950915 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321960730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2462 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3214 2895. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000533 -0.000002290 -0.000001629 2 9 0.000000294 -0.000001752 -0.000000394 3 9 -0.000000272 0.000000962 0.000000204 4 8 -0.000000193 0.000001125 0.000000499 5 7 0.000000054 -0.000000688 0.000002175 6 7 -0.000000052 -0.000000240 -0.000001131 7 7 -0.000000261 0.000000225 0.000003072 8 7 -0.000000157 -0.000000765 0.000004012 9 7 -0.000000386 0.000001824 -0.000000451 10 6 -0.000000098 0.000000082 0.000000127 11 6 0.000000189 -0.000000349 -0.000001181 12 6 0.000000143 -0.000000958 0.000001023 13 6 -0.000000150 0.000000239 0.000000193 14 6 -0.000000079 0.000000802 -0.000002050 15 6 0.000000186 -0.000000742 -0.000001233 16 6 0.000000257 -0.000000561 -0.000000068 17 6 -0.000000203 0.000001449 0.000000506 18 6 0.000000344 -0.000000858 -0.000001117 19 6 0.000000079 -0.000000423 -0.000000020 20 6 -0.000000309 0.000001713 0.000000378 21 6 0.000000235 -0.000001517 0.000002940 22 6 0.000000367 -0.000002055 -0.000001522 23 6 -0.000000110 0.000000751 0.000000297 24 6 0.000000110 -0.000000319 -0.000001077 25 6 -0.000000104 0.000000206 0.000003825 26 6 0.000000256 -0.000000907 -0.000001312 27 6 -0.000000134 0.000000914 -0.000000743 28 6 0.000000065 -0.000000409 -0.000001152 29 6 -0.000000247 0.000001463 -0.000000553 30 6 -0.000000163 0.000000787 -0.000000735 31 6 -0.000000067 0.000001458 -0.000000690 32 1 0.000000283 -0.000001020 -0.000001499 33 1 0.000000146 -0.000001102 0.000001072 34 1 0.000000302 -0.000001850 0.000000762 35 1 -0.000000191 0.000001509 -0.000001814 36 1 -0.000000107 0.000001137 -0.000002056 37 1 0.000000048 0.000000525 -0.000003029 38 1 -0.000000278 0.000001093 0.000001370 39 1 -0.000000449 0.000002169 0.000000590 40 1 0.000000216 -0.000001139 -0.000000221 41 1 -0.000000509 0.000002597 0.000000658 42 1 0.000000249 -0.000002240 0.000002732 43 1 0.000000595 -0.000002792 -0.000001650 44 1 -0.000000399 0.000000905 0.000004621 45 1 0.000000411 -0.000001869 -0.000001594 46 1 -0.000000243 0.000001403 -0.000000547 47 1 0.000000230 -0.000000891 -0.000001317 48 1 -0.000000429 0.000002398 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004621 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000038 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= 7.32D-11 DEPred=-2.33D-12 R=-3.15D+01 Trust test=-3.15D+01 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00047 0.00137 0.00289 0.00364 0.00573 Eigenvalues --- 0.00594 0.00979 0.01248 0.01477 0.01573 Eigenvalues --- 0.01826 0.01920 0.01972 0.02069 0.02081 Eigenvalues --- 0.02136 0.02144 0.02159 0.02176 0.02194 Eigenvalues --- 0.02195 0.02209 0.02212 0.02236 0.02247 Eigenvalues --- 0.02261 0.02272 0.02280 0.02299 0.02462 Eigenvalues --- 0.02519 0.02567 0.02836 0.02903 0.03886 Eigenvalues --- 0.04868 0.04938 0.05518 0.05622 0.05694 Eigenvalues --- 0.05778 0.05848 0.06360 0.06627 0.06862 Eigenvalues --- 0.07497 0.08121 0.08464 0.09347 0.12499 Eigenvalues --- 0.14194 0.14738 0.15871 0.15973 0.16001 Eigenvalues --- 0.16003 0.16005 0.16006 0.16012 0.16024 Eigenvalues --- 0.16043 0.16095 0.16217 0.16972 0.17352 Eigenvalues --- 0.17619 0.18898 0.20310 0.21984 0.22405 Eigenvalues --- 0.22749 0.23212 0.23479 0.23910 0.24174 Eigenvalues --- 0.24533 0.24731 0.24954 0.25016 0.25069 Eigenvalues --- 0.25360 0.25783 0.25878 0.26576 0.27361 Eigenvalues --- 0.28836 0.29045 0.29795 0.30607 0.31495 Eigenvalues --- 0.32343 0.33067 0.34414 0.34470 0.34480 Eigenvalues --- 0.34546 0.34792 0.34881 0.35153 0.35345 Eigenvalues --- 0.35403 0.35419 0.35465 0.35520 0.35545 Eigenvalues --- 0.35627 0.35668 0.35859 0.36034 0.36172 Eigenvalues --- 0.37212 0.41455 0.41936 0.42558 0.42703 Eigenvalues --- 0.43081 0.44803 0.45538 0.45980 0.46383 Eigenvalues --- 0.46768 0.47361 0.47641 0.47774 0.48000 Eigenvalues --- 0.48682 0.48821 0.50643 0.50788 0.52578 Eigenvalues --- 0.53735 0.54304 0.56673 0.57586 0.61547 Eigenvalues --- 0.65339 0.67071 1.27099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.13745433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16246 0.83754 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 -0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55552 0.00000 -0.00000 0.00000 0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62036 0.00000 -0.00000 0.00000 -0.00000 2.62036 R35 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 -0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 -0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 -0.00000 0.00000 2.05041 R45 2.61798 0.00000 -0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 -0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 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0.00000 -0.72375 D7 1.39851 0.00000 -0.00000 0.00000 0.00000 1.39851 D8 3.10329 0.00000 -0.00000 0.00000 -0.00000 3.10329 D9 0.00094 0.00000 0.00000 -0.00000 0.00000 0.00094 D10 -0.98961 -0.00000 -0.00000 0.00000 -0.00000 -0.98961 D11 1.09528 -0.00000 -0.00000 0.00000 -0.00000 1.09528 D12 -3.12680 -0.00000 -0.00000 0.00000 -0.00000 -3.12681 D13 2.10345 -0.00000 -0.00001 0.00000 -0.00000 2.10345 D14 -2.09485 -0.00000 -0.00001 0.00000 -0.00000 -2.09485 D15 -0.03375 -0.00000 -0.00001 0.00000 -0.00000 -0.03375 D16 -0.00619 0.00000 -0.00000 0.00000 -0.00000 -0.00619 D17 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D18 -3.10328 0.00000 0.00000 -0.00000 0.00000 -3.10328 D19 0.04556 -0.00000 0.00000 -0.00000 0.00000 0.04556 D20 -0.00668 0.00000 -0.00000 -0.00000 -0.00000 -0.00668 D21 -3.12327 0.00000 0.00000 -0.00000 -0.00000 -3.12327 D22 0.00322 -0.00000 -0.00000 0.00000 0.00000 0.00322 D23 -3.13440 -0.00000 -0.00000 0.00000 -0.00000 -3.13440 D24 0.00464 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 -0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 -0.00000 0.00000 0.00000 -0.00287 D121 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 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 0.000012 0.000004 NO Predicted change in Energy=-6.575613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709272 2.571363 2 9 0 -3.564333 -1.101384 1.742721 3 9 0 -7.000656 -1.092415 -1.427744 4 8 0 -0.861641 0.273335 -1.259786 5 7 0 -2.120098 2.033935 0.719869 6 7 0 1.546555 -1.026234 0.237133 7 7 0 -1.816558 2.732717 -0.393786 8 7 0 -3.499021 3.732982 0.722371 9 7 0 8.638074 0.955690 -1.671400 10 6 0 -1.551098 -0.214863 -0.139025 11 6 0 -0.886723 -1.567966 0.262909 12 6 0 -1.421554 0.801589 1.018296 13 6 0 -3.028171 -0.455072 -0.473508 14 6 0 -0.802802 -2.519049 -0.932067 15 6 0 0.476094 -1.389258 0.874508 16 6 0 -3.962145 -0.883087 0.470038 17 6 0 -3.505826 -0.255414 -1.770190 18 6 0 2.646859 -0.972232 1.061826 19 6 0 -5.298108 -1.104226 0.181640 20 6 0 -4.838134 -0.464448 -2.111030 21 6 0 -3.125342 2.640820 1.368306 22 6 0 2.399013 -1.310566 2.369015 23 6 0 -5.713732 -0.885733 -1.123070 24 6 0 3.941207 -0.567678 0.495451 25 6 0 -2.673262 3.739747 -0.348545 26 6 0 5.121315 -0.598888 1.252632 27 6 0 4.005415 -0.137032 -0.837303 28 6 0 6.329455 -0.207864 0.701077 29 6 0 5.208898 0.255632 -1.400065 30 6 0 6.380264 0.223332 -0.632141 31 6 0 7.625032 0.627051 -1.205560 32 1 0 -1.531940 -2.012259 1.027363 33 1 0 -0.362457 1.029544 1.164174 34 1 0 -1.834805 0.404882 1.945663 35 1 0 -0.143713 -2.105449 -1.696717 36 1 0 -1.792610 -2.678743 -1.367356 37 1 0 -0.405885 -3.486457 -0.613713 38 1 0 -1.052407 1.228931 -1.322056 39 1 0 -2.797167 0.066041 -2.525143 40 1 0 -5.986651 -1.434908 0.949967 41 1 0 -5.197083 -0.306506 -3.121712 42 1 0 -3.540227 2.262352 2.292250 43 1 0 3.081812 -1.342837 3.205991 44 1 0 -2.693199 4.502181 -1.115151 45 1 0 5.103089 -0.937970 2.283158 46 1 0 3.093018 -0.114456 -1.422616 47 1 0 7.237082 -0.236613 1.294430 48 1 0 5.248640 0.588937 -2.431694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603971 4.267252 6.291342 0.000000 5 N 5.065627 3.600315 6.181113 2.932995 0.000000 6 N 2.560129 5.328566 8.708100 3.119143 4.800209 7 N 5.924174 4.724375 6.524997 2.776758 1.349319 8 N 7.146092 4.941303 6.337894 4.780573 2.188195 9 N 9.347201 12.836920 15.774155 9.533080 11.073348 10 C 3.855033 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663277 2.955943 6.379400 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417159 2.905839 14 C 3.915613 4.097599 6.379214 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299112 16 C 5.222581 1.351158 3.588586 3.733996 3.458984 17 C 6.249029 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249736 9.964283 4.387584 5.646047 19 C 6.528528 2.333015 2.342845 4.863910 4.498610 20 C 7.393881 4.108485 2.353237 4.132969 4.652271 21 C 5.946985 3.786422 6.064074 4.199547 1.341379 22 C 1.711330 5.999791 10.139859 5.129211 5.858987 23 C 7.487970 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627165 11.121978 5.182230 6.599861 25 C 7.065175 5.348266 6.575774 4.016011 2.087414 26 C 4.701655 8.713965 12.424580 6.547426 7.723578 27 C 4.970654 8.055282 11.063226 4.902563 6.682797 28 C 6.075740 9.988515 13.527977 7.469163 8.741908 29 C 6.288125 9.417440 12.283778 6.072185 7.833943 30 C 6.762371 10.309697 13.468971 7.269225 8.795588 31 C 8.187135 11.699647 14.728092 8.494215 10.032655 32 H 2.769453 2.339241 6.064694 3.302164 4.100264 33 H 3.272990 3.889419 7.435484 2.587782 2.072560 34 H 3.395217 2.302453 6.348842 3.352500 2.058586 35 H 4.378019 4.953636 6.936587 2.522883 5.184639 36 H 4.785773 3.911476 5.444614 3.097263 5.164600 37 H 3.825248 4.606207 7.062938 3.842025 5.932258 38 H 5.199043 4.597064 6.386039 0.976439 2.440790 39 H 6.456632 4.490666 4.496179 2.321715 3.855014 40 H 6.931660 2.570471 2.607492 5.836679 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450069 42 H 5.850903 3.408414 6.088299 4.873189 2.131038 43 H 2.446998 6.809603 11.099115 6.173005 6.681560 44 H 8.000522 6.350296 7.067631 4.610712 3.128576 45 H 4.433104 8.685792 12.660778 7.042565 7.965583 46 H 4.898829 7.437319 10.140941 3.976962 6.031783 47 H 6.776344 10.845246 14.520875 8.507255 9.645845 48 H 7.111680 9.897041 12.404842 6.229647 8.143627 6 7 8 9 10 6 N 0.000000 7 N 5.083138 0.000000 8 N 6.952944 2.253224 0.000000 9 N 7.606587 10.681266 12.678823 0.000000 10 C 3.224170 2.970455 4.485743 10.370034 0.000000 11 C 2.492986 4.448788 5.927500 10.041521 1.560074 12 C 3.572229 2.424718 3.605066 10.414141 1.545752 13 C 4.664692 3.411212 4.380824 11.812132 1.533402 14 C 3.019106 5.375733 7.006758 10.087148 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646100 12.912489 2.575000 17 C 5.490907 3.698249 4.703212 12.204542 2.546233 18 C 1.376119 5.980597 7.747651 6.861637 4.431534 19 C 6.845333 5.212912 5.189189 14.208947 3.864437 20 C 6.825959 4.722363 5.238301 13.557958 3.841314 21 C 6.045946 2.196891 1.322757 12.266109 3.592383 22 C 2.313537 6.461597 7.933197 7.770892 4.805643 23 C 7.387940 5.367775 5.444549 14.479842 4.329657 24 C 2.451807 6.695909 8.596753 5.392259 5.540077 25 C 6.392530 1.322913 1.352326 11.723789 4.116078 26 C 3.740692 7.870474 9.662115 4.830556 6.826807 27 C 2.826850 6.505961 8.586393 4.832318 5.600758 28 C 4.874536 8.729448 10.589129 3.508879 7.925209 29 C 4.211455 7.517019 9.613769 3.510406 6.892687 30 C 5.067721 8.575646 10.571311 2.591161 7.958749 31 C 6.462399 9.707545 11.709325 1.162439 9.276190 32 H 3.327738 4.961398 6.080314 10.932576 2.142769 33 H 2.954650 2.728084 4.164348 9.436922 2.158644 34 H 4.049785 3.300329 3.916926 11.093589 2.193285 35 H 2.785944 5.282413 7.155232 9.300054 2.825146 36 H 4.056500 5.498393 6.956221 11.049919 2.763662 37 H 3.254022 6.380948 7.966988 10.131365 3.498595 38 H 3.777755 1.925354 4.054118 9.700624 1.932045 39 H 5.262238 3.551822 4.948272 11.501525 2.706501 40 H 7.577885 6.046855 5.739964 15.048890 4.727424 41 H 7.568124 5.301549 5.829053 13.968111 4.711478 42 H 6.396378 3.225999 2.151504 12.873573 4.000541 43 H 3.357286 7.318644 8.674080 7.742365 5.824544 44 H 7.097010 2.102349 2.148838 11.886326 4.950528 45 H 4.104016 8.277771 9.912121 5.632104 7.118151 46 H 2.444924 5.767913 7.928350 5.652853 4.819285 47 H 5.841531 9.676538 11.460752 3.490059 8.904346 48 H 4.841162 7.659365 9.816044 3.492967 7.220725 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438504 5.901751 4.274157 2.218382 19 C 4.436438 4.399977 2.450150 4.842504 5.822604 20 C 4.739935 4.802972 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603647 6.108204 5.427311 22 C 3.911266 4.569723 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935946 5.559448 7.037313 5.324592 3.581297 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165646 6.695177 8.331528 6.599629 4.727129 27 C 5.214504 5.811733 7.050164 5.366743 4.117581 28 C 7.356296 7.822900 9.434295 7.673189 5.973910 29 C 6.576290 7.078801 8.319429 6.637651 5.502616 30 C 7.537836 7.995417 9.434195 7.694611 6.303147 31 C 8.912042 9.317549 10.733016 9.000063 7.713593 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541197 1.090941 2.740126 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871508 3.911012 6.383691 5.610265 43 H 4.945876 5.446547 7.187400 5.796311 3.496817 44 H 6.481442 4.456799 5.009818 7.273568 6.979413 45 H 6.352650 6.870001 8.599406 6.907752 4.857679 46 H 4.559828 5.213305 6.203691 4.604359 3.708125 47 H 8.296551 8.725027 10.418673 8.649077 6.871382 48 H 7.039588 7.512599 8.569133 6.966234 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810997 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731627 4.287551 6.816625 4.489372 4.968110 22 C 6.652306 7.287900 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790310 1.469619 9.260200 9.158669 25 C 4.868459 4.321522 7.245383 5.534888 5.046610 26 C 9.121539 9.147841 2.509727 10.486505 10.512988 27 C 8.108498 7.569876 2.479904 9.408998 8.940801 28 C 10.316313 10.141113 3.778348 11.673624 11.519063 29 C 9.428785 8.737538 3.759335 10.712058 10.097862 30 C 10.459655 9.962887 4.270505 11.781724 11.336340 31 C 11.804695 11.180052 5.699207 13.112178 12.543594 32 H 2.737066 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615738 5.466169 5.743749 34 H 2.891696 4.127453 4.771050 4.169371 5.121765 35 H 4.557347 3.838206 4.084242 5.576599 4.990203 36 H 3.362630 2.994981 5.340598 4.143310 3.838147 37 H 4.538616 4.624577 4.295114 5.499224 5.569500 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659543 4.779514 7.089182 4.344959 5.339370 43 H 7.570609 8.327175 2.219003 8.912166 9.579552 44 H 5.755360 4.870744 7.951393 6.316567 5.500902 45 H 9.244938 9.539861 2.743336 10.612678 10.879385 46 H 7.344948 6.609495 2.665950 8.600249 7.968662 47 H 11.248121 11.171496 4.654609 12.614359 12.548303 48 H 9.768595 8.819931 4.627223 10.996828 10.146696 21 22 23 24 25 21 C 0.000000 22 C 6.865374 0.000000 23 C 5.034212 8.842611 0.000000 24 C 7.809766 2.537811 9.794825 0.000000 25 C 2.087964 7.656289 5.589223 7.938352 0.000000 26 C 8.860951 3.027165 11.096147 1.402481 9.063275 27 C 7.964224 3.773351 9.752129 1.402074 7.737766 28 C 9.897140 4.409801 12.199400 2.423938 9.886063 29 C 9.100141 4.955239 10.985594 2.424430 8.681774 30 C 10.010124 5.216334 12.154660 2.801100 9.716581 31 C 11.236130 6.621422 13.424528 4.229821 10.792508 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814902 6.126655 4.638947 3.869540 34 H 2.645420 4.587723 5.111642 6.034177 4.133730 35 H 6.388391 4.860810 5.730784 4.884354 6.510184 36 H 6.128440 5.779453 4.318537 6.387746 6.558243 37 H 6.990520 4.636660 5.932660 5.352263 7.578215 38 H 3.678116 5.655559 5.122436 5.609573 3.143103 39 H 4.679330 7.269670 3.373134 7.411563 4.271891 40 H 4.997365 8.505793 2.161842 9.976023 6.280266 41 H 5.756658 9.426394 2.144062 9.831603 5.516548 42 H 1.081221 6.931536 5.128252 8.198134 3.147717 43 H 7.601011 1.080640 9.813832 2.947279 8.460984 44 H 3.133525 8.476914 6.176836 8.503696 1.081383 45 H 9.019522 2.730976 11.340579 2.164020 9.448732 46 H 7.351789 4.035937 8.845532 2.145650 7.018440 47 H 10.754762 5.070998 13.190498 3.407457 10.803968 48 H 9.421985 5.897058 11.138256 3.408126 8.776311 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136428 8.072412 7.514960 8.387776 33 H 5.721134 4.944200 6.821094 6.181768 7.024316 34 H 7.062256 6.492051 8.281279 7.799354 8.611933 35 H 6.220041 4.672100 7.159061 5.857743 7.008482 36 H 7.680658 6.352821 8.737940 7.591623 8.703933 37 H 6.509320 5.543302 7.605435 6.793185 7.733995 38 H 6.934319 5.261406 7.787767 6.336981 7.532052 39 H 8.798640 7.011787 9.683942 8.086953 9.371949 40 H 11.143494 10.233288 12.379582 11.563774 12.577496 41 H 11.211143 9.483312 12.144321 10.562410 11.853846 42 H 9.180948 8.513979 10.297787 9.706044 10.541622 43 H 2.920384 4.319170 4.255578 5.319337 5.297540 44 H 9.627769 8.152970 10.338834 8.975382 10.043385 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341321 3.261744 0.000000 34 H 9.973369 2.603377 1.780094 0.000000 35 H 8.249922 3.058834 4.249791 4.735872 0.000000 36 H 9.982307 2.499366 4.712258 4.526215 1.776515 37 H 9.042503 2.476770 4.853559 4.871831 1.774490 38 H 8.699068 4.031753 2.587880 3.459652 3.476231 39 H 10.520374 4.305859 4.524069 4.585745 3.527389 40 H 13.934701 4.492635 6.144181 4.649093 6.449378 41 H 12.998070 5.792900 6.597534 6.122849 5.550077 42 H 11.814055 4.889320 3.590347 2.545345 6.820985 43 H 6.631975 5.145994 4.654052 5.368060 5.917950 44 H 11.022282 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837744 5.915694 7.074711 6.688150 46 H 4.597401 5.567252 4.465482 5.991532 3.809937 47 H 2.673269 8.950977 7.705395 9.117826 8.180199 48 H 2.674341 8.044101 6.678983 8.328885 6.072675 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950464 6.148081 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772282 2.500857 4.298288 42 H 6.392285 7.163625 4.507817 5.346325 4.632110 43 H 6.816167 5.599042 6.648981 8.330259 9.345327 44 H 7.241571 8.324757 3.667312 4.655988 7.096518 45 H 7.994199 6.725730 7.455411 9.302787 11.180639 46 H 5.517970 4.926158 4.358824 5.995200 9.476979 47 H 9.725453 8.521587 8.815296 10.740898 13.282382 48 H 7.835161 7.203301 6.429936 8.063322 11.906441 41 42 43 44 45 41 H 0.000000 42 H 6.217330 0.000000 43 H 10.471576 7.594978 0.000000 44 H 5.780934 4.164694 9.283709 0.000000 45 H 11.649246 9.216781 2.258562 10.095834 0.000000 46 H 8.464608 7.965512 4.788846 7.408656 4.295500 47 H 13.195289 11.108143 4.705748 11.263779 2.454264 48 H 10.506716 10.117319 6.341166 8.950953 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319639084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1629 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000458 -0.000002331 -0.000001577 2 9 0.000000353 -0.000001762 -0.000000243 3 9 -0.000000140 0.000000990 0.000000262 4 8 -0.000000171 0.000001059 0.000000448 5 7 0.000000019 -0.000000774 0.000002288 6 7 0.000000151 -0.000000156 -0.000001104 7 7 -0.000000145 0.000000303 0.000002807 8 7 -0.000000032 -0.000000830 0.000004062 9 7 -0.000000311 0.000001864 -0.000000479 10 6 0.000000015 0.000000065 0.000000164 11 6 0.000000116 -0.000000310 -0.000001218 12 6 0.000000158 -0.000001023 0.000001020 13 6 0.000000004 0.000000306 0.000000123 14 6 -0.000000049 0.000000786 -0.000002086 15 6 0.000000245 -0.000000763 -0.000001197 16 6 0.000000023 -0.000000621 -0.000000058 17 6 -0.000000335 0.000001445 0.000000359 18 6 0.000000165 -0.000000869 -0.000001302 19 6 0.000000041 -0.000000405 -0.000000062 20 6 -0.000000363 0.000001676 0.000000491 21 6 0.000000088 -0.000001349 0.000002962 22 6 0.000000445 -0.000002050 -0.000001516 23 6 -0.000000133 0.000000775 0.000000184 24 6 0.000000108 -0.000000303 -0.000001095 25 6 -0.000000236 0.000000173 0.000003931 26 6 0.000000222 -0.000000938 -0.000001306 27 6 -0.000000141 0.000000915 -0.000000725 28 6 0.000000111 -0.000000404 -0.000001132 29 6 -0.000000269 0.000001466 -0.000000528 30 6 -0.000000096 0.000000838 -0.000000800 31 6 -0.000000247 0.000001382 -0.000000612 32 1 0.000000253 -0.000001020 -0.000001476 33 1 0.000000158 -0.000001096 0.000001072 34 1 0.000000291 -0.000001860 0.000000763 35 1 -0.000000194 0.000001515 -0.000001798 36 1 -0.000000118 0.000001147 -0.000002051 37 1 0.000000037 0.000000524 -0.000003008 38 1 -0.000000299 0.000001141 0.000001395 39 1 -0.000000419 0.000002152 0.000000605 40 1 0.000000223 -0.000001128 -0.000000227 41 1 -0.000000494 0.000002591 0.000000675 42 1 0.000000278 -0.000002231 0.000002722 43 1 0.000000599 -0.000002799 -0.000001638 44 1 -0.000000375 0.000000868 0.000004613 45 1 0.000000416 -0.000001883 -0.000001605 46 1 -0.000000211 0.000001405 -0.000000522 47 1 0.000000232 -0.000000894 -0.000001320 48 1 -0.000000433 0.000002411 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004613 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000018 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= -9.55D-12 DEPred=-6.58D-12 R= 1.45D+00 Trust test= 1.45D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00076 0.00179 0.00288 0.00344 0.00493 Eigenvalues --- 0.00563 0.00977 0.01209 0.01470 0.01575 Eigenvalues --- 0.01826 0.01910 0.01941 0.02068 0.02081 Eigenvalues --- 0.02134 0.02139 0.02152 0.02175 0.02193 Eigenvalues --- 0.02195 0.02206 0.02212 0.02234 0.02245 Eigenvalues --- 0.02260 0.02269 0.02278 0.02297 0.02459 Eigenvalues --- 0.02516 0.02561 0.02847 0.02913 0.03870 Eigenvalues --- 0.04683 0.04935 0.05498 0.05612 0.05690 Eigenvalues --- 0.05777 0.05843 0.06345 0.06624 0.06823 Eigenvalues --- 0.07406 0.08029 0.08464 0.09311 0.11803 Eigenvalues --- 0.13502 0.14691 0.15808 0.15972 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16011 0.16019 Eigenvalues --- 0.16040 0.16080 0.16175 0.16942 0.17323 Eigenvalues --- 0.17597 0.18804 0.20059 0.21982 0.22395 Eigenvalues --- 0.22700 0.23133 0.23474 0.23792 0.24167 Eigenvalues --- 0.24491 0.24715 0.24945 0.25017 0.25047 Eigenvalues --- 0.25276 0.25759 0.25871 0.26564 0.27372 Eigenvalues --- 0.28598 0.29110 0.29845 0.30512 0.31319 Eigenvalues --- 0.32328 0.32972 0.34384 0.34457 0.34471 Eigenvalues --- 0.34525 0.34805 0.34847 0.35145 0.35242 Eigenvalues --- 0.35402 0.35416 0.35459 0.35506 0.35546 Eigenvalues --- 0.35623 0.35653 0.35836 0.36022 0.36140 Eigenvalues --- 0.37020 0.41380 0.41874 0.42463 0.42787 Eigenvalues --- 0.43060 0.44862 0.45136 0.45846 0.46382 Eigenvalues --- 0.46763 0.47358 0.47599 0.47748 0.47822 Eigenvalues --- 0.48716 0.48834 0.50185 0.50814 0.52523 Eigenvalues --- 0.53548 0.54323 0.56510 0.57626 0.61572 Eigenvalues --- 0.65144 0.67152 1.26598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.20087140D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.63985726D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63846 0.00000 0.00000 -0.00000 -0.00000 2.63845 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 -0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 -0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 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0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 -0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.639814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709281 2.571364 2 9 0 -3.564332 -1.101374 1.742727 3 9 0 -7.000660 -1.092412 -1.427731 4 8 0 -0.861641 0.273320 -1.259793 5 7 0 -2.120089 2.033935 0.719854 6 7 0 1.546552 -1.026235 0.237136 7 7 0 -1.816548 2.732711 -0.393806 8 7 0 -3.499005 3.732989 0.722349 9 7 0 8.638065 0.955719 -1.671390 10 6 0 -1.551097 -0.214870 -0.139028 11 6 0 -0.886725 -1.567971 0.262913 12 6 0 -1.421549 0.801590 1.018287 13 6 0 -3.028171 -0.455077 -0.473507 14 6 0 -0.802806 -2.519061 -0.932058 15 6 0 0.476092 -1.389262 0.874512 16 6 0 -3.962145 -0.883083 0.470044 17 6 0 -3.505829 -0.255424 -1.770189 18 6 0 2.646857 -0.972236 1.061828 19 6 0 -5.298110 -1.104219 0.181649 20 6 0 -4.838138 -0.464456 -2.111025 21 6 0 -3.125330 2.640829 1.368290 22 6 0 2.399013 -1.310574 2.369016 23 6 0 -5.713735 -0.885732 -1.123061 24 6 0 3.941204 -0.567678 0.495454 25 6 0 -2.673249 3.739744 -0.348569 26 6 0 5.121320 -0.598930 1.252621 27 6 0 4.005403 -0.136984 -0.837285 28 6 0 6.329458 -0.207898 0.701068 29 6 0 5.208884 0.255688 -1.400045 30 6 0 6.380258 0.223346 -0.632135 31 6 0 7.625025 0.627074 -1.205551 32 1 0 -1.531942 -2.012259 1.027370 33 1 0 -0.362452 1.029542 1.164163 34 1 0 -1.834801 0.404888 1.945656 35 1 0 -0.143715 -2.105467 -1.696709 36 1 0 -1.792614 -2.678754 -1.367347 37 1 0 -0.405893 -3.486468 -0.613698 38 1 0 -1.052403 1.228917 -1.322067 39 1 0 -2.797170 0.066024 -2.525145 40 1 0 -5.986652 -1.434895 0.949980 41 1 0 -5.197089 -0.306519 -3.121708 42 1 0 -3.540213 2.262369 2.292237 43 1 0 3.081813 -1.342844 3.205991 44 1 0 -2.693184 4.502174 -1.115180 45 1 0 5.103100 -0.938053 2.283133 46 1 0 3.093001 -0.114376 -1.422588 47 1 0 7.237091 -0.236680 1.294410 48 1 0 5.248620 0.589031 -2.431662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603977 4.267253 6.291343 0.000000 5 N 5.065637 3.600315 6.181112 2.932995 0.000000 6 N 2.560129 5.328563 8.708100 3.119140 4.800200 7 N 5.924183 4.724376 6.524997 2.776758 1.349319 8 N 7.146102 4.941306 6.337897 4.780574 2.188195 9 N 9.347199 12.836912 15.774154 9.533074 11.073323 10 C 3.855038 2.894823 5.668207 1.403494 2.473571 11 C 2.831674 3.094695 6.361182 2.389480 3.834542 12 C 3.663286 2.955943 6.379399 2.404623 1.447652 13 C 5.009703 2.369992 4.134902 2.417160 2.905840 14 C 3.915609 4.097601 6.379218 2.812164 5.019345 15 C 1.747907 4.142669 7.828810 3.018106 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249032 3.613812 3.609941 2.744413 3.655374 18 C 2.535926 6.249733 9.964283 4.387584 5.646042 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652271 21 C 5.946995 3.786425 6.064076 4.199548 1.341379 22 C 1.711330 5.999791 10.139860 5.129215 5.858991 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627161 11.121977 5.182228 6.599850 25 C 7.065185 5.348268 6.575775 4.016012 2.087414 26 C 4.701654 8.713966 12.424581 6.547432 7.723589 27 C 4.970653 8.055271 11.063223 4.902548 6.682756 28 C 6.075739 9.988515 13.527979 7.469167 8.741912 29 C 6.288124 9.417428 12.283775 6.072171 7.833900 30 C 6.762370 10.309690 13.468971 7.269219 8.795568 31 C 8.187134 11.699640 14.728091 8.494209 10.032632 32 H 2.769451 2.339242 6.064694 3.302164 4.100265 33 H 3.273000 3.889418 7.435484 2.587784 2.072561 34 H 3.395226 2.302452 6.348839 3.352500 2.058586 35 H 4.378014 4.953639 6.936593 2.522883 5.184639 36 H 4.785770 3.911479 5.444619 3.097260 5.164599 37 H 3.825241 4.606208 7.062940 3.842025 5.932259 38 H 5.199049 4.597064 6.386039 0.976439 2.440789 39 H 6.456635 4.490666 4.496179 2.321715 3.855014 40 H 6.931660 2.570471 2.607492 5.836680 5.199620 41 H 8.349400 5.192342 2.596162 4.753846 5.450069 42 H 5.850913 3.408418 6.088302 4.873191 2.131038 43 H 2.446998 6.809603 11.099116 6.173009 6.681565 44 H 8.000531 6.350298 7.067633 4.610712 3.128576 45 H 4.433103 8.685798 12.660781 7.042577 7.965616 46 H 4.898828 7.437302 10.140936 3.976934 6.031717 47 H 6.776344 10.845249 14.520878 8.507263 9.645861 48 H 7.111679 9.897025 12.404838 6.229626 8.143567 6 7 8 9 10 6 N 0.000000 7 N 5.083130 0.000000 8 N 6.952934 2.253224 0.000000 9 N 7.606587 10.681239 12.678789 0.000000 10 C 3.224166 2.970455 4.485744 10.370026 0.000000 11 C 2.492986 4.448788 5.927501 10.041522 1.560074 12 C 3.572222 2.424718 3.605066 10.414123 1.545752 13 C 4.664690 3.411212 4.380827 11.812127 1.533402 14 C 3.019110 5.375732 7.006760 10.087158 2.549144 15 C 1.297660 4.884208 6.485523 8.865571 2.552638 16 C 5.515477 4.292294 4.646103 12.912483 2.575000 17 C 5.490907 3.698250 4.703215 12.204539 2.546234 18 C 1.376119 5.980593 7.747645 6.861637 4.431533 19 C 6.845331 5.212912 5.189192 14.208943 3.864438 20 C 6.825959 4.722363 5.238304 13.557958 3.841315 21 C 6.045937 2.196891 1.322757 12.266079 3.592385 22 C 2.313537 6.461602 7.933200 7.770890 4.805646 23 C 7.387939 5.367775 5.444552 14.479840 4.329657 24 C 2.451807 6.695899 8.596739 5.392259 5.540073 25 C 6.392522 1.322913 1.352325 11.723757 4.116078 26 C 3.740690 7.870487 9.662128 4.830556 6.826811 27 C 2.826852 6.505915 8.586343 4.832317 5.600743 28 C 4.874535 8.729453 10.589133 3.508879 7.925211 29 C 4.211456 7.516972 9.613715 3.510406 6.892673 30 C 5.067721 8.575625 10.571284 2.591161 7.958743 31 C 6.462399 9.707520 11.709293 1.162439 9.276183 32 H 3.327738 4.961398 6.080316 10.932577 2.142769 33 H 2.954640 2.728085 4.164348 9.436902 2.158644 34 H 4.049779 3.300329 3.916926 11.093573 2.193284 35 H 2.785947 5.282413 7.155234 9.300063 2.825146 36 H 4.056503 5.498391 6.956223 11.049928 2.763661 37 H 3.254029 6.380948 7.966990 10.131383 3.498595 38 H 3.777750 1.925353 4.054118 9.700610 1.932044 39 H 5.262237 3.551823 4.948275 11.501524 2.706502 40 H 7.577883 6.046855 5.739967 15.048886 4.727424 41 H 7.568125 5.301549 5.829055 13.968112 4.711479 42 H 6.396370 3.225999 2.151504 12.873544 4.000543 43 H 3.357286 7.318650 8.674084 7.742362 5.824546 44 H 7.097001 2.102349 2.148838 11.886291 4.950529 45 H 4.104012 8.277805 9.912159 5.632105 7.118161 46 H 2.444928 5.767839 7.928273 5.652853 4.819261 47 H 5.841529 9.676557 11.460772 3.490059 8.904352 48 H 4.841164 7.659296 9.815966 3.492966 7.220705 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485100 0.000000 16 C 3.157559 3.097308 1.394914 3.824099 4.485283 17 C 3.565948 3.638282 1.396210 3.623927 4.912812 18 C 3.671426 4.438500 5.901750 4.274158 2.218382 19 C 4.436438 4.399976 2.450151 4.842508 5.822604 20 C 4.739936 4.802972 2.440806 4.679238 6.165204 21 C 4.893588 2.531437 3.603649 6.108206 5.427310 22 C 3.911266 4.569727 6.185964 4.754911 2.436670 23 C 5.068175 5.084809 2.796361 5.178945 6.523634 24 C 4.935946 5.559439 7.037311 5.324595 3.581296 25 C 5.633597 3.473874 4.211663 6.558327 6.141741 26 C 6.165644 6.695185 8.331532 6.599621 4.727127 27 C 5.214506 5.811701 7.050154 5.366763 4.117582 28 C 7.356295 7.822903 9.434296 7.673185 5.973909 29 C 6.576292 7.078770 8.319420 6.637670 5.502617 30 C 7.537836 7.995402 9.434191 7.694619 6.303147 31 C 8.912042 9.317533 10.733011 9.000072 7.713592 32 H 1.094573 2.816028 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576367 34 H 2.760914 1.090029 2.831258 4.230335 3.115534 35 H 2.163581 4.177923 3.541200 1.090941 2.740125 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093055 2.718628 38 H 3.219036 2.407516 2.731217 3.776472 3.743811 39 H 3.754065 3.871601 2.129349 3.632915 4.938599 40 H 5.147720 5.083964 3.426217 5.620475 6.463346 41 H 5.623714 5.711581 3.426257 5.385130 7.023324 42 H 5.082388 2.871509 3.911015 6.383695 5.610265 43 H 4.945876 5.446551 7.187402 5.796310 3.496818 44 H 6.481442 4.456799 5.009820 7.273569 6.979413 45 H 6.352645 6.870025 8.599413 6.907733 4.857675 46 H 4.559832 5.213255 6.203675 4.604393 3.708128 47 H 8.296548 8.725039 10.418677 8.649067 6.871380 48 H 7.039591 7.512555 8.569119 6.966262 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810997 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145550 2.424299 0.000000 21 C 3.731630 4.287554 6.816619 4.489374 4.968112 22 C 6.652306 7.287903 1.372822 8.004553 8.553540 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909680 7.790310 1.469619 9.260198 9.158669 25 C 4.868461 4.321524 7.245378 5.534890 5.046612 26 C 9.121541 9.147845 2.509726 10.486506 10.512992 27 C 8.108488 7.569870 2.479904 9.408991 8.940797 28 C 10.316314 10.141116 3.778347 11.673625 11.519066 29 C 9.428775 8.737532 3.759335 10.712051 10.097859 30 C 10.459650 9.962886 4.270504 11.781721 11.336339 31 C 11.804689 11.180050 5.699206 13.112174 12.543594 32 H 2.737066 3.848250 4.306414 3.965324 4.814161 33 H 4.134940 4.488026 3.615733 5.466168 5.743749 34 H 2.891694 4.127452 4.771046 4.169369 5.121763 35 H 4.557351 3.838211 4.084242 5.576604 4.990208 36 H 3.362633 2.994981 5.340599 4.143314 3.838149 37 H 4.538617 4.624578 4.295117 5.499225 5.569501 38 H 4.017312 2.902305 4.920626 5.072545 4.221581 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646620 1.083406 3.410365 41 H 3.841639 2.165542 8.914743 3.399809 1.084098 42 H 3.659547 4.779517 7.089176 4.344963 5.339373 43 H 7.570610 8.327177 2.219003 8.912166 9.579554 44 H 5.755362 4.870746 7.951387 6.316569 5.500904 45 H 9.244944 9.539867 2.743335 10.612682 10.879391 46 H 7.344933 6.609483 2.665950 8.600239 7.968655 47 H 11.248124 11.171502 4.654609 12.614362 12.548308 48 H 9.768582 8.819921 4.627223 10.996818 10.146690 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034213 8.842611 0.000000 24 C 7.809754 2.537811 9.794825 0.000000 25 C 2.087964 7.656293 5.589224 7.938340 0.000000 26 C 8.860962 3.027165 11.096150 1.402481 9.063289 27 C 7.964179 3.773350 9.752124 1.402074 7.737716 28 C 9.897143 4.409800 12.199401 2.423938 9.886068 29 C 9.100094 4.955237 10.985589 2.424430 8.681721 30 C 10.010101 5.216333 12.154659 2.801100 9.716555 31 C 11.236102 6.621420 13.424526 4.229821 10.792478 32 H 4.930146 4.212457 4.835370 5.685515 6.023398 33 H 3.204904 3.814905 6.126655 4.638937 3.869540 34 H 2.645420 4.587726 5.111639 6.034170 4.133731 35 H 6.388393 4.860807 5.730789 4.884356 6.510185 36 H 6.128442 5.779452 4.318540 6.387749 6.558242 37 H 6.990522 4.636658 5.932661 5.352271 7.578215 38 H 3.678116 5.655563 5.122436 5.609567 3.143103 39 H 4.679332 7.269673 3.373134 7.411563 4.271892 40 H 4.997367 8.505792 2.161842 9.976020 6.280267 41 H 5.756659 9.426396 2.144062 9.831605 5.516549 42 H 1.081221 6.931539 5.128255 8.198122 3.147717 43 H 7.601015 1.080641 9.813833 2.947278 8.460989 44 H 3.133524 8.476918 6.176838 8.503684 1.081383 45 H 9.019557 2.730977 11.340583 2.164020 9.448770 46 H 7.351720 4.035935 8.845524 2.145650 7.018361 47 H 10.754780 5.070998 13.190501 3.407457 10.803989 48 H 9.421918 5.897056 11.138249 3.408125 8.776233 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805449 6.136431 8.072410 7.514963 8.387777 33 H 5.721145 4.944161 6.821097 6.181731 7.024299 34 H 7.062264 6.492023 8.281282 7.799326 8.611920 35 H 6.220032 4.672121 7.159055 5.857762 7.008489 36 H 7.680650 6.352838 8.737936 7.591640 8.703939 37 H 6.509309 5.543335 7.605431 6.793217 7.734010 38 H 6.934328 5.261378 7.787772 6.336954 7.532040 39 H 8.798645 7.011781 9.683946 8.086947 9.371948 40 H 11.143494 10.233281 12.379581 11.563767 12.577492 41 H 11.211147 9.483310 12.144324 10.562408 11.853847 42 H 9.180958 8.513938 10.297789 9.706000 10.541600 43 H 2.920385 4.319167 4.255577 5.319333 5.297537 44 H 9.627783 8.152918 10.338839 8.975326 10.043358 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341301 3.261744 0.000000 34 H 9.973354 2.603377 1.780094 0.000000 35 H 8.249930 3.058834 4.249790 4.735871 0.000000 36 H 9.982314 2.499367 4.712257 4.526215 1.776515 37 H 9.042519 2.476769 4.853558 4.871831 1.774490 38 H 8.699055 4.031752 2.587880 3.459651 3.476231 39 H 10.520373 4.305858 4.524070 4.585744 3.527392 40 H 13.934697 4.492636 6.144180 4.649090 6.449382 41 H 12.998071 5.792900 6.597535 6.122847 5.550083 42 H 11.814028 4.889324 3.590346 2.545346 6.820989 43 H 6.631972 5.145994 4.654056 5.368064 5.917947 44 H 11.022250 6.955345 4.763076 5.185874 7.106256 45 H 4.580463 6.837737 5.915724 7.074734 6.688129 46 H 4.597401 5.567257 4.465421 5.991489 3.809976 47 H 2.673270 8.950974 7.705409 9.117837 8.180187 48 H 2.674341 8.044105 6.678932 8.328846 6.072705 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977417 4.811925 0.000000 39 H 3.143792 4.689566 2.417421 0.000000 40 H 4.950469 6.148082 6.050198 4.949954 0.000000 41 H 4.505078 6.273575 4.772283 2.500857 4.298288 42 H 6.392289 7.163628 4.507818 5.346328 4.632114 43 H 6.816166 5.599040 6.648986 8.330262 9.345326 44 H 7.241570 8.324758 3.667312 4.655990 7.096520 45 H 7.994181 6.725701 7.455431 9.302794 11.180642 46 H 5.517999 4.926212 4.358775 5.995188 9.476969 47 H 9.725443 8.521573 8.815308 10.740904 13.282384 48 H 7.835187 7.203346 6.429895 8.063312 11.906431 41 42 43 44 45 41 H 0.000000 42 H 6.217333 0.000000 43 H 10.471579 7.594982 0.000000 44 H 5.780936 4.164694 9.283714 0.000000 45 H 11.649251 9.216814 2.258567 10.095873 0.000000 46 H 8.464603 7.965449 4.788842 7.408574 4.295500 47 H 13.195295 11.108159 4.705749 11.263802 2.454264 48 H 10.506712 10.117256 6.341161 8.950869 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321806451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3398 3217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 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 0.000000693 -0.000002280 -0.000001554 2 9 0.000000325 -0.000001743 -0.000000403 3 9 -0.000000234 0.000000978 0.000000216 4 8 -0.000000282 0.000001209 0.000000570 5 7 0.000000119 -0.000000710 0.000002210 6 7 -0.000000148 -0.000000215 -0.000001261 7 7 -0.000000304 0.000000161 0.000003050 8 7 -0.000000182 -0.000000797 0.000004117 9 7 -0.000000263 0.000001859 -0.000000510 10 6 -0.000000188 0.000000106 0.000000044 11 6 0.000000119 -0.000000347 -0.000001200 12 6 0.000000077 -0.000000999 0.000001143 13 6 -0.000000138 0.000000217 0.000000404 14 6 -0.000000063 0.000000867 -0.000002006 15 6 0.000000070 -0.000000819 -0.000001347 16 6 0.000000304 -0.000000514 -0.000000314 17 6 -0.000000153 0.000001411 0.000000584 18 6 0.000000455 -0.000000861 -0.000000968 19 6 0.000000165 -0.000000422 0.000000039 20 6 -0.000000186 0.000001755 0.000000332 21 6 0.000000171 -0.000001459 0.000002988 22 6 0.000000294 -0.000002105 -0.000001497 23 6 -0.000000314 0.000000689 0.000000352 24 6 0.000000083 -0.000000303 -0.000001084 25 6 -0.000000046 0.000000231 0.000003729 26 6 0.000000306 -0.000000921 -0.000001256 27 6 -0.000000071 0.000000905 -0.000000762 28 6 0.000000216 -0.000000274 -0.000001415 29 6 -0.000000024 0.000001479 -0.000000527 30 6 -0.000000054 0.000000808 -0.000000727 31 6 -0.000000517 0.000001318 -0.000000463 32 1 0.000000243 -0.000001008 -0.000001518 33 1 0.000000132 -0.000001100 0.000001049 34 1 0.000000359 -0.000001811 0.000000721 35 1 -0.000000189 0.000001494 -0.000001817 36 1 -0.000000093 0.000001136 -0.000002049 37 1 0.000000064 0.000000513 -0.000003018 38 1 -0.000000245 0.000001050 0.000001304 39 1 -0.000000462 0.000002167 0.000000568 40 1 0.000000196 -0.000001126 -0.000000250 41 1 -0.000000528 0.000002598 0.000000632 42 1 0.000000320 -0.000002280 0.000002680 43 1 0.000000557 -0.000002796 -0.000001663 44 1 -0.000000388 0.000000916 0.000004598 45 1 0.000000398 -0.000001836 -0.000001614 46 1 -0.000000302 0.000001372 -0.000000554 47 1 0.000000150 -0.000000871 -0.000001346 48 1 -0.000000439 0.000002359 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004598 RMS 0.000001255 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 0.000000063 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 58 DE= 1.32D-11 DEPred=-2.64D-12 R=-5.00D+00 Trust test=-5.00D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00042 0.00165 0.00320 0.00368 0.00574 Eigenvalues --- 0.00582 0.00981 0.01252 0.01492 0.01564 Eigenvalues --- 0.01826 0.01915 0.01978 0.02068 0.02081 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02195 Eigenvalues --- 0.02195 0.02209 0.02212 0.02238 0.02249 Eigenvalues --- 0.02262 0.02274 0.02282 0.02294 0.02466 Eigenvalues --- 0.02518 0.02554 0.02843 0.02903 0.03883 Eigenvalues --- 0.04851 0.04942 0.05518 0.05622 0.05690 Eigenvalues --- 0.05788 0.05851 0.06401 0.06608 0.06860 Eigenvalues --- 0.07555 0.08141 0.08470 0.09367 0.12443 Eigenvalues --- 0.14115 0.14709 0.15804 0.15972 0.16000 Eigenvalues --- 0.16003 0.16005 0.16005 0.16011 0.16021 Eigenvalues --- 0.16042 0.16096 0.16194 0.16977 0.17182 Eigenvalues --- 0.17640 0.18903 0.20248 0.21981 0.22405 Eigenvalues --- 0.22741 0.23225 0.23479 0.23921 0.24202 Eigenvalues --- 0.24482 0.24699 0.24944 0.25008 0.25060 Eigenvalues --- 0.25309 0.25789 0.25877 0.26496 0.27325 Eigenvalues --- 0.28759 0.29106 0.29859 0.30538 0.31580 Eigenvalues --- 0.32348 0.33077 0.34353 0.34461 0.34471 Eigenvalues --- 0.34529 0.34772 0.34837 0.35151 0.35331 Eigenvalues --- 0.35405 0.35416 0.35463 0.35520 0.35541 Eigenvalues --- 0.35613 0.35652 0.35856 0.36030 0.36202 Eigenvalues --- 0.36905 0.41530 0.42313 0.42546 0.42678 Eigenvalues --- 0.43122 0.44853 0.45562 0.45853 0.46334 Eigenvalues --- 0.46722 0.47006 0.47615 0.47765 0.47951 Eigenvalues --- 0.48630 0.48833 0.50571 0.50846 0.52681 Eigenvalues --- 0.53724 0.54327 0.56719 0.57646 0.61472 Eigenvalues --- 0.65499 0.67047 1.27126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.15704948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13663 0.86337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 0.00000 -0.00000 2.05986 R24 2.63601 -0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63845 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.199933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709270 2.571364 2 9 0 -3.564334 -1.101383 1.742721 3 9 0 -7.000655 -1.092417 -1.427744 4 8 0 -0.861641 0.273334 -1.259786 5 7 0 -2.120099 2.033935 0.719868 6 7 0 1.546555 -1.026233 0.237133 7 7 0 -1.816559 2.732718 -0.393787 8 7 0 -3.499023 3.732981 0.722369 9 7 0 8.638074 0.955690 -1.671400 10 6 0 -1.551098 -0.214863 -0.139025 11 6 0 -0.886723 -1.567965 0.262910 12 6 0 -1.421554 0.801590 1.018296 13 6 0 -3.028170 -0.455073 -0.473508 14 6 0 -0.802802 -2.519050 -0.932065 15 6 0 0.476094 -1.389256 0.874509 16 6 0 -3.962145 -0.883086 0.470039 17 6 0 -3.505825 -0.255415 -1.770191 18 6 0 2.646859 -0.972231 1.061826 19 6 0 -5.298108 -1.104226 0.181640 20 6 0 -4.838133 -0.464449 -2.111030 21 6 0 -3.125344 2.640820 1.368305 22 6 0 2.399013 -1.310564 2.369016 23 6 0 -5.713731 -0.885734 -1.123070 24 6 0 3.941207 -0.567678 0.495451 25 6 0 -2.673264 3.739747 -0.348547 26 6 0 5.121317 -0.598896 1.252630 27 6 0 4.005413 -0.137025 -0.837300 28 6 0 6.329456 -0.207872 0.701074 29 6 0 5.208896 0.255639 -1.400063 30 6 0 6.380264 0.223331 -0.632142 31 6 0 7.625033 0.627051 -1.205560 32 1 0 -1.531940 -2.012258 1.027364 33 1 0 -0.362458 1.029545 1.164174 34 1 0 -1.834805 0.404883 1.945663 35 1 0 -0.143713 -2.105450 -1.696715 36 1 0 -1.792609 -2.678744 -1.367354 37 1 0 -0.405885 -3.486457 -0.613710 38 1 0 -1.052407 1.228930 -1.322056 39 1 0 -2.797166 0.066038 -2.525143 40 1 0 -5.986651 -1.434907 0.949967 41 1 0 -5.197082 -0.306509 -3.121713 42 1 0 -3.540228 2.262352 2.292249 43 1 0 3.081813 -1.342835 3.205991 44 1 0 -2.693201 4.502180 -1.115154 45 1 0 5.103092 -0.937985 2.283153 46 1 0 3.093016 -0.114443 -1.422611 47 1 0 7.237085 -0.236627 1.294425 48 1 0 5.248638 0.588951 -2.431690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603971 4.267252 6.291342 0.000000 5 N 5.065628 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328567 8.708100 3.119142 4.800210 7 N 5.924174 4.724374 6.524996 2.776758 1.349319 8 N 7.146093 4.941301 6.337892 4.780573 2.188195 9 N 9.347200 12.836920 15.774155 9.533080 11.073349 10 C 3.855033 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663278 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915613 4.097599 6.379214 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249029 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646048 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946986 3.786420 6.064073 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129210 5.858988 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627166 11.121977 5.182230 6.599862 25 C 7.065176 5.348265 6.575773 4.016012 2.087414 26 C 4.701655 8.713967 12.424580 6.547427 7.723583 27 C 4.970653 8.055282 11.063225 4.902561 6.682794 28 C 6.075740 9.988517 13.527977 7.469164 8.741912 29 C 6.288125 9.417439 12.283777 6.072183 7.833940 30 C 6.762371 10.309698 13.468971 7.269224 8.795589 31 C 8.187135 11.699648 14.728092 8.494214 10.032655 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272990 3.889419 7.435484 2.587782 2.072561 34 H 3.395218 2.302453 6.348842 3.352500 2.058586 35 H 4.378018 4.953637 6.936587 2.522884 5.184639 36 H 4.785773 3.911476 5.444614 3.097263 5.164600 37 H 3.825248 4.606208 7.062937 3.842025 5.932259 38 H 5.199043 4.597064 6.386038 0.976439 2.440790 39 H 6.456632 4.490666 4.496179 2.321715 3.855014 40 H 6.931661 2.570471 2.607492 5.836680 5.199619 41 H 8.349398 5.192342 2.596162 4.753845 5.450069 42 H 5.850904 3.408412 6.088299 4.873189 2.131038 43 H 2.446998 6.809605 11.099116 6.173005 6.681561 44 H 8.000523 6.350294 7.067630 4.610712 3.128576 45 H 4.433103 8.685795 12.660778 7.042567 7.965592 46 H 4.898829 7.437317 10.140940 3.976958 6.031775 47 H 6.776344 10.845248 14.520876 8.507256 9.645851 48 H 7.111680 9.897040 12.404841 6.229645 8.143621 6 7 8 9 10 6 N 0.000000 7 N 5.083139 0.000000 8 N 6.952944 2.253224 0.000000 9 N 7.606587 10.681267 12.678825 0.000000 10 C 3.224170 2.970456 4.485743 10.370034 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572230 2.424718 3.605066 10.414141 1.545752 13 C 4.664691 3.411212 4.380824 11.812132 1.533402 14 C 3.019106 5.375733 7.006758 10.087148 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292292 4.646099 12.912489 2.575000 17 C 5.490907 3.698249 4.703212 12.204541 2.546233 18 C 1.376119 5.980598 7.747653 6.861637 4.431534 19 C 6.845333 5.212911 5.189187 14.208948 3.864437 20 C 6.825959 4.722363 5.238300 13.557958 3.841314 21 C 6.045946 2.196891 1.322757 12.266110 3.592383 22 C 2.313537 6.461599 7.933198 7.770891 4.805644 23 C 7.387939 5.367774 5.444548 14.479842 4.329657 24 C 2.451807 6.695911 8.596755 5.392259 5.540077 25 C 6.392531 1.322913 1.352326 11.723791 4.116078 26 C 3.740692 7.870480 9.662122 4.830556 6.826808 27 C 2.826850 6.505958 8.586389 4.832317 5.600756 28 C 4.874536 8.729453 10.589135 3.508878 7.925210 29 C 4.211455 7.517016 9.613766 3.510406 6.892686 30 C 5.067721 8.575648 10.571313 2.591161 7.958749 31 C 6.462399 9.707546 11.709326 1.162439 9.276190 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954650 2.728085 4.164349 9.436922 2.158644 34 H 4.049786 3.300329 3.916926 11.093590 2.193285 35 H 2.785944 5.282414 7.155233 9.300054 2.825146 36 H 4.056500 5.498392 6.956221 11.049919 2.763662 37 H 3.254022 6.380948 7.966988 10.131366 3.498595 38 H 3.777755 1.925354 4.054118 9.700625 1.932044 39 H 5.262237 3.551823 4.948273 11.501525 2.706502 40 H 7.577885 6.046854 5.739962 15.048890 4.727424 41 H 7.568123 5.301549 5.829053 13.968110 4.711478 42 H 6.396378 3.225999 2.151504 12.873574 4.000541 43 H 3.357286 7.318645 8.674081 7.742364 5.824544 44 H 7.097011 2.102349 2.148838 11.886328 4.950528 45 H 4.104015 8.277779 9.912132 5.632104 7.118153 46 H 2.444925 5.767905 7.928341 5.652853 4.819282 47 H 5.841530 9.676545 11.460761 3.490059 8.904348 48 H 4.841162 7.659359 9.816037 3.492967 7.220723 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438505 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822605 20 C 4.739935 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569724 6.185962 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523634 24 C 4.935946 5.559449 7.037314 5.324591 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165646 6.695180 8.331529 6.599626 4.727129 27 C 5.214504 5.811731 7.050163 5.366745 4.117581 28 C 7.356296 7.822903 9.434295 7.673187 5.973910 29 C 6.576290 7.078799 8.319428 6.637653 5.502616 30 C 7.537835 7.995417 9.434195 7.694611 6.303147 31 C 8.912042 9.317550 10.733016 9.000063 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760914 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147720 5.083965 3.426217 5.620472 6.463347 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871508 3.911012 6.383691 5.610265 43 H 4.945876 5.446548 7.187401 5.796311 3.496817 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352649 6.870007 8.599408 6.907748 4.857678 46 H 4.559829 5.213299 6.203688 4.604364 3.708126 47 H 8.296550 8.725032 10.418674 8.649074 6.871381 48 H 7.039588 7.512594 8.569131 6.966237 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287552 6.816626 4.489370 4.968110 22 C 6.652307 7.287900 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790310 1.469619 9.260200 9.158669 25 C 4.868458 4.321522 7.245385 5.534887 5.046610 26 C 9.121540 9.147842 2.509727 10.486506 10.512989 27 C 8.108497 7.569875 2.479904 9.408998 8.940800 28 C 10.316315 10.141113 3.778348 11.673625 11.519063 29 C 9.428784 8.737537 3.759335 10.712057 10.097861 30 C 10.459655 9.962887 4.270505 11.781725 11.336339 31 C 11.804695 11.180052 5.699207 13.112178 12.543594 32 H 2.737067 3.848251 4.306414 3.965325 4.814161 33 H 4.134940 4.488026 3.615740 5.466169 5.743749 34 H 2.891696 4.127453 4.771051 4.169371 5.121765 35 H 4.557347 3.838206 4.084241 5.576599 4.990203 36 H 3.362630 2.994980 5.340598 4.143309 3.838146 37 H 4.538616 4.624577 4.295113 5.499224 5.569499 38 H 4.017311 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659542 4.779514 7.089183 4.344958 5.339370 43 H 7.570610 8.327175 2.219003 8.912167 9.579552 44 H 5.755358 4.870744 7.951394 6.316566 5.500901 45 H 9.244940 9.539862 2.743336 10.612680 10.879386 46 H 7.344946 6.609493 2.665950 8.600248 7.968661 47 H 11.248123 11.171497 4.654609 12.614360 12.548303 48 H 9.768594 8.819930 4.627223 10.996826 10.146695 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034211 8.842611 0.000000 24 C 7.809768 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589222 7.938354 0.000000 26 C 8.860957 3.027165 11.096148 1.402481 9.063282 27 C 7.964221 3.773351 9.752128 1.402074 7.737763 28 C 9.897146 4.409801 12.199400 2.423938 9.886070 29 C 9.100138 4.955239 10.985593 2.424430 8.681771 30 C 10.010126 5.216334 12.154660 2.801100 9.716582 31 C 11.236131 6.621421 13.424528 4.229821 10.792509 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814902 6.126655 4.638948 3.869540 34 H 2.645420 4.587724 5.111642 6.034178 4.133730 35 H 6.388392 4.860809 5.730784 4.884353 6.510185 36 H 6.128439 5.779453 4.318536 6.387746 6.558242 37 H 6.990520 4.636660 5.932659 5.352263 7.578215 38 H 3.678116 5.655559 5.122435 5.609574 3.143103 39 H 4.679331 7.269670 3.373134 7.411562 4.271891 40 H 4.997363 8.505794 2.161842 9.976023 6.280264 41 H 5.756658 9.426394 2.144062 9.831603 5.516548 42 H 1.081221 6.931538 5.128252 8.198135 3.147717 43 H 7.601012 1.080640 9.813832 2.947279 8.460986 44 H 3.133524 8.476915 6.176834 8.503698 1.081383 45 H 9.019531 2.730976 11.340580 2.164020 9.448742 46 H 7.351781 4.035937 8.845531 2.145650 7.018431 47 H 10.754770 5.070998 13.190499 3.407457 10.803977 48 H 9.421979 5.897058 11.138254 3.408125 8.776305 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136428 8.072411 7.514961 8.387776 33 H 5.721139 4.944197 6.821098 6.181766 7.024317 34 H 7.062259 6.492049 8.281282 7.799352 8.611934 35 H 6.220038 4.672102 7.159058 5.857744 7.008481 36 H 7.680655 6.352823 8.737938 7.591624 8.703932 37 H 6.509316 5.543306 7.605432 6.793188 7.733996 38 H 6.934322 5.261404 7.787770 6.336979 7.532052 39 H 8.798641 7.011785 9.683943 8.086952 9.371948 40 H 11.143495 10.233288 12.379583 11.563774 12.577496 41 H 11.211143 9.483311 12.144321 10.562409 11.853845 42 H 9.180954 8.513976 10.297792 9.706042 10.541624 43 H 2.920384 4.319169 4.255577 5.319336 5.297539 44 H 9.627776 8.152966 10.338840 8.975379 10.043387 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341321 3.261744 0.000000 34 H 9.973369 2.603377 1.780094 0.000000 35 H 8.249921 3.058834 4.249791 4.735872 0.000000 36 H 9.982306 2.499366 4.712258 4.526215 1.776515 37 H 9.042504 2.476770 4.853559 4.871831 1.774490 38 H 8.699068 4.031752 2.587880 3.459652 3.476232 39 H 10.520373 4.305859 4.524070 4.585745 3.527388 40 H 13.934701 4.492636 6.144181 4.649093 6.449378 41 H 12.998069 5.792900 6.597534 6.122849 5.550077 42 H 11.814056 4.889320 3.590347 2.545345 6.820986 43 H 6.631974 5.145994 4.654052 5.368061 5.917949 44 H 11.022284 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837742 5.915701 7.074716 6.688145 46 H 4.597401 5.567253 4.465475 5.991527 3.809942 47 H 2.673269 8.950976 7.705401 9.117831 8.180195 48 H 2.674341 8.044102 6.678978 8.328881 6.072679 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143793 4.689566 2.417420 0.000000 40 H 4.950464 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392284 7.163625 4.507817 5.346326 4.632109 43 H 6.816167 5.599042 6.648982 8.330259 9.345328 44 H 7.241570 8.324758 3.667312 4.655989 7.096516 45 H 7.994195 6.725724 7.455416 9.302787 11.180640 46 H 5.517973 4.926166 4.358818 5.995198 9.476978 47 H 9.725450 8.521582 8.815300 10.740898 13.282384 48 H 7.835164 7.203306 6.429932 8.063320 11.906440 41 42 43 44 45 41 H 0.000000 42 H 6.217331 0.000000 43 H 10.471576 7.594980 0.000000 44 H 5.780934 4.164694 9.283710 0.000000 45 H 11.649246 9.216790 2.258562 10.095844 0.000000 46 H 8.464607 7.965505 4.788845 7.408647 4.295500 47 H 13.195290 11.108151 4.705748 11.263789 2.454264 48 H 10.506714 10.117313 6.341165 8.950946 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319495571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3245 504. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000461 -0.000002328 -0.000001567 2 9 0.000000349 -0.000001748 -0.000000301 3 9 -0.000000154 0.000000989 0.000000259 4 8 -0.000000232 0.000001093 0.000000468 5 7 0.000000105 -0.000000786 0.000002215 6 7 0.000000082 -0.000000179 -0.000001026 7 7 -0.000000216 0.000000290 0.000002856 8 7 -0.000000025 -0.000000784 0.000003987 9 7 -0.000000282 0.000001871 -0.000000501 10 6 0.000000029 0.000000049 0.000000144 11 6 0.000000129 -0.000000296 -0.000001180 12 6 0.000000124 -0.000000997 0.000001043 13 6 0.000000004 0.000000301 0.000000191 14 6 -0.000000041 0.000000801 -0.000002059 15 6 0.000000242 -0.000000780 -0.000001325 16 6 0.000000073 -0.000000632 -0.000000024 17 6 -0.000000361 0.000001441 0.000000333 18 6 0.000000205 -0.000000858 -0.000001312 19 6 0.000000031 -0.000000402 -0.000000089 20 6 -0.000000338 0.000001681 0.000000500 21 6 0.000000076 -0.000001361 0.000003014 22 6 0.000000476 -0.000002050 -0.000001533 23 6 -0.000000136 0.000000770 0.000000190 24 6 0.000000077 -0.000000302 -0.000001095 25 6 -0.000000200 0.000000149 0.000003934 26 6 0.000000207 -0.000000946 -0.000001318 27 6 -0.000000125 0.000000904 -0.000000670 28 6 0.000000148 -0.000000379 -0.000001187 29 6 -0.000000241 0.000001470 -0.000000529 30 6 -0.000000087 0.000000832 -0.000000793 31 6 -0.000000307 0.000001367 -0.000000563 32 1 0.000000229 -0.000001015 -0.000001484 33 1 0.000000148 -0.000001089 0.000001068 34 1 0.000000296 -0.000001867 0.000000770 35 1 -0.000000192 0.000001515 -0.000001804 36 1 -0.000000129 0.000001144 -0.000002056 37 1 0.000000044 0.000000523 -0.000003011 38 1 -0.000000269 0.000001140 0.000001364 39 1 -0.000000411 0.000002154 0.000000608 40 1 0.000000225 -0.000001127 -0.000000225 41 1 -0.000000490 0.000002591 0.000000680 42 1 0.000000270 -0.000002265 0.000002750 43 1 0.000000592 -0.000002794 -0.000001627 44 1 -0.000000374 0.000000870 0.000004615 45 1 0.000000420 -0.000001880 -0.000001612 46 1 -0.000000222 0.000001407 -0.000000525 47 1 0.000000220 -0.000000896 -0.000001331 48 1 -0.000000428 0.000002410 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004615 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000018 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 DE= -1.05D-11 DEPred=-2.20D-11 R= 4.75D-01 Trust test= 4.75D-01 RLast= 6.54D-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 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00085 0.00177 0.00293 0.00331 0.00478 Eigenvalues --- 0.00560 0.00972 0.01201 0.01455 0.01576 Eigenvalues --- 0.01817 0.01892 0.01940 0.02067 0.02081 Eigenvalues --- 0.02131 0.02137 0.02149 0.02175 0.02193 Eigenvalues --- 0.02195 0.02207 0.02212 0.02235 0.02245 Eigenvalues --- 0.02263 0.02269 0.02278 0.02294 0.02452 Eigenvalues --- 0.02516 0.02550 0.02853 0.02915 0.03842 Eigenvalues --- 0.04608 0.04934 0.05493 0.05611 0.05689 Eigenvalues --- 0.05771 0.05826 0.06305 0.06604 0.06808 Eigenvalues --- 0.07242 0.07992 0.08451 0.09295 0.11631 Eigenvalues --- 0.13364 0.14659 0.15818 0.15972 0.16001 Eigenvalues --- 0.16003 0.16004 0.16005 0.16012 0.16020 Eigenvalues --- 0.16042 0.16075 0.16154 0.16894 0.17296 Eigenvalues --- 0.17576 0.18794 0.19898 0.21976 0.22391 Eigenvalues --- 0.22703 0.23131 0.23500 0.23767 0.24149 Eigenvalues --- 0.24477 0.24712 0.24948 0.25014 0.25038 Eigenvalues --- 0.25212 0.25750 0.25855 0.26528 0.27338 Eigenvalues --- 0.28546 0.29127 0.29889 0.30487 0.31358 Eigenvalues --- 0.32296 0.32987 0.34344 0.34444 0.34465 Eigenvalues --- 0.34508 0.34779 0.34835 0.35010 0.35196 Eigenvalues --- 0.35402 0.35415 0.35456 0.35504 0.35545 Eigenvalues --- 0.35615 0.35651 0.35840 0.36021 0.36140 Eigenvalues --- 0.36682 0.41430 0.42053 0.42420 0.42765 Eigenvalues --- 0.43030 0.44885 0.44975 0.45840 0.46357 Eigenvalues --- 0.46717 0.47083 0.47558 0.47715 0.47801 Eigenvalues --- 0.48667 0.48840 0.50269 0.50857 0.52467 Eigenvalues --- 0.53551 0.54382 0.56384 0.57731 0.61385 Eigenvalues --- 0.65305 0.66955 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.27132133D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78942 0.21058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 0.00000 -0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 -0.00000 0.00000 0.00000 2.55552 R15 2.19669 0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 0.00000 -0.00000 0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 -0.00000 0.00000 0.00000 2.61624 R44 2.05041 0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 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0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 -0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 -0.00000 0.00000 0.00000 -0.00817 D85 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00175 D86 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D87 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13901 D88 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D89 -3.04736 0.00000 0.00001 0.00000 0.00001 -3.04736 D90 0.09481 0.00000 0.00001 0.00000 0.00001 0.09482 D91 0.09872 0.00000 0.00001 0.00000 0.00001 0.09873 D92 -3.04229 0.00000 0.00001 0.00000 0.00001 -3.04229 D93 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 -0.00000 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-0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00162 -0.00000 0.00000 -0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 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=-1.325471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709270 2.571365 2 9 0 -3.564334 -1.101381 1.742722 3 9 0 -7.000655 -1.092418 -1.427744 4 8 0 -0.861640 0.273333 -1.259785 5 7 0 -2.120098 2.033936 0.719867 6 7 0 1.546555 -1.026233 0.237134 7 7 0 -1.816557 2.732717 -0.393789 8 7 0 -3.499023 3.732982 0.722365 9 7 0 8.638072 0.955693 -1.671400 10 6 0 -1.551098 -0.214863 -0.139024 11 6 0 -0.886723 -1.567966 0.262912 12 6 0 -1.421554 0.801591 1.018295 13 6 0 -3.028170 -0.455073 -0.473508 14 6 0 -0.802802 -2.519051 -0.932063 15 6 0 0.476094 -1.389257 0.874511 16 6 0 -3.962145 -0.883086 0.470039 17 6 0 -3.505825 -0.255417 -1.770191 18 6 0 2.646859 -0.972232 1.061827 19 6 0 -5.298108 -1.104225 0.181640 20 6 0 -4.838132 -0.464451 -2.111030 21 6 0 -3.125343 2.640821 1.368302 22 6 0 2.399014 -1.310565 2.369016 23 6 0 -5.713731 -0.885735 -1.123070 24 6 0 3.941207 -0.567678 0.495452 25 6 0 -2.673263 3.739746 -0.348550 26 6 0 5.121318 -0.598904 1.252627 27 6 0 4.005411 -0.137017 -0.837297 28 6 0 6.329457 -0.207879 0.701072 29 6 0 5.208894 0.255648 -1.400060 30 6 0 6.380263 0.223333 -0.632142 31 6 0 7.625031 0.627054 -1.205560 32 1 0 -1.531941 -2.012257 1.027366 33 1 0 -0.362457 1.029546 1.164173 34 1 0 -1.834805 0.404885 1.945663 35 1 0 -0.143713 -2.105452 -1.696712 36 1 0 -1.792610 -2.678745 -1.367352 37 1 0 -0.405886 -3.486458 -0.613707 38 1 0 -1.052406 1.228929 -1.322057 39 1 0 -2.797165 0.066036 -2.525143 40 1 0 -5.986651 -1.434906 0.949967 41 1 0 -5.197081 -0.306512 -3.121714 42 1 0 -3.540228 2.262354 2.292246 43 1 0 3.081813 -1.342835 3.205992 44 1 0 -2.693199 4.502179 -1.115158 45 1 0 5.103095 -0.938000 2.283148 46 1 0 3.093013 -0.114428 -1.422606 47 1 0 7.237087 -0.236640 1.294420 48 1 0 5.248634 0.588967 -2.431685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603971 4.267252 6.291342 0.000000 5 N 5.065629 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328567 8.708099 3.119141 4.800209 7 N 5.924175 4.724374 6.524997 2.776758 1.349319 8 N 7.146095 4.941301 6.337892 4.780573 2.188195 9 N 9.347200 12.836919 15.774153 9.533078 11.073346 10 C 3.855034 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663279 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915613 4.097599 6.379213 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299113 16 C 5.222582 1.351158 3.588585 3.733996 3.458983 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646048 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946988 3.786420 6.064073 4.199547 1.341379 22 C 1.711330 5.999793 10.139859 5.129210 5.858989 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627166 11.121977 5.182229 6.599861 25 C 7.065177 5.348265 6.575773 4.016011 2.087414 26 C 4.701655 8.713968 12.424580 6.547427 7.723586 27 C 4.970653 8.055280 11.063223 4.902558 6.682788 28 C 6.075740 9.988518 13.527977 7.469164 8.741914 29 C 6.288124 9.417438 12.283775 6.072180 7.833933 30 C 6.762371 10.309697 13.468970 7.269223 8.795586 31 C 8.187134 11.699647 14.728090 8.494212 10.032653 32 H 2.769453 2.339242 6.064694 3.302164 4.100263 33 H 3.272991 3.889419 7.435485 2.587782 2.072561 34 H 3.395219 2.302453 6.348842 3.352500 2.058586 35 H 4.378018 4.953637 6.936586 2.522884 5.184639 36 H 4.785773 3.911476 5.444613 3.097264 5.164599 37 H 3.825247 4.606207 7.062936 3.842026 5.932258 38 H 5.199044 4.597064 6.386038 0.976439 2.440790 39 H 6.456632 4.490666 4.496179 2.321715 3.855015 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450070 42 H 5.850906 3.408411 6.088298 4.873189 2.131038 43 H 2.446998 6.809606 11.099116 6.173005 6.681562 44 H 8.000524 6.350294 7.067630 4.610712 3.128576 45 H 4.433103 8.685797 12.660779 7.042568 7.965598 46 H 4.898828 7.437314 10.140937 3.976952 6.031764 47 H 6.776344 10.845250 14.520876 8.507257 9.645856 48 H 7.111679 9.897037 12.404838 6.229640 8.143612 6 7 8 9 10 6 N 0.000000 7 N 5.083138 0.000000 8 N 6.952944 2.253224 0.000000 9 N 7.606587 10.681263 12.678821 0.000000 10 C 3.224169 2.970455 4.485742 10.370032 0.000000 11 C 2.492986 4.448788 5.927499 10.041521 1.560074 12 C 3.572229 2.424718 3.605066 10.414139 1.545752 13 C 4.664691 3.411212 4.380823 11.812130 1.533402 14 C 3.019106 5.375733 7.006757 10.087149 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292293 4.646098 12.912488 2.575000 17 C 5.490906 3.698250 4.703212 12.204539 2.546233 18 C 1.376119 5.980598 7.747653 6.861637 4.431534 19 C 6.845332 5.212911 5.189187 14.208946 3.864438 20 C 6.825958 4.722364 5.238300 13.557956 3.841314 21 C 6.045946 2.196891 1.322757 12.266108 3.592383 22 C 2.313537 6.461599 7.933200 7.770891 4.805644 23 C 7.387939 5.367775 5.444548 14.479840 4.329657 24 C 2.451807 6.695909 8.596754 5.392259 5.540076 25 C 6.392530 1.322913 1.352326 11.723787 4.116077 26 C 3.740692 7.870483 9.662126 4.830555 6.826809 27 C 2.826851 6.505950 8.586382 4.832317 5.600753 28 C 4.874536 8.729455 10.589138 3.508878 7.925211 29 C 4.211455 7.517008 9.613758 3.510406 6.892683 30 C 5.067721 8.575645 10.571310 2.591161 7.958748 31 C 6.462399 9.707542 11.709323 1.162439 9.276188 32 H 3.327738 4.961398 6.080313 10.932577 2.142769 33 H 2.954650 2.728085 4.164349 9.436920 2.158644 34 H 4.049785 3.300329 3.916926 11.093588 2.193285 35 H 2.785944 5.282414 7.155232 9.300054 2.825146 36 H 4.056500 5.498393 6.956220 11.049920 2.763662 37 H 3.254022 6.380948 7.966988 10.131367 3.498595 38 H 3.777755 1.925354 4.054118 9.700622 1.932045 39 H 5.262236 3.551824 4.948273 11.501523 2.706502 40 H 7.577885 6.046854 5.739962 15.048889 4.727424 41 H 7.568123 5.301550 5.829052 13.968108 4.711478 42 H 6.396378 3.225999 2.151505 12.873572 4.000540 43 H 3.357286 7.318646 8.674083 7.742364 5.824544 44 H 7.097010 2.102349 2.148838 11.886323 4.950527 45 H 4.104015 8.277786 9.912141 5.632104 7.118155 46 H 2.444925 5.767892 7.928328 5.652853 4.819277 47 H 5.841530 9.676549 11.460768 3.490059 8.904349 48 H 4.841162 7.659347 9.816025 3.492966 7.220719 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565947 3.638283 1.396210 3.623924 4.912811 18 C 3.671426 4.438505 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822604 20 C 4.739934 4.802973 2.440806 4.679234 6.165202 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569725 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523633 24 C 4.935945 5.559448 7.037313 5.324591 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165645 6.695183 8.331530 6.599624 4.727128 27 C 5.214504 5.811726 7.050161 5.366748 4.117581 28 C 7.356296 7.822905 9.434296 7.673185 5.973910 29 C 6.576290 7.078795 8.319426 6.637655 5.502616 30 C 7.537835 7.995416 9.434194 7.694612 6.303147 31 C 8.912041 9.317548 10.733014 9.000064 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108008 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760914 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620471 6.463347 41 H 5.623712 5.711582 3.426257 5.385126 7.023322 42 H 5.082385 2.871508 3.911011 6.383690 5.610265 43 H 4.945876 5.446549 7.187401 5.796311 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352648 6.870012 8.599409 6.907744 4.857678 46 H 4.559829 5.213291 6.203685 4.604369 3.708126 47 H 8.296549 8.725035 10.418675 8.649072 6.871381 48 H 7.039589 7.512588 8.569128 6.966241 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731626 4.287551 6.816627 4.489370 4.968110 22 C 6.652307 7.287900 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790309 1.469619 9.260200 9.158668 25 C 4.868458 4.321522 7.245384 5.534887 5.046610 26 C 9.121541 9.147842 2.509727 10.486506 10.512989 27 C 8.108495 7.569873 2.479903 9.408996 8.940798 28 C 10.316315 10.141113 3.778348 11.673625 11.519063 29 C 9.428782 8.737534 3.759335 10.712055 10.097859 30 C 10.459654 9.962886 4.270505 11.781724 11.336338 31 C 11.804694 11.180050 5.699206 13.112177 12.543592 32 H 2.737066 3.848250 4.306415 3.965324 4.814160 33 H 4.134940 4.488026 3.615739 5.466169 5.743749 34 H 2.891696 4.127454 4.771051 4.169372 5.121765 35 H 4.557347 3.838206 4.084241 5.576599 4.990202 36 H 3.362630 2.994979 5.340598 4.143309 3.838145 37 H 4.538615 4.624576 4.295113 5.499223 5.569498 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659541 4.779513 7.089183 4.344957 5.339369 43 H 7.570611 8.327175 2.219003 8.912167 9.579552 44 H 5.755358 4.870744 7.951393 6.316566 5.500901 45 H 9.244942 9.539862 2.743336 10.612681 10.879386 46 H 7.344943 6.609489 2.665950 8.600245 7.968658 47 H 11.248124 11.171497 4.654609 12.614361 12.548303 48 H 9.768591 8.819926 4.627223 10.996824 10.146692 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034211 8.842611 0.000000 24 C 7.809767 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589222 7.938353 0.000000 26 C 8.860961 3.027165 11.096148 1.402481 9.063286 27 C 7.964214 3.773351 9.752126 1.402074 7.737755 28 C 9.897148 4.409801 12.199400 2.423938 9.886072 29 C 9.100131 4.955238 10.985591 2.424430 8.681762 30 C 10.010124 5.216334 12.154659 2.801100 9.716579 31 C 11.236128 6.621421 13.424526 4.229821 10.792505 32 H 4.930142 4.212458 4.835370 5.685515 6.023396 33 H 3.204905 3.814903 6.126656 4.638948 3.869540 34 H 2.645420 4.587725 5.111642 6.034178 4.133730 35 H 6.388391 4.860808 5.730783 4.884353 6.510185 36 H 6.128439 5.779453 4.318535 6.387746 6.558242 37 H 6.990519 4.636659 5.932658 5.352263 7.578215 38 H 3.678116 5.655559 5.122435 5.609573 3.143103 39 H 4.679330 7.269670 3.373134 7.411561 4.271891 40 H 4.997363 8.505794 2.161842 9.976023 6.280264 41 H 5.756658 9.426394 2.144062 9.831602 5.516548 42 H 1.081222 6.931539 5.128251 8.198135 3.147717 43 H 7.601014 1.080641 9.813833 2.947279 8.460987 44 H 3.133524 8.476916 6.176835 8.503697 1.081383 45 H 9.019540 2.730976 11.340581 2.164020 9.448750 46 H 7.351770 4.035936 8.845528 2.145650 7.018418 47 H 10.754776 5.070998 13.190499 3.407457 10.803982 48 H 9.421969 5.897057 11.138252 3.408125 8.776292 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387776 33 H 5.721142 4.944191 6.821100 6.181760 7.024315 34 H 7.062262 6.492045 8.281284 7.799348 8.611932 35 H 6.220036 4.672105 7.159057 5.857747 7.008482 36 H 7.680654 6.352826 8.737937 7.591627 8.703933 37 H 6.509313 5.543311 7.605431 6.793193 7.733997 38 H 6.934324 5.261399 7.787771 6.336974 7.532050 39 H 8.798641 7.011783 9.683942 8.086949 9.371947 40 H 11.143496 10.233286 12.379583 11.563772 12.577495 41 H 11.211143 9.483309 12.144320 10.562407 11.853843 42 H 9.180958 8.513970 10.297795 9.706036 10.541622 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627779 8.152958 10.338843 8.975370 10.043383 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341319 3.261743 0.000000 34 H 9.973368 2.603376 1.780094 0.000000 35 H 8.249922 3.058834 4.249792 4.735872 0.000000 36 H 9.982307 2.499366 4.712258 4.526215 1.776515 37 H 9.042505 2.476770 4.853559 4.871830 1.774490 38 H 8.699066 4.031753 2.587880 3.459652 3.476232 39 H 10.520371 4.305859 4.524070 4.585746 3.527388 40 H 13.934700 4.492635 6.144181 4.649093 6.449378 41 H 12.998067 5.792899 6.597534 6.122850 5.550076 42 H 11.814054 4.889319 3.590347 2.545345 6.820985 43 H 6.631974 5.145994 4.654053 5.368062 5.917949 44 H 11.022279 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837742 5.915708 7.074722 6.688141 46 H 4.597401 5.567253 4.465465 5.991520 3.809948 47 H 2.673269 8.950976 7.705405 9.117834 8.180192 48 H 2.674341 8.044102 6.678970 8.328875 6.072683 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143793 4.689565 2.417420 0.000000 40 H 4.950463 6.148080 6.050197 4.949954 0.000000 41 H 4.505074 6.273572 4.772282 2.500857 4.298288 42 H 6.392283 7.163624 4.507817 5.346325 4.632108 43 H 6.816167 5.599041 6.648982 8.330259 9.345329 44 H 7.241570 8.324757 3.667312 4.655989 7.096517 45 H 7.994191 6.725718 7.455419 9.302788 11.180642 46 H 5.517978 4.926175 4.358809 5.995194 9.476975 47 H 9.725448 8.521579 8.815302 10.740898 13.282385 48 H 7.835168 7.203314 6.429924 8.063316 11.906438 41 42 43 44 45 41 H 0.000000 42 H 6.217330 0.000000 43 H 10.471576 7.594982 0.000000 44 H 5.780934 4.164694 9.283711 0.000000 45 H 11.649246 9.216799 2.258564 10.095852 0.000000 46 H 8.464604 7.965495 4.788844 7.408632 4.295500 47 H 13.195289 11.108157 4.705749 11.263794 2.454264 48 H 10.506711 10.117304 6.341164 8.950932 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320301870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2267 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3050 1657. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000330 -0.000002381 -0.000001459 2 9 0.000000372 -0.000001773 -0.000000199 3 9 -0.000000064 0.000001000 0.000000287 4 8 -0.000000213 0.000001029 0.000000450 5 7 0.000000172 -0.000000839 0.000002176 6 7 0.000000174 -0.000000217 -0.000000856 7 7 -0.000000220 0.000000391 0.000002770 8 7 0.000000042 -0.000000791 0.000003910 9 7 -0.000000232 0.000001880 -0.000000523 10 6 0.000000169 0.000000056 0.000000148 11 6 0.000000145 -0.000000308 -0.000001193 12 6 0.000000156 -0.000001027 0.000001004 13 6 0.000000138 0.000000345 0.000000147 14 6 -0.000000032 0.000000792 -0.000002075 15 6 0.000000402 -0.000000683 -0.000001429 16 6 -0.000000070 -0.000000678 0.000000093 17 6 -0.000000525 0.000001462 0.000000124 18 6 0.000000070 -0.000000816 -0.000001548 19 6 -0.000000093 -0.000000400 -0.000000217 20 6 -0.000000401 0.000001647 0.000000604 21 6 -0.000000049 -0.000001257 0.000003041 22 6 0.000000555 -0.000002020 -0.000001580 23 6 -0.000000069 0.000000799 0.000000145 24 6 0.000000038 -0.000000308 -0.000001106 25 6 -0.000000232 0.000000101 0.000004038 26 6 0.000000171 -0.000000913 -0.000001343 27 6 -0.000000104 0.000000879 -0.000000648 28 6 0.000000140 -0.000000331 -0.000001247 29 6 -0.000000202 0.000001419 -0.000000459 30 6 -0.000000002 0.000000873 -0.000000874 31 6 -0.000000519 0.000001300 -0.000000468 32 1 0.000000215 -0.000001032 -0.000001456 33 1 0.000000161 -0.000001088 0.000001073 34 1 0.000000261 -0.000001892 0.000000806 35 1 -0.000000197 0.000001522 -0.000001795 36 1 -0.000000152 0.000001141 -0.000002062 37 1 0.000000040 0.000000527 -0.000003013 38 1 -0.000000299 0.000001167 0.000001409 39 1 -0.000000380 0.000002158 0.000000628 40 1 0.000000255 -0.000001129 -0.000000209 41 1 -0.000000463 0.000002593 0.000000713 42 1 0.000000258 -0.000002273 0.000002785 43 1 0.000000611 -0.000002799 -0.000001586 44 1 -0.000000374 0.000000852 0.000004632 45 1 0.000000422 -0.000001863 -0.000001571 46 1 -0.000000178 0.000001384 -0.000000521 47 1 0.000000209 -0.000000878 -0.000001302 48 1 -0.000000436 0.000002378 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004632 RMS 0.000001255 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 0.000000060 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 60 DE= 4.55D-12 DEPred=-1.33D-12 R=-3.43D+00 Trust test=-3.43D+00 RLast= 1.48D-05 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 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00039 0.00156 0.00318 0.00359 0.00560 Eigenvalues --- 0.00571 0.00975 0.01226 0.01496 0.01573 Eigenvalues --- 0.01823 0.01919 0.01979 0.02069 0.02081 Eigenvalues --- 0.02136 0.02144 0.02167 0.02177 0.02194 Eigenvalues --- 0.02196 0.02209 0.02212 0.02239 0.02250 Eigenvalues --- 0.02263 0.02275 0.02285 0.02292 0.02464 Eigenvalues --- 0.02518 0.02548 0.02839 0.02899 0.03883 Eigenvalues --- 0.04844 0.04937 0.05514 0.05623 0.05689 Eigenvalues --- 0.05765 0.05853 0.06380 0.06601 0.06866 Eigenvalues --- 0.07507 0.08137 0.08473 0.09362 0.12439 Eigenvalues --- 0.14216 0.14725 0.15804 0.15971 0.16000 Eigenvalues --- 0.16003 0.16003 0.16005 0.16011 0.16019 Eigenvalues --- 0.16043 0.16103 0.16200 0.16918 0.17284 Eigenvalues --- 0.17647 0.18906 0.20196 0.21983 0.22401 Eigenvalues --- 0.22744 0.23197 0.23462 0.23938 0.24140 Eigenvalues --- 0.24460 0.24689 0.24943 0.25010 0.25055 Eigenvalues --- 0.25480 0.25783 0.25871 0.26484 0.27337 Eigenvalues --- 0.28599 0.29078 0.29873 0.30572 0.31660 Eigenvalues --- 0.32380 0.33153 0.34378 0.34449 0.34471 Eigenvalues --- 0.34491 0.34781 0.34988 0.35111 0.35258 Eigenvalues --- 0.35408 0.35417 0.35469 0.35515 0.35546 Eigenvalues --- 0.35617 0.35664 0.35858 0.36046 0.36148 Eigenvalues --- 0.36812 0.41613 0.42175 0.42562 0.43054 Eigenvalues --- 0.43360 0.44643 0.45227 0.45792 0.46384 Eigenvalues --- 0.46755 0.47592 0.47651 0.47785 0.48017 Eigenvalues --- 0.48814 0.48906 0.50057 0.50996 0.52709 Eigenvalues --- 0.53514 0.54499 0.56786 0.57683 0.61506 Eigenvalues --- 0.65472 0.67008 1.27182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.19802117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25438 0.74562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 -0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55552 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 -0.00000 0.00000 0.00000 2.63601 R25 2.63846 0.00000 -0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 -0.00000 0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 0.00000 -0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 -0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 -0.00000 0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 0.00000 0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 0.00000 -0.00000 1.90242 A20 1.87368 0.00000 -0.00000 0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 0.00000 -0.00000 1.94538 A26 1.90676 0.00000 -0.00000 0.00000 0.00000 1.90676 A27 2.14776 0.00000 -0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 0.00000 -0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 0.00000 -0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 -0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 -0.00000 -0.00000 1.89180 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.481059D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709269 2.571365 2 9 0 -3.564334 -1.101383 1.742721 3 9 0 -7.000655 -1.092416 -1.427745 4 8 0 -0.861640 0.273334 -1.259785 5 7 0 -2.120098 2.033935 0.719868 6 7 0 1.546555 -1.026234 0.237133 7 7 0 -1.816557 2.732717 -0.393787 8 7 0 -3.499023 3.732981 0.722367 9 7 0 8.638073 0.955691 -1.671401 10 6 0 -1.551098 -0.214864 -0.139024 11 6 0 -0.886723 -1.567966 0.262911 12 6 0 -1.421555 0.801590 1.018296 13 6 0 -3.028170 -0.455073 -0.473508 14 6 0 -0.802802 -2.519050 -0.932064 15 6 0 0.476094 -1.389257 0.874510 16 6 0 -3.962145 -0.883087 0.470039 17 6 0 -3.505825 -0.255415 -1.770191 18 6 0 2.646859 -0.972231 1.061826 19 6 0 -5.298109 -1.104226 0.181639 20 6 0 -4.838132 -0.464449 -2.111030 21 6 0 -3.125344 2.640820 1.368303 22 6 0 2.399014 -1.310564 2.369016 23 6 0 -5.713731 -0.885734 -1.123071 24 6 0 3.941207 -0.567678 0.495451 25 6 0 -2.673263 3.739746 -0.348548 26 6 0 5.121317 -0.598898 1.252629 27 6 0 4.005413 -0.137023 -0.837300 28 6 0 6.329457 -0.207874 0.701073 29 6 0 5.208896 0.255642 -1.400062 30 6 0 6.380264 0.223332 -0.632142 31 6 0 7.625032 0.627052 -1.205560 32 1 0 -1.531940 -2.012258 1.027365 33 1 0 -0.362458 1.029545 1.164175 34 1 0 -1.834806 0.404883 1.945663 35 1 0 -0.143713 -2.105451 -1.696714 36 1 0 -1.792610 -2.678744 -1.367353 37 1 0 -0.405885 -3.486458 -0.613709 38 1 0 -1.052406 1.228930 -1.322055 39 1 0 -2.797165 0.066038 -2.525143 40 1 0 -5.986651 -1.434907 0.949966 41 1 0 -5.197081 -0.306509 -3.121713 42 1 0 -3.540229 2.262353 2.292248 43 1 0 3.081813 -1.342833 3.205991 44 1 0 -2.693199 4.502180 -1.115155 45 1 0 5.103093 -0.937989 2.283152 46 1 0 3.093015 -0.114439 -1.422610 47 1 0 7.237085 -0.236631 1.294424 48 1 0 5.248636 0.588955 -2.431688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603970 4.267253 6.291342 0.000000 5 N 5.065628 3.600315 6.181112 2.932995 0.000000 6 N 2.560129 5.328567 8.708099 3.119142 4.800210 7 N 5.924174 4.724375 6.524997 2.776758 1.349319 8 N 7.146093 4.941302 6.337892 4.780573 2.188195 9 N 9.347200 12.836921 15.774154 9.533079 11.073348 10 C 3.855033 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663278 2.955944 6.379399 2.404623 1.447652 13 C 5.009701 2.369992 4.134902 2.417160 2.905839 14 C 3.915614 4.097599 6.379213 2.812165 5.019345 15 C 1.747908 4.142671 7.828810 3.018104 4.299113 16 C 5.222582 1.351158 3.588585 3.733996 3.458983 17 C 6.249029 3.613812 3.609941 2.744413 3.655374 18 C 2.535927 6.249738 9.964283 4.387582 5.646048 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652270 21 C 5.946986 3.786421 6.064073 4.199547 1.341379 22 C 1.711330 5.999793 10.139860 5.129209 5.858987 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627167 11.121977 5.182229 6.599862 25 C 7.065176 5.348266 6.575773 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547426 7.723584 27 C 4.970653 8.055282 11.063224 4.902559 6.682792 28 C 6.075740 9.988518 13.527977 7.469163 8.741913 29 C 6.288124 9.417439 12.283776 6.072182 7.833938 30 C 6.762371 10.309698 13.468970 7.269223 8.795588 31 C 8.187134 11.699648 14.728090 8.494213 10.032655 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272989 3.889419 7.435484 2.587782 2.072561 34 H 3.395218 2.302453 6.348841 3.352500 2.058586 35 H 4.378019 4.953636 6.936586 2.522884 5.184639 36 H 4.785774 3.911475 5.444613 3.097264 5.164599 37 H 3.825248 4.606207 7.062937 3.842025 5.932258 38 H 5.199043 4.597064 6.386038 0.976439 2.440789 39 H 6.456632 4.490666 4.496179 2.321715 3.855014 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450069 42 H 5.850905 3.408413 6.088298 4.873189 2.131038 43 H 2.446998 6.809606 11.099116 6.173004 6.681561 44 H 8.000522 6.350295 7.067630 4.610712 3.128576 45 H 4.433103 8.685796 12.660778 7.042566 7.965593 46 H 4.898829 7.437317 10.140939 3.976956 6.031772 47 H 6.776344 10.845249 14.520875 8.507256 9.645852 48 H 7.111680 9.897039 12.404840 6.229643 8.143619 6 7 8 9 10 6 N 0.000000 7 N 5.083139 0.000000 8 N 6.952944 2.253224 0.000000 9 N 7.606587 10.681265 12.678824 0.000000 10 C 3.224170 2.970455 4.485742 10.370033 0.000000 11 C 2.492986 4.448788 5.927499 10.041521 1.560074 12 C 3.572230 2.424718 3.605066 10.414141 1.545752 13 C 4.664691 3.411212 4.380824 11.812131 1.533402 14 C 3.019106 5.375733 7.006757 10.087149 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552637 16 C 5.515479 4.292293 4.646099 12.912488 2.575000 17 C 5.490906 3.698249 4.703212 12.204540 2.546234 18 C 1.376119 5.980597 7.747653 6.861637 4.431534 19 C 6.845333 5.212911 5.189188 14.208947 3.864438 20 C 6.825958 4.722363 5.238299 13.557957 3.841315 21 C 6.045947 2.196891 1.322757 12.266110 3.592383 22 C 2.313537 6.461597 7.933198 7.770891 4.805643 23 C 7.387939 5.367774 5.444548 14.479841 4.329657 24 C 2.451807 6.695910 8.596754 5.392259 5.540077 25 C 6.392531 1.322913 1.352326 11.723789 4.116077 26 C 3.740692 7.870480 9.662123 4.830555 6.826808 27 C 2.826851 6.505955 8.586387 4.832317 5.600755 28 C 4.874536 8.729452 10.589136 3.508878 7.925210 29 C 4.211455 7.517013 9.613763 3.510406 6.892685 30 C 5.067721 8.575646 10.571312 2.591161 7.958748 31 C 6.462399 9.707544 11.709325 1.162439 9.276189 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954651 2.728085 4.164349 9.436922 2.158644 34 H 4.049787 3.300329 3.916926 11.093590 2.193285 35 H 2.785944 5.282414 7.155232 9.300054 2.825146 36 H 4.056500 5.498393 6.956220 11.049919 2.763662 37 H 3.254022 6.380948 7.966988 10.131366 3.498595 38 H 3.777755 1.925353 4.054118 9.700623 1.932044 39 H 5.262237 3.551823 4.948272 11.501523 2.706502 40 H 7.577885 6.046855 5.739963 15.048890 4.727424 41 H 7.568123 5.301549 5.829051 13.968108 4.711478 42 H 6.396379 3.225999 2.151505 12.873575 4.000541 43 H 3.357286 7.318644 8.674081 7.742364 5.824544 44 H 7.097010 2.102349 2.148838 11.886325 4.950528 45 H 4.104015 8.277780 9.912134 5.632104 7.118153 46 H 2.444925 5.767901 7.928337 5.652853 4.819281 47 H 5.841530 9.676545 11.460763 3.490059 8.904348 48 H 4.841162 7.659355 9.816033 3.492966 7.220722 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485284 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438505 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822605 20 C 4.739935 4.802972 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569724 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523634 24 C 4.935945 5.559449 7.037313 5.324591 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165645 6.695181 8.331529 6.599626 4.727128 27 C 5.214504 5.811730 7.050162 5.366746 4.117581 28 C 7.356296 7.822904 9.434295 7.673186 5.973910 29 C 6.576290 7.078798 8.319427 6.637654 5.502616 30 C 7.537835 7.995417 9.434194 7.694611 6.303147 31 C 8.912041 9.317549 10.733015 9.000063 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108008 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760915 1.090029 2.831259 4.230335 3.115536 35 H 2.163581 4.177923 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147720 5.083965 3.426217 5.620471 6.463347 41 H 5.623713 5.711581 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911011 6.383691 5.610266 43 H 4.945876 5.446547 7.187400 5.796311 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979413 45 H 6.352648 6.870009 8.599408 6.907747 4.857678 46 H 4.559829 5.213298 6.203687 4.604366 3.708126 47 H 8.296550 8.725033 10.418674 8.649074 6.871381 48 H 7.039589 7.512593 8.569130 6.966238 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391010 8.145549 2.424299 0.000000 21 C 3.731626 4.287551 6.816627 4.489370 4.968109 22 C 6.652307 7.287900 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790310 1.469619 9.260200 9.158668 25 C 4.868458 4.321521 7.245384 5.534888 5.046610 26 C 9.121540 9.147841 2.509727 10.486506 10.512988 27 C 8.108497 7.569874 2.479903 9.408997 8.940799 28 C 10.316315 10.141113 3.778347 11.673625 11.519063 29 C 9.428784 8.737536 3.759335 10.712057 10.097860 30 C 10.459655 9.962886 4.270505 11.781724 11.336338 31 C 11.804695 11.180050 5.699206 13.112178 12.543593 32 H 2.737067 3.848251 4.306414 3.965325 4.814161 33 H 4.134940 4.488026 3.615740 5.466169 5.743749 34 H 2.891696 4.127453 4.771052 4.169371 5.121765 35 H 4.557347 3.838206 4.084241 5.576599 4.990202 36 H 3.362629 2.994980 5.340598 4.143309 3.838146 37 H 4.538616 4.624577 4.295113 5.499223 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659542 4.779513 7.089184 4.344958 5.339369 43 H 7.570611 8.327175 2.219003 8.912167 9.579552 44 H 5.755359 4.870744 7.951393 6.316567 5.500901 45 H 9.244941 9.539861 2.743336 10.612680 10.879386 46 H 7.344945 6.609491 2.665950 8.600247 7.968659 47 H 11.248123 11.171497 4.654609 12.614361 12.548303 48 H 9.768593 8.819928 4.627223 10.996826 10.146693 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034210 8.842611 0.000000 24 C 7.809768 2.537811 9.794825 0.000000 25 C 2.087964 7.656290 5.589222 7.938353 0.000000 26 C 8.860958 3.027165 11.096148 1.402481 9.063282 27 C 7.964219 3.773351 9.752127 1.402074 7.737759 28 C 9.897147 4.409800 12.199400 2.423938 9.886069 29 C 9.100136 4.955238 10.985592 2.424430 8.681768 30 C 10.010126 5.216334 12.154659 2.801100 9.716580 31 C 11.236130 6.621421 13.424527 4.229821 10.792507 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814902 6.126655 4.638949 3.869540 34 H 2.645420 4.587724 5.111641 6.034179 4.133731 35 H 6.388391 4.860809 5.730783 4.884353 6.510184 36 H 6.128439 5.779453 4.318536 6.387746 6.558242 37 H 6.990520 4.636660 5.932659 5.352263 7.578215 38 H 3.678116 5.655558 5.122435 5.609572 3.143102 39 H 4.679330 7.269670 3.373134 7.411561 4.271890 40 H 4.997363 8.505795 2.161842 9.976023 6.280265 41 H 5.756656 9.426393 2.144062 9.831602 5.516547 42 H 1.081222 6.931539 5.128251 8.198136 3.147717 43 H 7.601012 1.080641 9.813833 2.947279 8.460984 44 H 3.133524 8.476914 6.176835 8.503696 1.081383 45 H 9.019534 2.730976 11.340580 2.164020 9.448743 46 H 7.351778 4.035936 8.845530 2.145650 7.018427 47 H 10.754772 5.070998 13.190499 3.407457 10.803977 48 H 9.421976 5.897057 11.138253 3.408125 8.776300 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387776 33 H 5.721140 4.944196 6.821099 6.181765 7.024317 34 H 7.062261 6.492049 8.281284 7.799352 8.611934 35 H 6.220038 4.672103 7.159058 5.857746 7.008482 36 H 7.680655 6.352824 8.737938 7.591625 8.703933 37 H 6.509315 5.543307 7.605432 6.793189 7.733996 38 H 6.934322 5.261402 7.787769 6.336977 7.532051 39 H 8.798640 7.011784 9.683942 8.086950 9.371947 40 H 11.143495 10.233287 12.379583 11.563774 12.577496 41 H 11.211142 9.483310 12.144320 10.562407 11.853844 42 H 9.180956 8.513976 10.297794 9.706041 10.541624 43 H 2.920384 4.319169 4.255577 5.319336 5.297539 44 H 9.627775 8.152963 10.338840 8.975375 10.043384 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341321 3.261743 0.000000 34 H 9.973370 2.603377 1.780094 0.000000 35 H 8.249922 3.058834 4.249792 4.735872 0.000000 36 H 9.982307 2.499366 4.712258 4.526214 1.776515 37 H 9.042504 2.476770 4.853559 4.871831 1.774490 38 H 8.699067 4.031753 2.587880 3.459652 3.476232 39 H 10.520372 4.305859 4.524070 4.585745 3.527388 40 H 13.934701 4.492636 6.144181 4.649092 6.449377 41 H 12.998068 5.792900 6.597534 6.122849 5.550076 42 H 11.814056 4.889320 3.590347 2.545345 6.820985 43 H 6.631973 5.145994 4.654051 5.368061 5.917950 44 H 11.022281 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837742 5.915703 7.074719 6.688144 46 H 4.597401 5.567253 4.465473 5.991526 3.809944 47 H 2.673269 8.950976 7.705402 9.117832 8.180195 48 H 2.674341 8.044102 6.678977 8.328880 6.072680 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950463 6.148080 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392284 7.163624 4.507817 5.346325 4.632109 43 H 6.816167 5.599042 6.648980 8.330258 9.345329 44 H 7.241570 8.324757 3.667312 4.655988 7.096517 45 H 7.994194 6.725722 7.455416 9.302787 11.180641 46 H 5.517975 4.926168 4.358815 5.995196 9.476977 47 H 9.725450 8.521581 8.815299 10.740898 13.282384 48 H 7.835166 7.203308 6.429929 8.063318 11.906439 41 42 43 44 45 41 H 0.000000 42 H 6.217329 0.000000 43 H 10.471576 7.594981 0.000000 44 H 5.780933 4.164694 9.283708 0.000000 45 H 11.649245 9.216793 2.258562 10.095845 0.000000 46 H 8.464605 7.965503 4.788844 7.408642 4.295500 47 H 13.195289 11.108154 4.705748 11.263789 2.454264 48 H 10.506712 10.117311 6.341164 8.950940 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319965940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2267 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1636 1442. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000511 -0.000002306 -0.000001612 2 9 0.000000332 -0.000001739 -0.000000351 3 9 -0.000000210 0.000000978 0.000000244 4 8 -0.000000228 0.000001087 0.000000479 5 7 0.000000039 -0.000000735 0.000002252 6 7 0.000000070 -0.000000165 -0.000001110 7 7 -0.000000191 0.000000254 0.000002897 8 7 -0.000000062 -0.000000796 0.000004048 9 7 -0.000000364 0.000001842 -0.000000460 10 6 -0.000000022 0.000000039 0.000000145 11 6 0.000000109 -0.000000293 -0.000001190 12 6 0.000000124 -0.000000989 0.000001050 13 6 -0.000000079 0.000000280 0.000000165 14 6 -0.000000052 0.000000793 -0.000002070 15 6 0.000000162 -0.000000797 -0.000001256 16 6 0.000000134 -0.000000603 -0.000000080 17 6 -0.000000264 0.000001437 0.000000460 18 6 0.000000230 -0.000000872 -0.000001226 19 6 0.000000094 -0.000000403 -0.000000026 20 6 -0.000000321 0.000001694 0.000000455 21 6 0.000000136 -0.000001430 0.000003004 22 6 0.000000463 -0.000002068 -0.000001480 23 6 -0.000000158 0.000000759 0.000000220 24 6 0.000000109 -0.000000300 -0.000001074 25 6 -0.000000194 0.000000164 0.000003885 26 6 0.000000199 -0.000000955 -0.000001301 27 6 -0.000000160 0.000000899 -0.000000672 28 6 0.000000110 -0.000000437 -0.000001021 29 6 -0.000000358 0.000001478 -0.000000623 30 6 -0.000000187 0.000000798 -0.000000737 31 6 0.000000033 0.000001478 -0.000000729 32 1 0.000000261 -0.000001007 -0.000001497 33 1 0.000000142 -0.000001085 0.000001077 34 1 0.000000310 -0.000001853 0.000000736 35 1 -0.000000194 0.000001511 -0.000001805 36 1 -0.000000109 0.000001148 -0.000002049 37 1 0.000000044 0.000000518 -0.000003011 38 1 -0.000000265 0.000001137 0.000001362 39 1 -0.000000420 0.000002149 0.000000606 40 1 0.000000213 -0.000001130 -0.000000229 41 1 -0.000000507 0.000002593 0.000000651 42 1 0.000000287 -0.000002237 0.000002707 43 1 0.000000573 -0.000002795 -0.000001656 44 1 -0.000000376 0.000000890 0.000004597 45 1 0.000000427 -0.000001872 -0.000001628 46 1 -0.000000231 0.000001408 -0.000000542 47 1 0.000000252 -0.000000888 -0.000001330 48 1 -0.000000411 0.000002420 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004597 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000023 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= -9.09D-13 DEPred=-3.48D-12 R= 2.61D-01 Trust test= 2.61D-01 RLast= 1.01D-05 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 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 ITU= 0 Eigenvalues --- 0.00080 0.00171 0.00285 0.00337 0.00475 Eigenvalues --- 0.00561 0.00972 0.01200 0.01461 0.01580 Eigenvalues --- 0.01817 0.01893 0.01946 0.02068 0.02081 Eigenvalues --- 0.02133 0.02138 0.02150 0.02175 0.02192 Eigenvalues --- 0.02195 0.02207 0.02212 0.02235 0.02246 Eigenvalues --- 0.02263 0.02269 0.02278 0.02293 0.02456 Eigenvalues --- 0.02516 0.02546 0.02854 0.02912 0.03849 Eigenvalues --- 0.04661 0.04935 0.05492 0.05612 0.05687 Eigenvalues --- 0.05765 0.05834 0.06323 0.06593 0.06819 Eigenvalues --- 0.07307 0.07997 0.08431 0.09300 0.11723 Eigenvalues --- 0.13443 0.14600 0.15825 0.15973 0.15997 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16020 Eigenvalues --- 0.16046 0.16081 0.16149 0.16874 0.17317 Eigenvalues --- 0.17564 0.18815 0.20037 0.21967 0.22398 Eigenvalues --- 0.22705 0.23119 0.23496 0.23765 0.24107 Eigenvalues --- 0.24467 0.24701 0.24946 0.25014 0.25051 Eigenvalues --- 0.25362 0.25763 0.25850 0.26464 0.27332 Eigenvalues --- 0.28593 0.29085 0.29892 0.30498 0.31401 Eigenvalues --- 0.32291 0.32960 0.34360 0.34440 0.34464 Eigenvalues --- 0.34492 0.34781 0.34832 0.35017 0.35191 Eigenvalues --- 0.35404 0.35416 0.35461 0.35515 0.35549 Eigenvalues --- 0.35622 0.35655 0.35841 0.36019 0.36145 Eigenvalues --- 0.36699 0.41503 0.41948 0.42458 0.42847 Eigenvalues --- 0.42992 0.44841 0.44945 0.45838 0.46410 Eigenvalues --- 0.46756 0.47263 0.47588 0.47727 0.47783 Eigenvalues --- 0.48704 0.48822 0.50163 0.50911 0.52507 Eigenvalues --- 0.53547 0.54409 0.56421 0.57742 0.61388 Eigenvalues --- 0.65446 0.66935 1.26737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.77911016D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79056 0.20944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.958242D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709268 2.571365 2 9 0 -3.564335 -1.101383 1.742721 3 9 0 -7.000654 -1.092418 -1.427746 4 8 0 -0.861640 0.273335 -1.259784 5 7 0 -2.120100 2.033935 0.719869 6 7 0 1.546555 -1.026233 0.237134 7 7 0 -1.816558 2.732718 -0.393786 8 7 0 -3.499025 3.732981 0.722367 9 7 0 8.638074 0.955688 -1.671402 10 6 0 -1.551098 -0.214863 -0.139024 11 6 0 -0.886723 -1.567965 0.262912 12 6 0 -1.421555 0.801591 1.018297 13 6 0 -3.028170 -0.455073 -0.473508 14 6 0 -0.802802 -2.519049 -0.932063 15 6 0 0.476094 -1.389256 0.874510 16 6 0 -3.962145 -0.883087 0.470038 17 6 0 -3.505824 -0.255415 -1.770191 18 6 0 2.646859 -0.972231 1.061827 19 6 0 -5.298108 -1.104226 0.181639 20 6 0 -4.838132 -0.464450 -2.111031 21 6 0 -3.125346 2.640820 1.368303 22 6 0 2.399014 -1.310562 2.369016 23 6 0 -5.713730 -0.885735 -1.123072 24 6 0 3.941207 -0.567678 0.495451 25 6 0 -2.673264 3.739746 -0.348548 26 6 0 5.121318 -0.598900 1.252628 27 6 0 4.005413 -0.137022 -0.837299 28 6 0 6.329458 -0.207876 0.701072 29 6 0 5.208896 0.255642 -1.400062 30 6 0 6.380264 0.223331 -0.632143 31 6 0 7.625033 0.627050 -1.205561 32 1 0 -1.531940 -2.012257 1.027366 33 1 0 -0.362459 1.029546 1.164176 34 1 0 -1.834807 0.404884 1.945664 35 1 0 -0.143713 -2.105450 -1.696713 36 1 0 -1.792610 -2.678744 -1.367352 37 1 0 -0.405884 -3.486457 -0.613708 38 1 0 -1.052406 1.228931 -1.322055 39 1 0 -2.797165 0.066039 -2.525143 40 1 0 -5.986651 -1.434908 0.949965 41 1 0 -5.197080 -0.306510 -3.121714 42 1 0 -3.540232 2.262352 2.292247 43 1 0 3.081813 -1.342832 3.205992 44 1 0 -2.693201 4.502180 -1.115155 45 1 0 5.103094 -0.937992 2.283151 46 1 0 3.093015 -0.114436 -1.422610 47 1 0 7.237087 -0.236634 1.294422 48 1 0 5.248636 0.588956 -2.431688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603970 4.267253 6.291342 0.000000 5 N 5.065627 3.600315 6.181112 2.932995 0.000000 6 N 2.560129 5.328568 8.708099 3.119141 4.800210 7 N 5.924173 4.724375 6.524997 2.776758 1.349319 8 N 7.146093 4.941302 6.337891 4.780572 2.188195 9 N 9.347200 12.836922 15.774154 9.533079 11.073351 10 C 3.855033 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663278 2.955944 6.379400 2.404623 1.447652 13 C 5.009701 2.369992 4.134902 2.417160 2.905839 14 C 3.915614 4.097599 6.379213 2.812165 5.019345 15 C 1.747908 4.142671 7.828810 3.018104 4.299113 16 C 5.222582 1.351158 3.588585 3.733996 3.458983 17 C 6.249029 3.613812 3.609941 2.744413 3.655373 18 C 2.535927 6.249738 9.964283 4.387582 5.646049 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652270 21 C 5.946987 3.786421 6.064072 4.199547 1.341379 22 C 1.711330 5.999794 10.139860 5.129209 5.858988 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627167 11.121977 5.182229 6.599863 25 C 7.065175 5.348266 6.575773 4.016011 2.087414 26 C 4.701655 8.713968 12.424580 6.547427 7.723586 27 C 4.970653 8.055282 11.063224 4.902559 6.682793 28 C 6.075740 9.988519 13.527977 7.469164 8.741915 29 C 6.288124 9.417440 12.283776 6.072182 7.833939 30 C 6.762371 10.309699 13.468970 7.269223 8.795590 31 C 8.187135 11.699649 14.728091 8.494214 10.032657 32 H 2.769453 2.339242 6.064695 3.302164 4.100263 33 H 3.272989 3.889419 7.435484 2.587782 2.072561 34 H 3.395218 2.302453 6.348841 3.352500 2.058586 35 H 4.378019 4.953636 6.936585 2.522884 5.184639 36 H 4.785774 3.911474 5.444612 3.097264 5.164599 37 H 3.825248 4.606207 7.062936 3.842026 5.932258 38 H 5.199042 4.597064 6.386038 0.976439 2.440789 39 H 6.456631 4.490666 4.496179 2.321715 3.855014 40 H 6.931663 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450069 42 H 5.850905 3.408412 6.088296 4.873188 2.131038 43 H 2.446998 6.809606 11.099117 6.173003 6.681561 44 H 8.000522 6.350295 7.067630 4.610712 3.128576 45 H 4.433103 8.685797 12.660779 7.042567 7.965596 46 H 4.898829 7.437317 10.140938 3.976955 6.031772 47 H 6.776344 10.845251 14.520876 8.507256 9.645856 48 H 7.111680 9.897040 12.404839 6.229643 8.143620 6 7 8 9 10 6 N 0.000000 7 N 5.083139 0.000000 8 N 6.952945 2.253224 0.000000 9 N 7.606587 10.681267 12.678827 0.000000 10 C 3.224170 2.970456 4.485742 10.370034 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572231 2.424718 3.605066 10.414143 1.545752 13 C 4.664691 3.411212 4.380823 11.812131 1.533402 14 C 3.019106 5.375733 7.006757 10.087148 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552637 16 C 5.515479 4.292293 4.646098 12.912489 2.575000 17 C 5.490906 3.698250 4.703211 12.204540 2.546234 18 C 1.376119 5.980598 7.747654 6.861637 4.431534 19 C 6.845333 5.212912 5.189187 14.208948 3.864438 20 C 6.825958 4.722364 5.238298 13.557957 3.841315 21 C 6.045948 2.196891 1.322757 12.266113 3.592383 22 C 2.313537 6.461598 7.933199 7.770891 4.805643 23 C 7.387939 5.367775 5.444547 14.479841 4.329657 24 C 2.451807 6.695911 8.596756 5.392259 5.540077 25 C 6.392532 1.322913 1.352326 11.723792 4.116077 26 C 3.740691 7.870482 9.662126 4.830556 6.826809 27 C 2.826851 6.505955 8.586389 4.832318 5.600755 28 C 4.874536 8.729455 10.589140 3.508879 7.925211 29 C 4.211455 7.517014 9.613765 3.510406 6.892685 30 C 5.067721 8.575648 10.571315 2.591161 7.958749 31 C 6.462399 9.707546 11.709329 1.162439 9.276190 32 H 3.327738 4.961398 6.080313 10.932577 2.142769 33 H 2.954652 2.728085 4.164349 9.436925 2.158644 34 H 4.049788 3.300329 3.916926 11.093593 2.193285 35 H 2.785944 5.282414 7.155232 9.300054 2.825146 36 H 4.056500 5.498393 6.956220 11.049919 2.763662 37 H 3.254021 6.380948 7.966988 10.131365 3.498595 38 H 3.777755 1.925354 4.054117 9.700624 1.932044 39 H 5.262236 3.551823 4.948271 11.501523 2.706502 40 H 7.577885 6.046855 5.739962 15.048891 4.727424 41 H 7.568123 5.301549 5.829050 13.968108 4.711478 42 H 6.396380 3.225999 2.151505 12.873578 4.000540 43 H 3.357286 7.318644 8.674082 7.742364 5.824544 44 H 7.097011 2.102349 2.148838 11.886328 4.950528 45 H 4.104015 8.277783 9.912138 5.632104 7.118154 46 H 2.444925 5.767900 7.928338 5.652853 4.819280 47 H 5.841530 9.676548 11.460767 3.490059 8.904349 48 H 4.841162 7.659356 9.816035 3.492967 7.220722 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824096 4.485284 17 C 3.565948 3.638283 1.396210 3.623924 4.912811 18 C 3.671426 4.438506 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842503 5.822605 20 C 4.739935 4.802972 2.440806 4.679234 6.165202 21 C 4.893587 2.531437 3.603645 6.108203 5.427312 22 C 3.911266 4.569725 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935945 5.559450 7.037313 5.324591 3.581296 25 C 5.633597 3.473874 4.211660 6.558326 6.141742 26 C 6.165645 6.695183 8.331530 6.599625 4.727128 27 C 5.214504 5.811731 7.050162 5.366746 4.117581 28 C 7.356296 7.822906 9.434296 7.673186 5.973910 29 C 6.576290 7.078800 8.319427 6.637653 5.502616 30 C 7.537835 7.995419 9.434195 7.694611 6.303147 31 C 8.912042 9.317552 10.733015 9.000063 7.713592 32 H 1.094573 2.816026 2.629858 2.151243 2.108008 33 H 2.798963 1.093128 3.462963 4.144955 2.576369 34 H 2.760915 1.090029 2.831259 4.230335 3.115537 35 H 2.163581 4.177924 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147720 5.083965 3.426217 5.620471 6.463347 41 H 5.623712 5.711581 3.426257 5.385126 7.023322 42 H 5.082385 2.871509 3.911010 6.383690 5.610266 43 H 4.945876 5.446548 7.187401 5.796311 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979413 45 H 6.352648 6.870011 8.599408 6.907746 4.857678 46 H 4.559829 5.213298 6.203687 4.604366 3.708126 47 H 8.296549 8.725035 10.418675 8.649073 6.871381 48 H 7.039589 7.512594 8.569130 6.966238 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391010 8.145548 2.424299 0.000000 21 C 3.731626 4.287550 6.816628 4.489369 4.968108 22 C 6.652307 7.287900 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790309 1.469619 9.260201 9.158668 25 C 4.868458 4.321521 7.245385 5.534887 5.046609 26 C 9.121541 9.147842 2.509727 10.486507 10.512988 27 C 8.108497 7.569874 2.479903 9.408997 8.940799 28 C 10.316315 10.141113 3.778347 11.673626 11.519063 29 C 9.428784 8.737535 3.759335 10.712057 10.097860 30 C 10.459655 9.962886 4.270505 11.781725 11.336338 31 C 11.804695 11.180051 5.699206 13.112178 12.543593 32 H 2.737067 3.848251 4.306414 3.965325 4.814161 33 H 4.134940 4.488026 3.615741 5.466169 5.743749 34 H 2.891696 4.127453 4.771053 4.169371 5.121765 35 H 4.557346 3.838205 4.084241 5.576598 4.990201 36 H 3.362628 2.994980 5.340598 4.143308 3.838146 37 H 4.538615 4.624576 4.295113 5.499223 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659541 4.779512 7.089186 4.344956 5.339368 43 H 7.570611 8.327175 2.219003 8.912168 9.579552 44 H 5.755359 4.870744 7.951394 6.316566 5.500901 45 H 9.244941 9.539862 2.743336 10.612681 10.879386 46 H 7.344945 6.609491 2.665950 8.600247 7.968659 47 H 11.248124 11.171497 4.654609 12.614361 12.548303 48 H 9.768593 8.819928 4.627223 10.996825 10.146693 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034209 8.842612 0.000000 24 C 7.809770 2.537811 9.794825 0.000000 25 C 2.087964 7.656290 5.589221 7.938355 0.000000 26 C 8.860962 3.027165 11.096148 1.402481 9.063285 27 C 7.964221 3.773351 9.752127 1.402074 7.737760 28 C 9.897150 4.409800 12.199400 2.423938 9.886072 29 C 9.100138 4.955238 10.985592 2.424430 8.681769 30 C 10.010128 5.216334 12.154659 2.801100 9.716583 31 C 11.236134 6.621421 13.424527 4.229821 10.792510 32 H 4.930143 4.212457 4.835371 5.685515 6.023396 33 H 3.204905 3.814903 6.126655 4.638950 3.869540 34 H 2.645420 4.587725 5.111641 6.034181 4.133730 35 H 6.388391 4.860809 5.730782 4.884353 6.510184 36 H 6.128438 5.779453 4.318535 6.387745 6.558242 37 H 6.990519 4.636660 5.932658 5.352262 7.578214 38 H 3.678116 5.655558 5.122436 5.609573 3.143102 39 H 4.679329 7.269670 3.373134 7.411561 4.271890 40 H 4.997362 8.505795 2.161842 9.976024 6.280264 41 H 5.756656 9.426393 2.144062 9.831602 5.516547 42 H 1.081222 6.931540 5.128249 8.198139 3.147717 43 H 7.601014 1.080641 9.813833 2.947279 8.460985 44 H 3.133524 8.476914 6.176835 8.503698 1.081383 45 H 9.019538 2.730976 11.340581 2.164020 9.448747 46 H 7.351779 4.035936 8.845529 2.145650 7.018426 47 H 10.754776 5.070998 13.190499 3.407457 10.803981 48 H 9.421978 5.897057 11.138253 3.408125 8.776301 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387776 33 H 5.721142 4.944197 6.821101 6.181767 7.024319 34 H 7.062263 6.492050 8.281286 7.799353 8.611936 35 H 6.220037 4.672103 7.159057 5.857746 7.008482 36 H 7.680654 6.352824 8.737937 7.591625 8.703932 37 H 6.509314 5.543307 7.605430 6.793189 7.733995 38 H 6.934322 5.261402 7.787770 6.336977 7.532052 39 H 8.798640 7.011784 9.683941 8.086950 9.371947 40 H 11.143496 10.233287 12.379584 11.563774 12.577497 41 H 11.211142 9.483309 12.144320 10.562407 11.853843 42 H 9.180959 8.513977 10.297797 9.706043 10.541627 43 H 2.920384 4.319169 4.255577 5.319336 5.297539 44 H 9.627778 8.152964 10.338843 8.975376 10.043387 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341324 3.261743 0.000000 34 H 9.973372 2.603376 1.780094 0.000000 35 H 8.249921 3.058834 4.249792 4.735872 0.000000 36 H 9.982306 2.499366 4.712258 4.526214 1.776515 37 H 9.042503 2.476770 4.853559 4.871831 1.774490 38 H 8.699068 4.031752 2.587880 3.459652 3.476232 39 H 10.520372 4.305859 4.524070 4.585745 3.527387 40 H 13.934702 4.492636 6.144181 4.649092 6.449377 41 H 12.998067 5.792900 6.597534 6.122849 5.550075 42 H 11.814060 4.889319 3.590348 2.545345 6.820985 43 H 6.631974 5.145994 4.654052 5.368062 5.917950 44 H 11.022284 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837742 5.915706 7.074721 6.688143 46 H 4.597401 5.567253 4.465474 5.991527 3.809945 47 H 2.673270 8.950976 7.705405 9.117835 8.180194 48 H 2.674341 8.044102 6.678978 8.328881 6.072681 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950462 6.148080 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392282 7.163624 4.507817 5.346324 4.632107 43 H 6.816167 5.599042 6.648980 8.330258 9.345330 44 H 7.241570 8.324757 3.667312 4.655988 7.096517 45 H 7.994193 6.725720 7.455417 9.302787 11.180642 46 H 5.517976 4.926169 4.358814 5.995195 9.476977 47 H 9.725449 8.521579 8.815300 10.740898 13.282385 48 H 7.835166 7.203308 6.429929 8.063317 11.906439 41 42 43 44 45 41 H 0.000000 42 H 6.217328 0.000000 43 H 10.471576 7.594983 0.000000 44 H 5.780933 4.164694 9.283709 0.000000 45 H 11.649245 9.216798 2.258563 10.095848 0.000000 46 H 8.464604 7.965503 4.788844 7.408641 4.295500 47 H 13.195289 11.108158 4.705748 11.263793 2.454264 48 H 10.506712 10.117313 6.341164 8.950941 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319521229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2489 1015. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2409 905. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 1 cycles NFock= 1 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 0.000000684 -0.000002263 -0.000001736 2 9 0.000000277 -0.000001715 -0.000000508 3 9 -0.000000392 0.000000972 0.000000194 4 8 -0.000000221 0.000001125 0.000000484 5 7 -0.000000221 -0.000000677 0.000002495 6 7 -0.000000010 -0.000000110 -0.000001388 7 7 -0.000000139 0.000000075 0.000002822 8 7 -0.000000014 -0.000000921 0.000004239 9 7 -0.000000338 0.000001886 -0.000000455 10 6 -0.000000244 -0.000000007 0.000000129 11 6 0.000000032 -0.000000260 -0.000001214 12 6 0.000000135 -0.000001013 0.000001045 13 6 -0.000000347 0.000000192 0.000000185 14 6 -0.000000077 0.000000786 -0.000002069 15 6 0.000000010 -0.000000910 -0.000001065 16 6 0.000000357 -0.000000517 -0.000000262 17 6 0.000000059 0.000001412 0.000000835 18 6 0.000000298 -0.000000931 -0.000000873 19 6 0.000000286 -0.000000398 0.000000165 20 6 -0.000000262 0.000001755 0.000000259 21 6 0.000000296 -0.000001454 0.000002913 22 6 0.000000328 -0.000002120 -0.000001384 23 6 -0.000000216 0.000000707 0.000000370 24 6 0.000000188 -0.000000307 -0.000001044 25 6 -0.000000260 0.000000356 0.000003809 26 6 0.000000451 -0.000000892 -0.000001250 27 6 -0.000000100 0.000000937 -0.000000909 28 6 0.000000095 -0.000000288 -0.000001370 29 6 0.000000060 0.000001476 -0.000000483 30 6 -0.000000041 0.000000829 -0.000000747 31 6 -0.000000491 0.000001288 -0.000000512 32 1 0.000000321 -0.000000993 -0.000001523 33 1 0.000000157 -0.000001074 0.000001080 34 1 0.000000347 -0.000001815 0.000000689 35 1 -0.000000187 0.000001505 -0.000001809 36 1 -0.000000065 0.000001153 -0.000002034 37 1 0.000000050 0.000000512 -0.000003013 38 1 -0.000000241 0.000001118 0.000001331 39 1 -0.000000463 0.000002146 0.000000567 40 1 0.000000179 -0.000001126 -0.000000251 41 1 -0.000000559 0.000002601 0.000000584 42 1 0.000000341 -0.000002181 0.000002603 43 1 0.000000554 -0.000002783 -0.000001715 44 1 -0.000000369 0.000000906 0.000004570 45 1 0.000000382 -0.000001858 -0.000001620 46 1 -0.000000314 0.000001375 -0.000000569 47 1 0.000000150 -0.000000873 -0.000001340 48 1 -0.000000464 0.000002374 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004570 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000088 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 Trust test= 0.00D+00 RLast= 3.87D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= -1 0 Eigenvalues --- 0.00051 0.00182 0.00351 0.00362 0.00531 Eigenvalues --- 0.00554 0.00975 0.01215 0.01492 0.01583 Eigenvalues --- 0.01820 0.01925 0.01976 0.02070 0.02085 Eigenvalues --- 0.02135 0.02143 0.02168 0.02177 0.02195 Eigenvalues --- 0.02199 0.02209 0.02212 0.02239 0.02251 Eigenvalues --- 0.02264 0.02274 0.02280 0.02294 0.02458 Eigenvalues --- 0.02517 0.02572 0.02848 0.02900 0.03880 Eigenvalues --- 0.04790 0.04962 0.05506 0.05617 0.05680 Eigenvalues --- 0.05759 0.05847 0.06455 0.06586 0.06847 Eigenvalues --- 0.07477 0.08122 0.08448 0.09357 0.12143 Eigenvalues --- 0.13793 0.14644 0.15760 0.15974 0.16001 Eigenvalues --- 0.16003 0.16005 0.16007 0.16014 0.16024 Eigenvalues --- 0.16044 0.16061 0.16167 0.16873 0.17138 Eigenvalues --- 0.17651 0.18905 0.20134 0.21969 0.22390 Eigenvalues --- 0.22723 0.23171 0.23431 0.23921 0.24148 Eigenvalues --- 0.24312 0.24680 0.24928 0.25007 0.25067 Eigenvalues --- 0.25251 0.25783 0.25861 0.26366 0.27320 Eigenvalues --- 0.28650 0.29067 0.29878 0.30367 0.31637 Eigenvalues --- 0.32347 0.32997 0.34200 0.34446 0.34466 Eigenvalues --- 0.34509 0.34729 0.34816 0.35118 0.35243 Eigenvalues --- 0.35406 0.35416 0.35455 0.35525 0.35544 Eigenvalues --- 0.35612 0.35661 0.35842 0.36013 0.36198 Eigenvalues --- 0.36589 0.41472 0.42068 0.42408 0.42612 Eigenvalues --- 0.43053 0.44620 0.45249 0.45794 0.46431 Eigenvalues --- 0.46693 0.46913 0.47607 0.47753 0.47835 Eigenvalues --- 0.48631 0.48825 0.50439 0.50920 0.52776 Eigenvalues --- 0.53751 0.54368 0.56689 0.57713 0.61424 Eigenvalues --- 0.65653 0.66897 1.27015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-9.23197594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32967 0.67033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 -0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63601 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 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-0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 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 0.000014 0.000004 NO Predicted change in Energy=-9.450627D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747122 -1.709290 2.571358 2 9 0 -3.564329 -1.101376 1.742725 3 9 0 -7.000662 -1.092408 -1.427727 4 8 0 -0.861642 0.273324 -1.259795 5 7 0 -2.120086 2.033934 0.719859 6 7 0 1.546552 -1.026238 0.237132 7 7 0 -1.816549 2.732711 -0.393800 8 7 0 -3.499001 3.732988 0.722363 9 7 0 8.638065 0.955720 -1.671387 10 6 0 -1.551097 -0.214869 -0.139031 11 6 0 -0.886726 -1.567972 0.262906 12 6 0 -1.421546 0.801587 1.018287 13 6 0 -3.028171 -0.455074 -0.473507 14 6 0 -0.802807 -2.519058 -0.932069 15 6 0 0.476091 -1.389267 0.874505 16 6 0 -3.962144 -0.883082 0.470043 17 6 0 -3.505831 -0.255419 -1.770189 18 6 0 2.646856 -0.972239 1.061825 19 6 0 -5.298109 -1.104218 0.181650 20 6 0 -4.838140 -0.464450 -2.111023 21 6 0 -3.125324 2.640826 1.368300 22 6 0 2.399011 -1.310581 2.369013 23 6 0 -5.713736 -0.885728 -1.123059 24 6 0 3.941203 -0.567679 0.495453 25 6 0 -2.673248 3.739745 -0.348558 26 6 0 5.121313 -0.598895 1.252633 27 6 0 4.005409 -0.137019 -0.837296 28 6 0 6.329451 -0.207864 0.701080 29 6 0 5.208891 0.255653 -1.400056 30 6 0 6.380258 0.223346 -0.632134 31 6 0 7.625025 0.627074 -1.205549 32 1 0 -1.531944 -2.012262 1.027360 33 1 0 -0.362447 1.029538 1.164160 34 1 0 -1.834794 0.404883 1.945657 35 1 0 -0.143716 -2.105461 -1.696718 36 1 0 -1.792615 -2.678749 -1.367359 37 1 0 -0.405893 -3.486466 -0.613712 38 1 0 -1.052405 1.228920 -1.322067 39 1 0 -2.797173 0.066030 -2.525145 40 1 0 -5.986650 -1.434895 0.949981 41 1 0 -5.197092 -0.306511 -3.121705 42 1 0 -3.540204 2.262363 2.292248 43 1 0 3.081809 -1.342856 3.205988 44 1 0 -2.693186 4.502176 -1.115167 45 1 0 5.103088 -0.937989 2.283155 46 1 0 3.093012 -0.114437 -1.422608 47 1 0 7.237079 -0.236618 1.294432 48 1 0 5.248631 0.588970 -2.431681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432245 0.000000 3 F 8.740788 4.675493 0.000000 4 O 4.603978 4.267252 6.291342 0.000000 5 N 5.065634 3.600314 6.181114 2.932995 0.000000 6 N 2.560129 5.328561 8.708100 3.119143 4.800199 7 N 5.924183 4.724373 6.524996 2.776757 1.349319 8 N 7.146098 4.941303 6.337899 4.780574 2.188195 9 N 9.347200 12.836909 15.774156 9.533075 11.073320 10 C 3.855037 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663284 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417159 2.905840 14 C 3.915610 4.097603 6.379218 2.812163 5.019345 15 C 1.747908 4.142666 7.828809 3.018108 4.299111 16 C 5.222578 1.351158 3.588585 3.733996 3.458984 17 C 6.249030 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249729 9.964282 4.387586 5.646038 19 C 6.528525 2.333015 2.342845 4.863910 4.498611 20 C 7.393881 4.108485 2.353237 4.132969 4.652272 21 C 5.946990 3.786423 6.064079 4.199548 1.341379 22 C 1.711330 5.999785 10.139856 5.129216 5.858986 23 C 7.487967 3.588757 1.338551 4.990482 4.983483 24 C 3.976784 7.627157 11.121977 5.182230 6.599846 25 C 7.065184 5.348265 6.575775 4.016011 2.087414 26 C 4.701655 8.713957 12.424579 6.547428 7.723567 27 C 4.970653 8.055273 11.063226 4.902558 6.682773 28 C 6.075740 9.988506 13.527977 7.469163 8.741892 29 C 6.288124 9.417429 12.283779 6.072179 7.833915 30 C 6.762371 10.309687 13.468972 7.269221 8.795564 31 C 8.187135 11.699637 14.728093 8.494210 10.032629 32 H 2.769452 2.339241 6.064690 3.302164 4.100264 33 H 3.273000 3.889418 7.435485 2.587782 2.072560 34 H 3.395220 2.302452 6.348842 3.352500 2.058586 35 H 4.378015 4.953640 6.936595 2.522883 5.184638 36 H 4.785771 3.911483 5.444620 3.097259 5.164600 37 H 3.825241 4.606210 7.062940 3.842025 5.932258 38 H 5.199051 4.597063 6.386039 0.976439 2.440789 39 H 6.456634 4.490666 4.496179 2.321715 3.855016 40 H 6.931655 2.570471 2.607492 5.836679 5.199620 41 H 8.349397 5.192342 2.596162 4.753845 5.450071 42 H 5.850905 3.408416 6.088307 4.873190 2.131038 43 H 2.446997 6.809596 11.099112 6.173011 6.681561 44 H 8.000531 6.350294 7.067632 4.610711 3.128576 45 H 4.433104 8.685786 12.660777 7.042569 7.965580 46 H 4.898828 7.437309 10.140942 3.976953 6.031753 47 H 6.776345 10.845237 14.520874 8.507256 9.645832 48 H 7.111679 9.897030 12.404844 6.229638 8.143594 6 7 8 9 10 6 N 0.000000 7 N 5.083131 0.000000 8 N 6.952933 2.253224 0.000000 9 N 7.606587 10.681240 12.678787 0.000000 10 C 3.224166 2.970454 4.485744 10.370026 0.000000 11 C 2.492987 4.448788 5.927500 10.041522 1.560074 12 C 3.572219 2.424718 3.605066 10.414119 1.545752 13 C 4.664690 3.411210 4.380827 11.812127 1.533402 14 C 3.019110 5.375731 7.006760 10.087157 2.549144 15 C 1.297660 4.884209 6.485522 8.865571 2.552638 16 C 5.515476 4.292291 4.646103 12.912482 2.575000 17 C 5.490908 3.698249 4.703217 12.204541 2.546233 18 C 1.376119 5.980592 7.747641 6.861637 4.431532 19 C 6.845330 5.212910 5.189193 14.208943 3.864437 20 C 6.825960 4.722363 5.238307 13.557960 3.841314 21 C 6.045934 2.196891 1.322757 12.266075 3.592385 22 C 2.313537 6.461601 7.933195 7.770892 4.805644 23 C 7.387939 5.367774 5.444555 14.479841 4.329657 24 C 2.451807 6.695898 8.596735 5.392259 5.540073 25 C 6.392522 1.322913 1.352326 11.723757 4.116078 26 C 3.740692 7.870468 9.662101 4.830556 6.826804 27 C 2.826850 6.505938 8.586364 4.832318 5.600750 28 C 4.874536 8.729436 10.589109 3.508879 7.925205 29 C 4.211455 7.516992 9.613735 3.510406 6.892678 30 C 5.067721 8.575626 10.571282 2.591161 7.958742 31 C 6.462399 9.707521 11.709291 1.162439 9.276182 32 H 3.327739 4.961398 6.080315 10.932578 2.142768 33 H 2.954636 2.728085 4.164348 9.436896 2.158644 34 H 4.049774 3.300329 3.916926 11.093567 2.193285 35 H 2.785947 5.282412 7.155234 9.300062 2.825147 36 H 4.056503 5.498390 6.956225 11.049927 2.763662 37 H 3.254029 6.380947 7.966990 10.131381 3.498595 38 H 3.777753 1.925352 4.054119 9.700612 1.932044 39 H 5.262240 3.551823 4.948277 11.501527 2.706502 40 H 7.577882 6.046853 5.739967 15.048884 4.727424 41 H 7.568126 5.301549 5.829059 13.968115 4.711478 42 H 6.396365 3.225999 2.151505 12.873537 4.000542 43 H 3.357286 7.318650 8.674079 7.742365 5.824545 44 H 7.097003 2.102349 2.148838 11.886294 4.950527 45 H 4.104016 8.277771 9.912115 5.632104 7.118151 46 H 2.444924 5.767884 7.928317 5.652853 4.819275 47 H 5.841530 9.676529 11.460734 3.490059 8.904343 48 H 4.841162 7.659331 9.816003 3.492966 7.220714 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900437 3.069618 0.000000 15 C 1.504414 2.901989 3.869071 2.485099 0.000000 16 C 3.157558 3.097308 1.394914 3.824101 4.485281 17 C 3.565947 3.638283 1.396210 3.623927 4.912812 18 C 3.671426 4.438496 5.901749 4.274159 2.218382 19 C 4.436437 4.399977 2.450151 4.842509 5.822602 20 C 4.739934 4.802973 2.440806 4.679238 6.165203 21 C 4.893588 2.531437 3.603650 6.108207 5.427308 22 C 3.911266 4.569722 6.185961 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178945 6.523632 24 C 4.935946 5.559435 7.037311 5.324596 3.581297 25 C 5.633597 3.473874 4.211661 6.558327 6.141741 26 C 6.165646 6.695167 8.331527 6.599631 4.727129 27 C 5.214504 5.811713 7.050160 5.366752 4.117581 28 C 7.356296 7.822887 9.434292 7.673193 5.973910 29 C 6.576290 7.078779 8.319424 6.637660 5.502615 30 C 7.537836 7.995398 9.434191 7.694619 6.303147 31 C 8.912042 9.317529 10.733011 9.000071 7.713593 32 H 1.094573 2.816028 2.629854 2.151242 2.108007 33 H 2.798962 1.093128 3.462963 4.144952 2.576366 34 H 2.760914 1.090029 2.831260 4.230335 3.115531 35 H 2.163581 4.177922 3.541201 1.090941 2.740125 36 H 2.170765 4.235769 2.696350 1.093023 3.440312 37 H 2.163395 4.699188 4.010653 1.093056 2.718627 38 H 3.219036 2.407516 2.731216 3.776472 3.743813 39 H 3.754064 3.871602 2.129349 3.632915 4.938600 40 H 5.147719 5.083965 3.426217 5.620477 6.463343 41 H 5.623712 5.711582 3.426257 5.385129 7.023323 42 H 5.082386 2.871508 3.911016 6.383694 5.610261 43 H 4.945875 5.446547 7.187399 5.796310 3.496817 44 H 6.481442 4.456799 5.009818 7.273568 6.979414 45 H 6.352650 6.869997 8.599405 6.907752 4.857679 46 H 4.559828 5.213281 6.203685 4.604371 3.708125 47 H 8.296551 8.725016 10.418670 8.649080 6.871382 48 H 7.039588 7.512572 8.569127 6.966245 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636040 6.810998 0.000000 19 C 1.384513 2.782517 7.994661 0.000000 20 C 2.757631 1.391011 8.145550 2.424299 0.000000 21 C 3.731630 4.287556 6.816614 4.489375 4.968116 22 C 6.652302 7.287901 1.372822 8.004548 8.553538 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909678 7.790311 1.469619 9.260196 9.158670 25 C 4.868459 4.321524 7.245377 5.534889 5.046613 26 C 9.121534 9.147843 2.509727 10.486501 10.512990 27 C 8.108492 7.569876 2.479903 9.408994 8.940803 28 C 10.316308 10.141114 3.778348 11.673620 11.519065 29 C 9.428778 8.737538 3.759335 10.712054 10.097864 30 C 10.459649 9.962888 4.270505 11.781720 11.336341 31 C 11.804688 11.180052 5.699207 13.112174 12.543596 32 H 2.737064 3.848247 4.306415 3.965321 4.814156 33 H 4.134940 4.488026 3.615728 5.466169 5.743749 34 H 2.891696 4.127453 4.771039 4.169371 5.121765 35 H 4.557352 3.838212 4.084243 5.576606 4.990209 36 H 3.362636 2.994981 5.340600 4.143317 3.838149 37 H 4.538618 4.624577 4.295118 5.499226 5.569501 38 H 4.017312 2.902305 4.920628 5.072544 4.221581 39 H 3.350989 1.084197 6.601652 3.866640 2.149059 40 H 2.152548 3.865870 8.646617 1.083406 3.410364 41 H 3.841639 2.165542 8.914743 3.399808 1.084098 42 H 3.659548 4.779519 7.089168 4.344965 5.339377 43 H 7.570605 8.327176 2.219003 8.912161 9.579551 44 H 5.755359 4.870745 7.951388 6.316567 5.500903 45 H 9.244935 9.539863 2.743336 10.612675 10.879387 46 H 7.344941 6.609494 2.665949 8.600246 7.968663 47 H 11.248116 11.171498 4.654610 12.614355 12.548304 48 H 9.768588 8.819930 4.627223 10.996823 10.146698 21 22 23 24 25 21 C 0.000000 22 C 6.865371 0.000000 23 C 5.034217 8.842608 0.000000 24 C 7.809748 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589224 7.938339 0.000000 26 C 8.860936 3.027165 11.096147 1.402481 9.063266 27 C 7.964196 3.773351 9.752128 1.402074 7.737740 28 C 9.897120 4.409801 12.199399 2.423938 9.886048 29 C 9.100109 4.955239 10.985593 2.424430 8.681743 30 C 10.010096 5.216334 12.154659 2.801100 9.716555 31 C 11.236098 6.621422 13.424527 4.229821 10.792478 32 H 4.930145 4.212457 4.835366 5.685515 6.023397 33 H 3.204904 3.814902 6.126656 4.638931 3.869540 34 H 2.645420 4.587718 5.111642 6.034162 4.133731 35 H 6.388393 4.860808 5.730791 4.884358 6.510185 36 H 6.128444 5.779453 4.318542 6.387750 6.558242 37 H 6.990521 4.636659 5.932661 5.352272 7.578215 38 H 3.678117 5.655564 5.122436 5.609569 3.143103 39 H 4.679335 7.269674 3.373134 7.411566 4.271893 40 H 4.997368 8.505787 2.161842 9.976018 6.280265 41 H 5.756664 9.426395 2.144062 9.831606 5.516550 42 H 1.081222 6.931529 5.128260 8.198113 3.147717 43 H 7.601008 1.080640 9.813829 2.947279 8.460988 44 H 3.133525 8.476917 6.176836 8.503684 1.081383 45 H 9.019514 2.730976 11.340578 2.164020 9.448731 46 H 7.351758 4.035936 8.845532 2.145650 7.018409 47 H 10.754744 5.070998 13.190497 3.407457 10.803956 48 H 9.421947 5.897058 11.138255 3.408125 8.776273 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136429 8.072413 7.514961 8.387777 33 H 5.721123 4.944173 6.821078 6.181740 7.024293 34 H 7.062243 6.492030 8.281264 7.799331 8.611913 35 H 6.220043 4.672109 7.159064 5.857752 7.008489 36 H 7.680660 6.352829 8.737944 7.591631 8.703939 37 H 6.509325 5.543318 7.605444 6.793202 7.734009 38 H 6.934319 5.261395 7.787764 6.336968 7.532043 39 H 8.798644 7.011789 9.683946 8.086955 9.371952 40 H 11.143488 10.233283 12.379576 11.563769 12.577491 41 H 11.211146 9.483316 12.144324 10.562414 11.853850 42 H 9.180930 8.513951 10.297763 9.706011 10.541592 43 H 2.920385 4.319169 4.255578 5.319336 5.297540 44 H 9.627761 8.152945 10.338820 8.975352 10.043360 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158092 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341296 3.261746 0.000000 34 H 9.973347 2.603378 1.780094 0.000000 35 H 8.249929 3.058834 4.249787 4.735871 0.000000 36 H 9.982314 2.499366 4.712256 4.526217 1.776515 37 H 9.042518 2.476770 4.853557 4.871830 1.774490 38 H 8.699057 4.031752 2.587880 3.459652 3.476231 39 H 10.520376 4.305856 4.524070 4.585746 3.527393 40 H 13.934695 4.492632 6.144181 4.649093 6.449384 41 H 12.998074 5.792895 6.597535 6.122850 5.550083 42 H 11.814021 4.889322 3.590345 2.545345 6.820988 43 H 6.631975 5.145994 4.654054 5.368056 5.917948 44 H 11.022253 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837744 5.915690 7.074703 6.688148 46 H 4.597401 5.567252 4.465450 5.991509 3.809950 47 H 2.673269 8.950978 7.705383 9.117812 8.180200 48 H 2.674341 8.044102 6.678950 8.328859 6.072688 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977417 4.811924 0.000000 39 H 3.143791 4.689566 2.417421 0.000000 40 H 4.950472 6.148084 6.050197 4.949954 0.000000 41 H 4.505076 6.273574 4.772283 2.500857 4.298288 42 H 6.392291 7.163627 4.507818 5.346331 4.632116 43 H 6.816166 5.599040 6.648988 8.330263 9.345320 44 H 7.241569 8.324757 3.667311 4.655990 7.096517 45 H 7.994198 6.725730 7.455415 9.302791 11.180634 46 H 5.517979 4.926178 4.358807 5.995201 9.476975 47 H 9.725456 8.521593 8.815294 10.740902 13.282377 48 H 7.835172 7.203321 6.429918 8.063323 11.906436 41 42 43 44 45 41 H 0.000000 42 H 6.217338 0.000000 43 H 10.471577 7.594971 0.000000 44 H 5.780936 4.164695 9.283714 0.000000 45 H 11.649249 9.216769 2.258563 10.095834 0.000000 46 H 8.464612 7.965481 4.788845 7.408625 4.295500 47 H 13.195293 11.108122 4.705749 11.263769 2.454264 48 H 10.506720 10.117281 6.341165 8.950914 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7323405595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2343 2256. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2718 1527. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000437 -0.000002354 -0.000001617 2 9 0.000000291 -0.000001768 -0.000000290 3 9 -0.000000203 0.000000967 0.000000228 4 8 -0.000000130 0.000000990 0.000000417 5 7 0.000000039 -0.000000753 0.000002281 6 7 0.000000044 -0.000000218 -0.000001080 7 7 -0.000000181 0.000000278 0.000002910 8 7 -0.000000090 -0.000000824 0.000004009 9 7 -0.000000359 0.000001841 -0.000000445 10 6 -0.000000006 0.000000042 0.000000233 11 6 0.000000145 -0.000000357 -0.000001181 12 6 0.000000186 -0.000001001 0.000001035 13 6 -0.000000067 0.000000279 0.000000028 14 6 -0.000000066 0.000000776 -0.000002102 15 6 0.000000255 -0.000000686 -0.000001198 16 6 0.000000089 -0.000000603 0.000000010 17 6 -0.000000300 0.000001450 0.000000396 18 6 0.000000195 -0.000000891 -0.000001258 19 6 0.000000033 -0.000000420 -0.000000061 20 6 -0.000000364 0.000001687 0.000000468 21 6 0.000000148 -0.000001392 0.000002896 22 6 0.000000428 -0.000002024 -0.000001496 23 6 -0.000000065 0.000000799 0.000000237 24 6 0.000000129 -0.000000306 -0.000001064 25 6 -0.000000214 0.000000195 0.000003979 26 6 0.000000310 -0.000000911 -0.000001311 27 6 -0.000000112 0.000000960 -0.000000841 28 6 0.000000036 -0.000000428 -0.000001113 29 6 -0.000000252 0.000001456 -0.000000500 30 6 -0.000000091 0.000000850 -0.000000806 31 6 -0.000000251 0.000001379 -0.000000652 32 1 0.000000315 -0.000001009 -0.000001490 33 1 0.000000149 -0.000001092 0.000001083 34 1 0.000000284 -0.000001838 0.000000748 35 1 -0.000000191 0.000001514 -0.000001814 36 1 -0.000000106 0.000001152 -0.000002041 37 1 0.000000032 0.000000533 -0.000003024 38 1 -0.000000319 0.000001189 0.000001367 39 1 -0.000000410 0.000002161 0.000000606 40 1 0.000000232 -0.000001138 -0.000000205 41 1 -0.000000504 0.000002595 0.000000655 42 1 0.000000264 -0.000002197 0.000002718 43 1 0.000000621 -0.000002794 -0.000001635 44 1 -0.000000389 0.000000885 0.000004618 45 1 0.000000419 -0.000001883 -0.000001585 46 1 -0.000000197 0.000001406 -0.000000537 47 1 0.000000232 -0.000000900 -0.000001298 48 1 -0.000000448 0.000002406 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004618 RMS 0.000001253 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 0.000000032 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= 8.19D-12 DEPred=-9.45D-12 R=-8.66D-01 Trust test=-8.66D-01 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 -1 0 Eigenvalues --- 0.00073 0.00137 0.00285 0.00364 0.00510 Eigenvalues --- 0.00571 0.00971 0.01223 0.01470 0.01587 Eigenvalues --- 0.01817 0.01910 0.01968 0.02069 0.02082 Eigenvalues --- 0.02136 0.02142 0.02152 0.02176 0.02194 Eigenvalues --- 0.02195 0.02209 0.02212 0.02235 0.02246 Eigenvalues --- 0.02260 0.02270 0.02278 0.02294 0.02458 Eigenvalues --- 0.02519 0.02563 0.02853 0.02910 0.03852 Eigenvalues --- 0.04819 0.04939 0.05499 0.05616 0.05682 Eigenvalues --- 0.05747 0.05840 0.06353 0.06601 0.06836 Eigenvalues --- 0.07388 0.08043 0.08453 0.09333 0.12197 Eigenvalues --- 0.13839 0.14603 0.15839 0.15975 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16015 0.16023 Eigenvalues --- 0.16047 0.16090 0.16151 0.16868 0.17349 Eigenvalues --- 0.17560 0.18890 0.20103 0.21963 0.22397 Eigenvalues --- 0.22738 0.23133 0.23481 0.23803 0.24143 Eigenvalues --- 0.24483 0.24717 0.24945 0.25016 0.25074 Eigenvalues --- 0.25381 0.25771 0.25849 0.26410 0.27348 Eigenvalues --- 0.28621 0.29052 0.29900 0.30564 0.31605 Eigenvalues --- 0.32275 0.33155 0.34340 0.34456 0.34464 Eigenvalues --- 0.34520 0.34736 0.34855 0.35106 0.35205 Eigenvalues --- 0.35404 0.35416 0.35475 0.35511 0.35546 Eigenvalues --- 0.35617 0.35654 0.35847 0.36030 0.36158 Eigenvalues --- 0.36622 0.41504 0.42132 0.42554 0.42917 Eigenvalues --- 0.42991 0.44945 0.45217 0.45795 0.46427 Eigenvalues --- 0.46742 0.47135 0.47610 0.47734 0.47829 Eigenvalues --- 0.48775 0.48826 0.50364 0.50905 0.52577 Eigenvalues --- 0.53599 0.54497 0.56445 0.57803 0.61412 Eigenvalues --- 0.65641 0.66879 1.26914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.45668345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87754 0.12246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 -0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 -0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91960 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 -0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 -0.00000 0.00000 0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 0.00000 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0.00000 1.92752 A55 2.14395 0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 -0.00000 0.00000 0.00000 1.92226 A58 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 -0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 -0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 -0.00000 -0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 -0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 -0.00000 0.00000 0.00000 2.10086 A71 2.07294 0.00000 0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 -0.00000 -0.00000 0.00000 0.00000 2.10944 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.208797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709231 2.571371 2 9 0 -3.564341 -1.101403 1.742711 3 9 0 -7.000644 -1.092431 -1.427775 4 8 0 -0.861640 0.273360 -1.259768 5 7 0 -2.120121 2.033936 0.719892 6 7 0 1.546561 -1.026229 0.237132 7 7 0 -1.816577 2.732731 -0.393754 8 7 0 -3.499064 3.732968 0.722393 9 7 0 8.638092 0.955628 -1.671426 10 6 0 -1.551100 -0.214852 -0.139015 11 6 0 -0.886718 -1.567953 0.262911 12 6 0 -1.421570 0.801593 1.018314 13 6 0 -3.028169 -0.455068 -0.473509 14 6 0 -0.802791 -2.519029 -0.932071 15 6 0 0.476098 -1.389240 0.874511 16 6 0 -3.962146 -0.883097 0.470028 17 6 0 -3.505818 -0.255402 -1.770192 18 6 0 2.646864 -0.972217 1.061826 19 6 0 -5.298106 -1.104243 0.181619 20 6 0 -4.838122 -0.464442 -2.111042 21 6 0 -3.125380 2.640804 1.368323 22 6 0 2.399015 -1.310531 2.369020 23 6 0 -5.713723 -0.885742 -1.123091 24 6 0 3.941214 -0.567678 0.495447 25 6 0 -2.673292 3.739752 -0.348513 26 6 0 5.121319 -0.598862 1.252635 27 6 0 4.005430 -0.137073 -0.837320 28 6 0 6.329461 -0.207855 0.701075 29 6 0 5.208915 0.255575 -1.400088 30 6 0 6.380277 0.223299 -0.632157 31 6 0 7.625049 0.627002 -1.205581 32 1 0 -1.531932 -2.012255 1.027363 33 1 0 -0.362476 1.029555 1.164199 34 1 0 -1.834823 0.404877 1.945677 35 1 0 -0.143709 -2.105418 -1.696720 36 1 0 -1.792599 -2.678730 -1.367357 37 1 0 -0.405863 -3.486434 -0.613724 38 1 0 -1.052411 1.228955 -1.322032 39 1 0 -2.797157 0.066065 -2.525138 40 1 0 -5.986650 -1.434937 0.949940 41 1 0 -5.197066 -0.306494 -3.121725 42 1 0 -3.540271 2.262323 2.292259 43 1 0 3.081813 -1.342793 3.205997 44 1 0 -2.693229 4.502193 -1.115113 45 1 0 5.103087 -0.937911 2.283172 46 1 0 3.093037 -0.114516 -1.422640 47 1 0 7.237084 -0.236584 1.294434 48 1 0 5.248663 0.588848 -2.431727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432253 0.000000 3 F 8.740796 4.675493 0.000000 4 O 4.603956 4.267253 6.291342 0.000000 5 N 5.065606 3.600316 6.181112 2.932994 0.000000 6 N 2.560129 5.328578 8.708100 3.119146 4.800232 7 N 5.924150 4.724378 6.524999 2.776760 1.349319 8 N 7.146073 4.941300 6.337883 4.780571 2.188195 9 N 9.347201 12.836942 15.774155 9.533093 11.073406 10 C 3.855022 2.894823 5.668207 1.403493 2.473571 11 C 2.831676 3.094696 6.361182 2.389480 3.834543 12 C 3.663258 2.955945 6.379400 2.404622 1.447652 13 C 5.009696 2.369991 4.134902 2.417159 2.905838 14 C 3.915624 4.097594 6.379207 2.812167 5.019345 15 C 1.747908 4.142677 7.828811 3.018099 4.299115 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249025 3.613812 3.609941 2.744413 3.655371 18 C 2.535927 6.249749 9.964285 4.387580 5.646063 19 C 6.528533 2.333015 2.342845 4.863910 4.498610 20 C 7.393880 4.108485 2.353237 4.132969 4.652268 21 C 5.946968 3.786419 6.064064 4.199545 1.341379 22 C 1.711330 5.999801 10.139862 5.129198 5.858982 23 C 7.487973 3.588756 1.338551 4.990482 4.983480 24 C 3.976784 7.627181 11.121979 5.182232 6.599891 25 C 7.065153 5.348267 6.575772 4.016011 2.087414 26 C 4.701655 8.713978 12.424580 6.547422 7.723594 27 C 4.970655 8.055304 11.063227 4.902579 6.682856 28 C 6.075740 9.988531 13.527977 7.469163 8.741934 29 C 6.288126 9.417463 12.283779 6.072203 7.834007 30 C 6.762372 10.309717 13.468972 7.269234 8.795636 31 C 8.187135 11.699669 14.728092 8.494226 10.032709 32 H 2.769455 2.339244 6.064700 3.302164 4.100263 33 H 3.272964 3.889421 7.435485 2.587781 2.072560 34 H 3.395202 2.302457 6.348843 3.352500 2.058586 35 H 4.378030 4.953631 6.936572 2.522882 5.184638 36 H 4.785782 3.911465 5.444605 3.097272 5.164600 37 H 3.825266 4.606207 7.062936 3.842025 5.932259 38 H 5.199024 4.597065 6.386038 0.976439 2.440789 39 H 6.456625 4.490667 4.496179 2.321715 3.855011 40 H 6.931666 2.570470 2.607493 5.836679 5.199620 41 H 8.349396 5.192341 2.596162 4.753845 5.450066 42 H 5.850889 3.408406 6.088285 4.873185 2.131038 43 H 2.446997 6.809613 11.099119 6.172991 6.681551 44 H 8.000498 6.350297 7.067631 4.610713 3.128576 45 H 4.433103 8.685801 12.660779 7.042554 7.965580 46 H 4.898831 7.437343 10.140944 3.976989 6.031857 47 H 6.776344 10.845260 14.520875 8.507251 9.645862 48 H 7.111681 9.897066 12.404843 6.229673 8.143707 6 7 8 9 10 6 N 0.000000 7 N 5.083158 0.000000 8 N 6.952968 2.253224 0.000000 9 N 7.606587 10.681323 12.678901 0.000000 10 C 3.224178 2.970457 4.485740 10.370051 0.000000 11 C 2.492986 4.448790 5.927499 10.041520 1.560075 12 C 3.572252 2.424718 3.605067 10.414184 1.545752 13 C 4.664696 3.411214 4.380818 11.812143 1.533402 14 C 3.019096 5.375735 7.006754 10.087129 2.549144 15 C 1.297659 4.884209 6.485527 8.865571 2.552637 16 C 5.515485 4.292295 4.646094 12.912503 2.575000 17 C 5.490907 3.698250 4.703203 12.204544 2.546233 18 C 1.376119 5.980607 7.747671 6.861637 4.431538 19 C 6.845337 5.212914 5.189181 14.208958 3.864438 20 C 6.825958 4.722364 5.238289 13.557957 3.841314 21 C 6.045971 2.196891 1.322757 12.266180 3.592380 22 C 2.313537 6.461586 7.933195 7.770892 4.805638 23 C 7.387941 5.367777 5.444539 14.479845 4.329656 24 C 2.451807 6.695935 8.596790 5.392259 5.540086 25 C 6.392551 1.322913 1.352326 11.723859 4.116078 26 C 3.740693 7.870483 9.662138 4.830556 6.826810 27 C 2.826850 6.506019 8.586463 4.832317 5.600777 28 C 4.874537 8.729469 10.589166 3.508878 7.925216 29 C 4.211454 7.517084 9.613849 3.510406 6.892708 30 C 5.067721 8.575693 10.571374 2.591161 7.958764 31 C 6.462399 9.707598 11.709397 1.162439 9.276206 32 H 3.327737 4.961400 6.080312 10.932574 2.142769 33 H 2.954678 2.728083 4.164350 9.436973 2.158644 34 H 4.049808 3.300329 3.916926 11.093634 2.193286 35 H 2.785937 5.282414 7.155226 9.300037 2.825143 36 H 4.056493 5.498399 6.956216 11.049902 2.763665 37 H 3.254002 6.380950 7.966986 10.131327 3.498595 38 H 3.777764 1.925356 4.054117 9.700652 1.932045 39 H 5.262235 3.551823 4.948263 11.501525 2.706502 40 H 7.577890 6.046857 5.739957 15.048902 4.727424 41 H 7.568121 5.301549 5.829040 13.968104 4.711478 42 H 6.396404 3.225998 2.151504 12.873646 4.000536 43 H 3.357286 7.318628 8.674074 7.742366 5.824538 44 H 7.097030 2.102349 2.148838 11.886398 4.950529 45 H 4.104018 8.277759 9.912121 5.632104 7.118147 46 H 2.444923 5.767992 7.928435 5.652852 4.819312 47 H 5.841531 9.676549 11.460779 3.490060 8.904350 48 H 4.841161 7.659451 9.816144 3.492967 7.220751 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069612 0.000000 15 C 1.504414 2.901995 3.869072 2.485099 0.000000 16 C 3.157560 3.097309 1.394913 3.824091 4.485286 17 C 3.565948 3.638282 1.396211 3.623922 4.912810 18 C 3.671426 4.438519 5.901754 4.274152 2.218382 19 C 4.436438 4.399978 2.450151 4.842497 5.822608 20 C 4.739935 4.802972 2.440806 4.679230 6.165201 21 C 4.893586 2.531437 3.603639 6.108200 5.427315 22 C 3.911266 4.569720 6.185960 4.754916 2.436670 23 C 5.068175 5.084810 2.796362 5.178935 6.523635 24 C 4.935945 5.559474 7.037319 5.324581 3.581296 25 C 5.633598 3.473874 4.211659 6.558327 6.141742 26 C 6.165646 6.695191 8.331530 6.599626 4.727129 27 C 5.214502 5.811781 7.050176 5.366720 4.117580 28 C 7.356296 7.822922 9.434299 7.673181 5.973910 29 C 6.576288 7.078852 8.319442 6.637626 5.502615 30 C 7.537835 7.995455 9.434204 7.694595 6.303147 31 C 8.912041 9.317591 10.733026 9.000045 7.713592 32 H 1.094573 2.816026 2.629861 2.151243 2.108007 33 H 2.798964 1.093128 3.462963 4.144958 2.576373 34 H 2.760917 1.090029 2.831261 4.230336 3.115543 35 H 2.163581 4.177925 3.541187 1.090941 2.740128 36 H 2.170765 4.235769 2.696344 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718625 38 H 3.219036 2.407516 2.731216 3.776475 3.743806 39 H 3.754066 3.871601 2.129349 3.632914 4.938595 40 H 5.147719 5.083965 3.426217 5.620464 6.463350 41 H 5.623713 5.711581 3.426257 5.385123 7.023321 42 H 5.082383 2.871508 3.911002 6.383684 5.610271 43 H 4.945875 5.446540 7.187398 5.796316 3.496817 44 H 6.481443 4.456800 5.009818 7.273569 6.979414 45 H 6.352651 6.870000 8.599404 6.907758 4.857680 46 H 4.559826 5.213366 6.203707 4.604326 3.708125 47 H 8.296550 8.725042 10.418675 8.649074 6.871382 48 H 7.039586 7.512659 8.569150 6.966202 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636051 6.810995 0.000000 19 C 1.384513 2.782517 7.994670 0.000000 20 C 2.757631 1.391010 8.145547 2.424299 0.000000 21 C 3.731620 4.287542 6.816646 4.489363 4.968099 22 C 6.652310 7.287896 1.372822 8.004558 8.553535 23 C 2.367711 2.385564 8.641803 1.386632 1.385719 24 C 7.909693 7.790310 1.469619 9.260207 9.158667 25 C 4.868458 4.321519 7.245396 5.534888 5.046606 26 C 9.121546 9.147838 2.509727 10.486511 10.512985 27 C 8.108512 7.569881 2.479904 9.409008 8.940802 28 C 10.316322 10.141111 3.778348 11.673631 11.519060 29 C 9.428800 8.737543 3.759335 10.712069 10.097863 30 C 10.459667 9.962889 4.270505 11.781734 11.336338 31 C 11.804708 11.180054 5.699207 13.112188 12.543593 32 H 2.737071 3.848256 4.306414 3.965330 4.814167 33 H 4.134941 4.488025 3.615757 5.466170 5.743748 34 H 2.891698 4.127454 4.771069 4.169374 5.121766 35 H 4.557337 3.838194 4.084241 5.576587 4.990188 36 H 3.362620 2.994982 5.340595 4.143298 3.838144 37 H 4.538615 4.624577 4.295102 5.499222 5.569499 38 H 4.017312 2.902303 4.920628 5.072544 4.221579 39 H 3.350989 1.084197 6.601644 3.866640 2.149058 40 H 2.152548 3.865871 8.646630 1.083406 3.410365 41 H 3.841639 2.165542 8.914737 3.399808 1.084098 42 H 3.659532 4.779502 7.089207 4.344946 5.339356 43 H 7.570614 8.327170 2.219003 8.912172 9.579549 44 H 5.755360 4.870743 7.951404 6.316568 5.500900 45 H 9.244942 9.539855 2.743337 10.612682 10.879381 46 H 7.344965 6.609503 2.665950 8.600261 7.968665 47 H 11.248128 11.171492 4.654609 12.614365 12.548298 48 H 9.768613 8.819939 4.627223 10.996840 10.146698 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034202 8.842613 0.000000 24 C 7.809804 2.537811 9.794827 0.000000 25 C 2.087964 7.656281 5.589220 7.938382 0.000000 26 C 8.860975 3.027165 11.096148 1.402481 9.063289 27 C 7.964290 3.773352 9.752133 1.402074 7.737831 28 C 9.897176 4.409801 12.199401 2.423938 9.886091 29 C 9.100214 4.955240 10.985598 2.424430 8.681849 30 C 10.010183 5.216335 12.154663 2.801100 9.716636 31 C 11.236196 6.621422 13.424531 4.229821 10.792571 32 H 4.930141 4.212458 4.835376 5.685514 6.023397 33 H 3.204907 3.814895 6.126655 4.638980 3.869539 34 H 2.645420 4.587725 5.111643 6.034206 4.133730 35 H 6.388386 4.860816 5.730769 4.884346 6.510182 36 H 6.128433 5.779456 4.318528 6.387738 6.558245 37 H 6.990517 4.636665 5.932658 5.352241 7.578215 38 H 3.678115 5.655545 5.122435 5.609583 3.143103 39 H 4.679321 7.269662 3.373134 7.411559 4.271887 40 H 4.997357 8.505801 2.161842 9.976031 6.280265 41 H 5.756646 9.426389 2.144062 9.831598 5.516543 42 H 1.081221 6.931543 5.128238 8.198174 3.147717 43 H 7.601009 1.080641 9.813834 2.947280 8.460971 44 H 3.133524 8.476903 6.176835 8.503724 1.081383 45 H 9.019525 2.730975 11.340579 2.164020 9.448724 46 H 7.351868 4.035939 8.845538 2.145650 7.018524 47 H 10.754790 5.070997 13.190498 3.407457 10.803985 48 H 9.422075 5.897059 11.138261 3.408126 8.776409 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136426 8.072411 7.514958 8.387774 33 H 5.721151 4.944259 6.821121 6.181829 7.024362 34 H 7.062274 6.492098 8.281304 7.799403 8.611972 35 H 6.220042 4.672077 7.159057 5.857719 7.008468 36 H 7.680656 6.352802 8.737934 7.591602 8.703919 37 H 6.509310 5.543259 7.605417 6.793139 7.733962 38 H 6.934319 5.261438 7.787774 6.337016 7.532074 39 H 8.798633 7.011788 9.683936 8.086955 9.371947 40 H 11.143502 10.233299 12.379591 11.563786 12.577507 41 H 11.211136 9.483308 12.144314 10.562406 11.853840 42 H 9.180977 8.514045 10.297827 9.706118 10.541684 43 H 2.920384 4.319171 4.255577 5.319338 5.297541 44 H 9.627780 8.153035 10.338859 8.975459 10.043440 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148119 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341370 3.261742 0.000000 34 H 9.973411 2.603377 1.780094 0.000000 35 H 8.249905 3.058834 4.249797 4.735874 0.000000 36 H 9.982291 2.499364 4.712262 4.526214 1.776515 37 H 9.042467 2.476772 4.853561 4.871833 1.774489 38 H 8.699093 4.031753 2.587879 3.459652 3.476230 39 H 10.520373 4.305864 4.524068 4.585746 3.527378 40 H 13.934713 4.492639 6.144182 4.649095 6.449366 41 H 12.998064 5.792906 6.597533 6.122850 5.550062 42 H 11.814123 4.889315 3.590350 2.545344 6.820978 43 H 6.631976 5.145995 4.654041 5.368059 5.917957 44 H 11.022347 6.955346 4.763075 5.185874 7.106254 45 H 4.580463 6.837745 5.915692 7.074714 6.688160 46 H 4.597401 5.567249 4.465557 5.991588 3.809900 47 H 2.673270 8.950976 7.705413 9.117845 8.180199 48 H 2.674341 8.044097 6.679056 8.328942 6.072642 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977428 4.811925 0.000000 39 H 3.143802 4.689567 2.417418 0.000000 40 H 4.950450 6.148078 6.050198 4.949954 0.000000 41 H 4.505076 6.273573 4.772280 2.500856 4.298288 42 H 6.392273 7.163621 4.507815 5.346315 4.632098 43 H 6.816171 5.599049 6.648965 8.330250 9.345336 44 H 7.241576 8.324758 3.667313 4.655986 7.096519 45 H 7.994205 6.725735 7.455399 9.302777 11.180645 46 H 5.517943 4.926102 4.358873 5.995206 9.476992 47 H 9.725451 8.521575 8.815296 10.740890 13.282390 48 H 7.835134 7.203245 6.429984 8.063327 11.906454 41 42 43 44 45 41 H 0.000000 42 H 6.217316 0.000000 43 H 10.471572 7.594983 0.000000 44 H 5.780931 4.164694 9.283693 0.000000 45 H 11.649239 9.216790 2.258559 10.095822 0.000000 46 H 8.464606 7.965589 4.788848 7.408741 4.295500 47 H 13.195281 11.108176 4.705747 11.263793 2.454263 48 H 10.506712 10.117406 6.341168 8.951055 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758248 0.0625999 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7313165737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3708. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2519 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3708. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3182 623. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000525 -0.000002195 -0.000001891 2 9 0.000000316 -0.000001644 -0.000000686 3 9 -0.000000297 0.000000980 0.000000273 4 8 -0.000000151 0.000001135 0.000000393 5 7 -0.000000099 -0.000000771 0.000002279 6 7 0.000000419 0.000000130 -0.000001329 7 7 0.000000008 0.000000339 0.000002715 8 7 0.000000136 -0.000000710 0.000003998 9 7 -0.000000257 0.000001892 -0.000000509 10 6 -0.000000069 -0.000000043 0.000000111 11 6 -0.000000018 -0.000000118 -0.000001161 12 6 0.000000056 -0.000000894 0.000001038 13 6 -0.000000249 0.000000308 -0.000000022 14 6 -0.000000012 0.000000660 -0.000002139 15 6 -0.000000031 -0.000001164 -0.000000814 16 6 0.000000155 -0.000000752 0.000000326 17 6 -0.000000097 0.000001444 0.000000662 18 6 0.000000073 -0.000000967 -0.000001082 19 6 0.000000401 -0.000000364 0.000000243 20 6 -0.000000403 0.000001683 0.000000404 21 6 0.000000174 -0.000001556 0.000003156 22 6 0.000000596 -0.000002098 -0.000001463 23 6 -0.000000203 0.000000785 -0.000000062 24 6 0.000000176 -0.000000288 -0.000001037 25 6 -0.000000455 0.000000112 0.000003925 26 6 0.000000194 -0.000000995 -0.000001284 27 6 -0.000000253 0.000000892 -0.000000653 28 6 0.000000127 -0.000000482 -0.000000867 29 6 -0.000000371 0.000001513 -0.000000688 30 6 -0.000000170 0.000000797 -0.000000741 31 6 -0.000000018 0.000001459 -0.000000700 32 1 0.000000227 -0.000000960 -0.000001514 33 1 0.000000150 -0.000001076 0.000001090 34 1 0.000000296 -0.000001923 0.000000726 35 1 -0.000000190 0.000001544 -0.000001782 36 1 -0.000000113 0.000001177 -0.000002043 37 1 0.000000017 0.000000526 -0.000002963 38 1 -0.000000250 0.000001135 0.000001405 39 1 -0.000000427 0.000002117 0.000000612 40 1 0.000000124 -0.000001135 -0.000000272 41 1 -0.000000533 0.000002584 0.000000644 42 1 0.000000257 -0.000002231 0.000002756 43 1 0.000000530 -0.000002786 -0.000001736 44 1 -0.000000315 0.000000825 0.000004573 45 1 0.000000408 -0.000001865 -0.000001709 46 1 -0.000000243 0.000001413 -0.000000522 47 1 0.000000266 -0.000000875 -0.000001381 48 1 -0.000000405 0.000002444 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004573 RMS 0.000001260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000079 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= -7.05D-11 DEPred=-7.21D-12 R= 9.78D+00 Trust test= 9.78D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 -1 0 Eigenvalues --- 0.00092 0.00213 0.00288 0.00341 0.00489 Eigenvalues --- 0.00553 0.00971 0.01196 0.01468 0.01600 Eigenvalues --- 0.01821 0.01925 0.01955 0.02070 0.02083 Eigenvalues --- 0.02133 0.02142 0.02151 0.02176 0.02195 Eigenvalues --- 0.02196 0.02208 0.02211 0.02235 0.02246 Eigenvalues --- 0.02262 0.02268 0.02278 0.02297 0.02457 Eigenvalues --- 0.02519 0.02581 0.02841 0.02908 0.03870 Eigenvalues --- 0.04765 0.04938 0.05488 0.05609 0.05674 Eigenvalues --- 0.05743 0.05828 0.06359 0.06562 0.06815 Eigenvalues --- 0.07433 0.08080 0.08417 0.09345 0.11893 Eigenvalues --- 0.13556 0.14569 0.15809 0.15974 0.15999 Eigenvalues --- 0.16001 0.16004 0.16007 0.16008 0.16021 Eigenvalues --- 0.16033 0.16052 0.16151 0.16862 0.17297 Eigenvalues --- 0.17536 0.18890 0.20182 0.21952 0.22374 Eigenvalues --- 0.22679 0.23062 0.23437 0.23755 0.24073 Eigenvalues --- 0.24378 0.24686 0.24921 0.25004 0.25081 Eigenvalues --- 0.25090 0.25778 0.25849 0.26365 0.27327 Eigenvalues --- 0.28577 0.29062 0.29894 0.30430 0.31622 Eigenvalues --- 0.32338 0.32984 0.34077 0.34425 0.34464 Eigenvalues --- 0.34496 0.34719 0.34814 0.34988 0.35186 Eigenvalues --- 0.35405 0.35417 0.35459 0.35512 0.35549 Eigenvalues --- 0.35620 0.35642 0.35848 0.36006 0.36131 Eigenvalues --- 0.36457 0.41129 0.41741 0.42550 0.42728 Eigenvalues --- 0.43019 0.44526 0.45099 0.45819 0.46458 Eigenvalues --- 0.46711 0.46920 0.47585 0.47726 0.47785 Eigenvalues --- 0.48665 0.48867 0.50243 0.50911 0.52520 Eigenvalues --- 0.53674 0.54368 0.56564 0.57761 0.61429 Eigenvalues --- 0.65672 0.66883 1.26772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-9.11047170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08934 0.91066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 0.00000 0.00000 2.49994 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.207344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709257 2.571369 2 9 0 -3.564337 -1.101387 1.742720 3 9 0 -7.000652 -1.092423 -1.427753 4 8 0 -0.861639 0.273338 -1.259780 5 7 0 -2.120105 2.033936 0.719871 6 7 0 1.546557 -1.026231 0.237135 7 7 0 -1.816562 2.732721 -0.393782 8 7 0 -3.499034 3.732979 0.722367 9 7 0 8.638077 0.955677 -1.671408 10 6 0 -1.551099 -0.214861 -0.139021 11 6 0 -0.886722 -1.567962 0.262914 12 6 0 -1.421560 0.801592 1.018300 13 6 0 -3.028170 -0.455073 -0.473508 14 6 0 -0.802799 -2.519046 -0.932061 15 6 0 0.476095 -1.389251 0.874513 16 6 0 -3.962145 -0.883090 0.470036 17 6 0 -3.505822 -0.255414 -1.770191 18 6 0 2.646861 -0.972227 1.061828 19 6 0 -5.298108 -1.104231 0.181634 20 6 0 -4.838129 -0.464450 -2.111034 21 6 0 -3.125355 2.640818 1.368303 22 6 0 2.399015 -1.310553 2.369019 23 6 0 -5.713728 -0.885738 -1.123076 24 6 0 3.941209 -0.567678 0.495450 25 6 0 -2.673269 3.739748 -0.348545 26 6 0 5.121321 -0.598905 1.252625 27 6 0 4.005414 -0.137019 -0.837300 28 6 0 6.329461 -0.207885 0.701068 29 6 0 5.208897 0.255642 -1.400064 30 6 0 6.380267 0.223325 -0.632146 31 6 0 7.625036 0.627041 -1.205566 32 1 0 -1.531937 -2.012255 1.027369 33 1 0 -0.362464 1.029549 1.164181 34 1 0 -1.834813 0.404884 1.945666 35 1 0 -0.143712 -2.105445 -1.696711 36 1 0 -1.792607 -2.678743 -1.367349 37 1 0 -0.405880 -3.486453 -0.613706 38 1 0 -1.052407 1.228934 -1.322050 39 1 0 -2.797162 0.066042 -2.525141 40 1 0 -5.986651 -1.434915 0.949960 41 1 0 -5.197076 -0.306509 -3.121717 42 1 0 -3.540243 2.262349 2.292245 43 1 0 3.081815 -1.342819 3.205994 44 1 0 -2.693204 4.502182 -1.115151 45 1 0 5.103097 -0.938000 2.283147 46 1 0 3.093015 -0.114430 -1.422608 47 1 0 7.237091 -0.236648 1.294417 48 1 0 5.248637 0.588958 -2.431689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432253 0.000000 3 F 8.740796 4.675493 0.000000 4 O 4.603967 4.267253 6.291342 0.000000 5 N 5.065624 3.600316 6.181112 2.932995 0.000000 6 N 2.560129 5.328570 8.708100 3.119142 4.800215 7 N 5.924169 4.724377 6.524999 2.776759 1.349319 8 N 7.146091 4.941304 6.337890 4.780572 2.188195 9 N 9.347200 12.836927 15.774154 9.533081 11.073362 10 C 3.855031 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361182 2.389480 3.834543 12 C 3.663275 2.955944 6.379399 2.404623 1.447652 13 C 5.009701 2.369992 4.134902 2.417160 2.905839 14 C 3.915616 4.097597 6.379211 2.812165 5.019345 15 C 1.747908 4.142673 7.828811 3.018103 4.299114 16 C 5.222584 1.351158 3.588586 3.733996 3.458984 17 C 6.249029 3.613812 3.609941 2.744413 3.655372 18 C 2.535926 6.249742 9.964284 4.387581 5.646053 19 C 6.528532 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652269 21 C 5.946985 3.786422 6.064069 4.199546 1.341379 22 C 1.711330 5.999797 10.139862 5.129207 5.858989 23 C 7.487973 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627171 11.121977 5.182229 6.599870 25 C 7.065171 5.348268 6.575774 4.016011 2.087414 26 C 4.701655 8.713974 12.424581 6.547427 7.723596 27 C 4.970654 8.055286 11.063223 4.902560 6.682800 28 C 6.075740 9.988524 13.527978 7.469165 8.741927 29 C 6.288125 9.417444 12.283775 6.072183 7.833947 30 C 6.762371 10.309704 13.468970 7.269225 8.795601 31 C 8.187135 11.699654 14.728091 8.494216 10.032668 32 H 2.769453 2.339243 6.064698 3.302164 4.100264 33 H 3.272984 3.889420 7.435484 2.587783 2.072561 34 H 3.395218 2.302454 6.348841 3.352500 2.058586 35 H 4.378021 4.953634 6.936582 2.522883 5.184639 36 H 4.785775 3.911470 5.444611 3.097266 5.164599 37 H 3.825252 4.606206 7.062936 3.842025 5.932259 38 H 5.199038 4.597065 6.386038 0.976439 2.440789 39 H 6.456630 4.490666 4.496179 2.321715 3.855012 40 H 6.931665 2.570470 2.607493 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450067 42 H 5.850905 3.408413 6.088292 4.873188 2.131038 43 H 2.446998 6.809610 11.099119 6.173000 6.681561 44 H 8.000517 6.350298 7.067632 4.610712 3.128576 45 H 4.433103 8.685803 12.660781 7.042567 7.965607 46 H 4.898829 7.437320 10.140937 3.976955 6.031776 47 H 6.776344 10.845256 14.520877 8.507258 9.645868 48 H 7.111680 9.897043 12.404838 6.229644 8.143627 6 7 8 9 10 6 N 0.000000 7 N 5.083143 0.000000 8 N 6.952950 2.253224 0.000000 9 N 7.606587 10.681277 12.678842 0.000000 10 C 3.224172 2.970456 4.485742 10.370038 0.000000 11 C 2.492986 4.448789 5.927500 10.041521 1.560074 12 C 3.572236 2.424718 3.605066 10.414153 1.545752 13 C 4.664692 3.411214 4.380823 11.812134 1.533402 14 C 3.019104 5.375734 7.006756 10.087145 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552637 16 C 5.515481 4.292295 4.646099 12.912492 2.575000 17 C 5.490906 3.698250 4.703209 12.204540 2.546234 18 C 1.376119 5.980600 7.747659 6.861637 4.431535 19 C 6.845334 5.212914 5.189187 14.208950 3.864438 20 C 6.825958 4.722364 5.238296 13.557956 3.841314 21 C 6.045953 2.196891 1.322757 12.266128 3.592383 22 C 2.313537 6.461596 7.933200 7.770891 4.805643 23 C 7.387940 5.367776 5.444545 14.479841 4.329657 24 C 2.451807 6.695916 8.596764 5.392259 5.540079 25 C 6.392535 1.322913 1.352326 11.723804 4.116078 26 C 3.740691 7.870489 9.662138 4.830556 6.826812 27 C 2.826851 6.505960 8.586395 4.832317 5.600758 28 C 4.874536 8.729464 10.589153 3.508878 7.925214 29 C 4.211456 7.517020 9.613774 3.510406 6.892688 30 C 5.067721 8.575656 10.571327 2.591161 7.958752 31 C 6.462399 9.707556 11.709343 1.162439 9.276193 32 H 3.327737 4.961399 6.080314 10.932576 2.142769 33 H 2.954659 2.728084 4.164349 9.436937 2.158644 34 H 4.049794 3.300329 3.916926 11.093603 2.193285 35 H 2.785942 5.282414 7.155230 9.300051 2.825145 36 H 4.056498 5.498395 6.956219 11.049916 2.763662 37 H 3.254017 6.380949 7.966988 10.131358 3.498595 38 H 3.777756 1.925354 4.054117 9.700629 1.932045 39 H 5.262235 3.551823 4.948268 11.501522 2.706502 40 H 7.577886 6.046857 5.739962 15.048893 4.727424 41 H 7.568122 5.301549 5.829047 13.968106 4.711478 42 H 6.396387 3.225999 2.151504 12.873594 4.000540 43 H 3.357286 7.318641 8.674082 7.742363 5.824543 44 H 7.097014 2.102349 2.148838 11.886340 4.950529 45 H 4.104014 8.277790 9.912151 5.632104 7.118156 46 H 2.444926 5.767902 7.928341 5.652853 4.819282 47 H 5.841529 9.676558 11.460783 3.490060 8.904352 48 H 4.841163 7.659361 9.816042 3.492967 7.220724 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485100 0.000000 16 C 3.157559 3.097309 1.394914 3.824094 4.485285 17 C 3.565949 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438511 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842502 5.822606 20 C 4.739936 4.802972 2.440806 4.679234 6.165203 21 C 4.893587 2.531437 3.603644 6.108203 5.427313 22 C 3.911266 4.569726 6.185963 4.754913 2.436670 23 C 5.068175 5.084809 2.796361 5.178939 6.523634 24 C 4.935945 5.559457 7.037315 5.324589 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165645 6.695192 8.331532 6.599621 4.727128 27 C 5.214505 5.811737 7.050163 5.366745 4.117581 28 C 7.356295 7.822915 9.434298 7.673182 5.973910 29 C 6.576290 7.078807 8.319429 6.637651 5.502616 30 C 7.537835 7.995428 9.434197 7.694608 6.303147 31 C 8.912041 9.317561 10.733017 9.000060 7.713592 32 H 1.094573 2.816026 2.629859 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144956 2.576370 34 H 2.760916 1.090029 2.831259 4.230335 3.115540 35 H 2.163581 4.177924 3.541193 1.090941 2.740126 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743808 39 H 3.754065 3.871601 2.129349 3.632915 4.938597 40 H 5.147720 5.083965 3.426217 5.620468 6.463348 41 H 5.623713 5.711581 3.426257 5.385126 7.023323 42 H 5.082386 2.871509 3.911008 6.383689 5.610269 43 H 4.945876 5.446548 7.187401 5.796312 3.496818 44 H 6.481443 4.456799 5.009819 7.273569 6.979413 45 H 6.352647 6.870020 8.599411 6.907741 4.857677 46 H 4.559830 5.213302 6.203687 4.604366 3.708127 47 H 8.296549 8.725045 10.418677 8.649068 6.871381 48 H 7.039589 7.512601 8.569131 6.966237 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810996 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731625 4.287547 6.816634 4.489368 4.968105 22 C 6.652309 7.287900 1.372822 8.004557 8.553538 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909686 7.790309 1.469619 9.260203 9.158667 25 C 4.868460 4.321521 7.245387 5.534889 5.046609 26 C 9.121544 9.147842 2.509726 10.486510 10.512988 27 C 8.108498 7.569873 2.479904 9.408998 8.940797 28 C 10.316319 10.141113 3.778347 11.673629 11.519063 29 C 9.428786 8.737535 3.759335 10.712058 10.097859 30 C 10.459658 9.962886 4.270505 11.781727 11.336338 31 C 11.804698 11.180051 5.699206 13.112180 12.543592 32 H 2.737069 3.848254 4.306414 3.965327 4.814164 33 H 4.134940 4.488026 3.615746 5.466169 5.743748 34 H 2.891696 4.127452 4.771059 4.169370 5.121764 35 H 4.557343 3.838202 4.084241 5.576595 4.990198 36 H 3.362625 2.994981 5.340597 4.143305 3.838146 37 H 4.538615 4.624577 4.295110 5.499222 5.569499 38 H 4.017312 2.902304 4.920626 5.072544 4.221580 39 H 3.350989 1.084197 6.601646 3.866640 2.149059 40 H 2.152548 3.865870 8.646625 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399809 1.084098 42 H 3.659540 4.779509 7.089193 4.344954 5.339364 43 H 7.570613 8.327174 2.219003 8.912170 9.579552 44 H 5.755361 4.870745 7.951395 6.316569 5.500902 45 H 9.244945 9.539862 2.743336 10.612684 10.879387 46 H 7.344946 6.609489 2.665950 8.600247 7.968657 47 H 11.248128 11.171497 4.654609 12.614365 12.548303 48 H 9.768595 8.819927 4.627223 10.996826 10.146691 21 22 23 24 25 21 C 0.000000 22 C 6.865379 0.000000 23 C 5.034207 8.842613 0.000000 24 C 7.809779 2.537811 9.794826 0.000000 25 C 2.087964 7.656289 5.589222 7.938360 0.000000 26 C 8.860974 3.027165 11.096149 1.402481 9.063294 27 C 7.964228 3.773351 9.752127 1.402074 7.737765 28 C 9.897164 4.409800 12.199401 2.423938 9.886083 29 C 9.100148 4.955238 10.985592 2.424430 8.681776 30 C 10.010141 5.216334 12.154660 2.801100 9.716593 31 C 11.236147 6.621421 13.424527 4.229821 10.792521 32 H 4.930143 4.212457 4.835373 5.685514 6.023398 33 H 3.204906 3.814902 6.126655 4.638959 3.869540 34 H 2.645420 4.587729 5.111641 6.034189 4.133730 35 H 6.388390 4.860811 5.730779 4.884351 6.510184 36 H 6.128437 5.779454 4.318533 6.387743 6.558243 37 H 6.990519 4.636661 5.932658 5.352257 7.578215 38 H 3.678115 5.655555 5.122436 5.609574 3.143103 39 H 4.679326 7.269668 3.373134 7.411560 4.271889 40 H 4.997362 8.505798 2.161842 9.976026 6.280267 41 H 5.756652 9.426393 2.144062 9.831600 5.516546 42 H 1.081221 6.931545 5.128246 8.198149 3.147717 43 H 7.601015 1.080641 9.813835 2.947279 8.460982 44 H 3.133524 8.476912 6.176837 8.503703 1.081383 45 H 9.019551 2.730976 11.340582 2.164020 9.448756 46 H 7.351783 4.035937 8.845528 2.145650 7.018428 47 H 10.754792 5.070998 13.190501 3.407457 10.803994 48 H 9.421986 5.897057 11.138252 3.408125 8.776307 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136429 8.072410 7.514961 8.387776 33 H 5.721153 4.944205 6.821113 6.181776 7.024330 34 H 7.062273 6.492057 8.281297 7.799361 8.611946 35 H 6.220035 4.672102 7.159054 5.857744 7.008479 36 H 7.680651 6.352823 8.737933 7.591624 8.703930 37 H 6.509307 5.543304 7.605423 6.793184 7.733988 38 H 6.934325 5.261403 7.787774 6.336980 7.532055 39 H 8.798639 7.011782 9.683941 8.086948 9.371946 40 H 11.143499 10.233289 12.379587 11.563775 12.577499 41 H 11.211141 9.483307 12.144319 10.562405 11.853842 42 H 9.180974 8.513986 10.297813 9.706054 10.541641 43 H 2.920385 4.319168 4.255577 5.319335 5.297538 44 H 9.627786 8.152967 10.338853 8.975383 10.043396 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341335 3.261742 0.000000 34 H 9.973382 2.603376 1.780094 0.000000 35 H 8.249918 3.058834 4.249794 4.735873 0.000000 36 H 9.982303 2.499366 4.712259 4.526213 1.776515 37 H 9.042496 2.476771 4.853560 4.871832 1.774490 38 H 8.699072 4.031753 2.587880 3.459652 3.476231 39 H 10.520371 4.305862 4.524069 4.585744 3.527385 40 H 13.934704 4.492638 6.144181 4.649092 6.449373 41 H 12.998066 5.792904 6.597534 6.122848 5.550072 42 H 11.814075 4.889320 3.590348 2.545345 6.820984 43 H 6.631973 5.145994 4.654051 5.368065 5.917951 44 H 11.022295 6.955346 4.763075 5.185874 7.106255 45 H 4.580463 6.837740 5.915716 7.074732 6.688140 46 H 4.597401 5.567254 4.465479 5.991532 3.809945 47 H 2.673270 8.950975 7.705417 9.117847 8.180190 48 H 2.674341 8.044102 6.678987 8.328889 6.072679 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977422 4.811925 0.000000 39 H 3.143797 4.689566 2.417420 0.000000 40 H 4.950458 6.148079 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772282 2.500857 4.298288 42 H 6.392280 7.163624 4.507816 5.346321 4.632106 43 H 6.816168 5.599044 6.648976 8.330256 9.345333 44 H 7.241572 8.324758 3.667312 4.655988 7.096520 45 H 7.994188 6.725712 7.455419 9.302786 11.180646 46 H 5.517977 4.926168 4.358814 5.995193 9.476978 47 H 9.725445 8.521571 8.815305 10.740897 13.282389 48 H 7.835165 7.203304 6.429932 8.063316 11.906440 41 42 43 44 45 41 H 0.000000 42 H 6.217323 0.000000 43 H 10.471576 7.594987 0.000000 44 H 5.780934 4.164694 9.283705 0.000000 45 H 11.649245 9.216813 2.258564 10.095857 0.000000 46 H 8.464602 7.965509 4.788844 7.408642 4.295500 47 H 13.195288 11.108176 4.705748 11.263804 2.454264 48 H 10.506709 10.117322 6.341164 8.950947 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317358905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3125 1661. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2423 762. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000515 -0.000002281 -0.000001552 2 9 0.000000413 -0.000001743 -0.000000232 3 9 -0.000000092 0.000001006 0.000000286 4 8 -0.000000254 0.000001146 0.000000522 5 7 -0.000000081 -0.000000727 0.000002367 6 7 0.000000130 -0.000000118 -0.000001143 7 7 -0.000000053 0.000000272 0.000002740 8 7 -0.000000030 -0.000000914 0.000004174 9 7 -0.000000265 0.000001856 -0.000000518 10 6 -0.000000024 0.000000043 0.000000059 11 6 0.000000054 -0.000000235 -0.000001213 12 6 0.000000110 -0.000001017 0.000001061 13 6 0.000000018 0.000000319 0.000000284 14 6 -0.000000011 0.000000808 -0.000002050 15 6 0.000000212 -0.000000889 -0.000001297 16 6 -0.000000027 -0.000000625 -0.000000268 17 6 -0.000000296 0.000001434 0.000000441 18 6 0.000000170 -0.000000847 -0.000001340 19 6 0.000000129 -0.000000387 -0.000000050 20 6 -0.000000348 0.000001677 0.000000501 21 6 0.000000074 -0.000001380 0.000003061 22 6 0.000000455 -0.000002101 -0.000001459 23 6 -0.000000234 0.000000722 0.000000201 24 6 0.000000103 -0.000000279 -0.000001127 25 6 -0.000000234 0.000000215 0.000003804 26 6 0.000000144 -0.000000965 -0.000001271 27 6 -0.000000148 0.000000862 -0.000000610 28 6 0.000000241 -0.000000350 -0.000001162 29 6 -0.000000257 0.000001466 -0.000000601 30 6 -0.000000156 0.000000797 -0.000000765 31 6 -0.000000219 0.000001417 -0.000000576 32 1 0.000000192 -0.000001008 -0.000001493 33 1 0.000000142 -0.000001087 0.000001063 34 1 0.000000327 -0.000001869 0.000000747 35 1 -0.000000202 0.000001507 -0.000001784 36 1 -0.000000119 0.000001143 -0.000002054 37 1 0.000000046 0.000000520 -0.000002994 38 1 -0.000000254 0.000001101 0.000001372 39 1 -0.000000430 0.000002152 0.000000595 40 1 0.000000209 -0.000001121 -0.000000273 41 1 -0.000000498 0.000002594 0.000000669 42 1 0.000000326 -0.000002267 0.000002656 43 1 0.000000578 -0.000002791 -0.000001623 44 1 -0.000000347 0.000000878 0.000004575 45 1 0.000000411 -0.000001842 -0.000001632 46 1 -0.000000240 0.000001385 -0.000000513 47 1 0.000000224 -0.000000865 -0.000001353 48 1 -0.000000404 0.000002388 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004575 RMS 0.000001253 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 0.000000036 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 65 DE= -3.14D-11 DEPred=-3.21D-11 R= 9.78D-01 Trust test= 9.78D-01 RLast= 8.44D-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 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00059 0.00161 0.00293 0.00367 0.00563 Eigenvalues --- 0.00570 0.00974 0.01238 0.01498 0.01583 Eigenvalues --- 0.01820 0.01927 0.01985 0.02070 0.02082 Eigenvalues --- 0.02136 0.02145 0.02167 0.02177 0.02194 Eigenvalues --- 0.02197 0.02210 0.02212 0.02238 0.02250 Eigenvalues --- 0.02261 0.02273 0.02282 0.02296 0.02470 Eigenvalues --- 0.02520 0.02570 0.02841 0.02906 0.03876 Eigenvalues --- 0.04908 0.04944 0.05507 0.05618 0.05667 Eigenvalues --- 0.05741 0.05843 0.06407 0.06576 0.06841 Eigenvalues --- 0.07547 0.08173 0.08496 0.09375 0.12489 Eigenvalues --- 0.14468 0.14596 0.15838 0.15975 0.16001 Eigenvalues --- 0.16003 0.16006 0.16008 0.16013 0.16022 Eigenvalues --- 0.16048 0.16073 0.16194 0.16904 0.17338 Eigenvalues --- 0.17565 0.18948 0.20207 0.21956 0.22383 Eigenvalues --- 0.22749 0.23174 0.23463 0.23920 0.24100 Eigenvalues --- 0.24423 0.24704 0.24939 0.25013 0.25080 Eigenvalues --- 0.25227 0.25799 0.25863 0.26309 0.27336 Eigenvalues --- 0.28721 0.29038 0.29899 0.30568 0.31781 Eigenvalues --- 0.32386 0.33154 0.34359 0.34450 0.34473 Eigenvalues --- 0.34506 0.34734 0.34917 0.35126 0.35292 Eigenvalues --- 0.35404 0.35416 0.35485 0.35518 0.35548 Eigenvalues --- 0.35616 0.35645 0.35847 0.36055 0.36192 Eigenvalues --- 0.36708 0.41330 0.41870 0.42559 0.42903 Eigenvalues --- 0.43126 0.44923 0.45225 0.45785 0.46470 Eigenvalues --- 0.46775 0.47064 0.47631 0.47788 0.47813 Eigenvalues --- 0.48738 0.48889 0.50266 0.50898 0.52976 Eigenvalues --- 0.53582 0.54475 0.56688 0.57748 0.61542 Eigenvalues --- 0.65947 0.66828 1.27120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.72244537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73548 0.26452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 -0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 -0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 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0.00000 0.00000 0.00464 D25 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 -0.00000 -0.00000 -0.00000 0.00836 D27 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 0.00000 0.00000 -0.00000 0.00000 3.13856 D30 -0.91556 -0.00000 -0.00000 0.00000 0.00000 -0.91556 D31 1.25025 -0.00000 -0.00000 0.00000 0.00000 1.25025 D32 -2.98394 -0.00000 -0.00000 0.00000 0.00000 -2.98393 D33 -2.98616 0.00000 -0.00000 0.00000 0.00000 -2.98615 D34 -0.82035 -0.00000 -0.00000 0.00000 0.00000 -0.82035 D35 1.22865 -0.00000 -0.00000 0.00000 0.00000 1.22866 D36 1.18096 0.00000 -0.00000 0.00000 0.00000 1.18097 D37 -2.93641 0.00000 -0.00000 0.00001 0.00000 -2.93641 D38 -0.88741 0.00000 -0.00000 0.00001 0.00000 -0.88741 D39 1.16969 0.00000 0.00000 0.00000 0.00000 1.16969 D40 -0.91474 0.00000 0.00000 0.00000 0.00000 -0.91474 D41 -3.01566 0.00000 0.00000 0.00000 0.00000 -3.01566 D42 -3.06226 0.00000 0.00000 0.00000 0.00000 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3.14012 0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.836381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709274 2.571361 2 9 0 -3.564331 -1.101384 1.742721 3 9 0 -7.000656 -1.092414 -1.427742 4 8 0 -0.861641 0.273336 -1.259786 5 7 0 -2.120098 2.033934 0.719870 6 7 0 1.546555 -1.026233 0.237132 7 7 0 -1.816559 2.732718 -0.393785 8 7 0 -3.499023 3.732980 0.722373 9 7 0 8.638075 0.955689 -1.671400 10 6 0 -1.551098 -0.214863 -0.139026 11 6 0 -0.886723 -1.567966 0.262907 12 6 0 -1.421553 0.801589 1.018296 13 6 0 -3.028170 -0.455071 -0.473508 14 6 0 -0.802802 -2.519048 -0.932070 15 6 0 0.476094 -1.389258 0.874507 16 6 0 -3.962144 -0.883087 0.470039 17 6 0 -3.505827 -0.255413 -1.770190 18 6 0 2.646859 -0.972232 1.061826 19 6 0 -5.298108 -1.104225 0.181641 20 6 0 -4.838134 -0.464446 -2.111029 21 6 0 -3.125342 2.640819 1.368308 22 6 0 2.399012 -1.310568 2.369014 23 6 0 -5.713732 -0.885732 -1.123069 24 6 0 3.941207 -0.567679 0.495452 25 6 0 -2.673265 3.739746 -0.348544 26 6 0 5.121314 -0.598882 1.252635 27 6 0 4.005416 -0.137039 -0.837304 28 6 0 6.329454 -0.207859 0.701079 29 6 0 5.208899 0.255625 -1.400066 30 6 0 6.380264 0.223331 -0.632141 31 6 0 7.625033 0.627051 -1.205559 32 1 0 -1.531940 -2.012259 1.027360 33 1 0 -0.362456 1.029544 1.164172 34 1 0 -1.834803 0.404881 1.945663 35 1 0 -0.143713 -2.105448 -1.696719 36 1 0 -1.792610 -2.678742 -1.367359 37 1 0 -0.405885 -3.486456 -0.613716 38 1 0 -1.052407 1.228932 -1.322055 39 1 0 -2.797168 0.066042 -2.525143 40 1 0 -5.986650 -1.434908 0.949968 41 1 0 -5.197084 -0.306505 -3.121711 42 1 0 -3.540225 2.262350 2.292252 43 1 0 3.081811 -1.342841 3.205990 44 1 0 -2.693203 4.502181 -1.115150 45 1 0 5.103087 -0.937959 2.283162 46 1 0 3.093021 -0.114466 -1.422619 47 1 0 7.237080 -0.236603 1.294434 48 1 0 5.248643 0.588927 -2.431696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432247 0.000000 3 F 8.740791 4.675493 0.000000 4 O 4.603972 4.267252 6.291343 0.000000 5 N 5.065628 3.600313 6.181112 2.932995 0.000000 6 N 2.560129 5.328565 8.708100 3.119143 4.800209 7 N 5.924175 4.724373 6.524995 2.776758 1.349319 8 N 7.146093 4.941300 6.337891 4.780572 2.188195 9 N 9.347201 12.836919 15.774156 9.533081 11.073349 10 C 3.855033 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361181 2.389480 3.834542 12 C 3.663278 2.955943 6.379400 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417160 2.905838 14 C 3.915613 4.097599 6.379214 2.812165 5.019345 15 C 1.747908 4.142669 7.828809 3.018106 4.299113 16 C 5.222580 1.351158 3.588586 3.733996 3.458983 17 C 6.249029 3.613811 3.609941 2.744413 3.655373 18 C 2.535926 6.249735 9.964283 4.387584 5.646047 19 C 6.528527 2.333015 2.342845 4.863911 4.498610 20 C 7.393881 4.108485 2.353237 4.132970 4.652270 21 C 5.946985 3.786420 6.064073 4.199547 1.341379 22 C 1.711330 5.999789 10.139858 5.129211 5.858987 23 C 7.487969 3.588757 1.338551 4.990483 4.983481 24 C 3.976784 7.627164 11.121978 5.182231 6.599861 25 C 7.065177 5.348264 6.575771 4.016011 2.087414 26 C 4.701655 8.713962 12.424579 6.547425 7.723575 27 C 4.970653 8.055282 11.063227 4.902565 6.682801 28 C 6.075740 9.988513 13.527977 7.469163 8.741905 29 C 6.288125 9.417439 12.283779 6.072187 7.833946 30 C 6.762371 10.309696 13.468972 7.269225 8.795588 31 C 8.187135 11.699646 14.728093 8.494215 10.032655 32 H 2.769453 2.339241 6.064692 3.302164 4.100264 33 H 3.272991 3.889419 7.435484 2.587781 2.072561 34 H 3.395216 2.302453 6.348842 3.352500 2.058586 35 H 4.378019 4.953637 6.936588 2.522884 5.184639 36 H 4.785773 3.911477 5.444615 3.097263 5.164600 37 H 3.825247 4.606208 7.062937 3.842025 5.932258 38 H 5.199044 4.597063 6.386039 0.976439 2.440789 39 H 6.456632 4.490666 4.496179 2.321716 3.855014 40 H 6.931659 2.570471 2.607492 5.836679 5.199619 41 H 8.349397 5.192342 2.596162 4.753846 5.450069 42 H 5.850902 3.408412 6.088299 4.873189 2.131038 43 H 2.446997 6.809601 11.099114 6.173006 6.681561 44 H 8.000523 6.350293 7.067628 4.610712 3.128576 45 H 4.433104 8.685789 12.660777 7.042564 7.965578 46 H 4.898828 7.437319 10.140943 3.976966 6.031790 47 H 6.776345 10.845243 14.520874 8.507254 9.645841 48 H 7.111680 9.897041 12.404844 6.229650 8.143633 6 7 8 9 10 6 N 0.000000 7 N 5.083139 0.000000 8 N 6.952944 2.253224 0.000000 9 N 7.606587 10.681268 12.678826 0.000000 10 C 3.224170 2.970455 4.485742 10.370034 0.000000 11 C 2.492986 4.448788 5.927499 10.041521 1.560074 12 C 3.572229 2.424718 3.605066 10.414140 1.545752 13 C 4.664692 3.411210 4.380823 11.812132 1.533402 14 C 3.019107 5.375732 7.006757 10.087148 2.549144 15 C 1.297660 4.884210 6.485524 8.865571 2.552638 16 C 5.515478 4.292291 4.646098 12.912489 2.575000 17 C 5.490908 3.698248 4.703211 12.204543 2.546233 18 C 1.376119 5.980598 7.747652 6.861638 4.431534 19 C 6.845332 5.212910 5.189186 14.208948 3.864437 20 C 6.825959 4.722362 5.238299 13.557960 3.841314 21 C 6.045945 2.196891 1.322757 12.266110 3.592383 22 C 2.313537 6.461599 7.933197 7.770892 4.805643 23 C 7.387940 5.367773 5.444547 14.479843 4.329657 24 C 2.451807 6.695911 8.596754 5.392259 5.540077 25 C 6.392531 1.322913 1.352326 11.723793 4.116077 26 C 3.740692 7.870473 9.662113 4.830556 6.826806 27 C 2.826850 6.505967 8.586398 4.832318 5.600759 28 C 4.874537 8.729447 10.589127 3.508879 7.925208 29 C 4.211454 7.517024 9.613774 3.510407 6.892688 30 C 5.067721 8.575649 10.571313 2.591161 7.958749 31 C 6.462399 9.707547 11.709327 1.162439 9.276190 32 H 3.327738 4.961398 6.080313 10.932577 2.142769 33 H 2.954649 2.728085 4.164349 9.436921 2.158644 34 H 4.049784 3.300329 3.916926 11.093588 2.193285 35 H 2.785945 5.282413 7.155232 9.300054 2.825146 36 H 4.056501 5.498392 6.956221 11.049919 2.763663 37 H 3.254022 6.380948 7.966988 10.131365 3.498595 38 H 3.777756 1.925353 4.054118 9.700626 1.932044 39 H 5.262239 3.551822 4.948272 11.501527 2.706502 40 H 7.577884 6.046853 5.739961 15.048890 4.727424 41 H 7.568124 5.301548 5.829051 13.968112 4.711478 42 H 6.396377 3.225999 2.151505 12.873573 4.000540 43 H 3.357286 7.318647 8.674081 7.742366 5.824544 44 H 7.097012 2.102349 2.148838 11.886331 4.950527 45 H 4.104017 8.277767 9.912115 5.632104 7.118149 46 H 2.444923 5.767922 7.928359 5.652853 4.819287 47 H 5.841531 9.676535 11.460748 3.490060 8.904345 48 H 4.841161 7.659373 9.816052 3.492967 7.220726 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523219 2.527032 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157558 3.097308 1.394914 3.824097 4.485282 17 C 3.565947 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438504 5.901751 4.274157 2.218382 19 C 4.436437 4.399977 2.450151 4.842505 5.822604 20 C 4.739934 4.802972 2.440806 4.679235 6.165202 21 C 4.893587 2.531436 3.603646 6.108204 5.427311 22 C 3.911266 4.569723 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935946 5.559447 7.037314 5.324592 3.581297 25 C 5.633597 3.473874 4.211659 6.558326 6.141742 26 C 6.165647 6.695174 8.331528 6.599631 4.727129 27 C 5.214503 5.811735 7.050165 5.366741 4.117580 28 C 7.356297 7.822897 9.434294 7.673190 5.973911 29 C 6.576289 7.078803 8.319430 6.637649 5.502615 30 C 7.537836 7.995416 9.434195 7.694611 6.303147 31 C 8.912042 9.317549 10.733016 9.000064 7.713593 32 H 1.094573 2.816027 2.629856 2.151242 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541197 1.090941 2.740126 36 H 2.170765 4.235769 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093056 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743811 39 H 3.754065 3.871602 2.129349 3.632915 4.938599 40 H 5.147719 5.083964 3.426217 5.620472 6.463345 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082384 2.871508 3.911011 6.383691 5.610264 43 H 4.945875 5.446547 7.187400 5.796311 3.496817 44 H 6.481442 4.456799 5.009816 7.273568 6.979414 45 H 6.352651 6.869996 8.599405 6.907756 4.857680 46 H 4.559827 5.213310 6.203693 4.604355 3.708124 47 H 8.296551 8.725023 10.418672 8.649080 6.871382 48 H 7.039587 7.512602 8.569135 6.966231 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810997 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287551 6.816625 4.489370 4.968110 22 C 6.652305 7.287900 1.372822 8.004551 8.553537 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790311 1.469619 9.260200 9.158670 25 C 4.868457 4.321520 7.245385 5.534886 5.046608 26 C 9.121537 9.147841 2.509727 10.486504 10.512988 27 C 8.108498 7.569878 2.479903 9.408999 8.940803 28 C 10.316312 10.141113 3.778348 11.673624 11.519063 29 C 9.428785 8.737540 3.759335 10.712058 10.097864 30 C 10.459654 9.962889 4.270505 11.781724 11.336341 31 C 11.804695 11.180053 5.699207 13.112178 12.543596 32 H 2.737065 3.848249 4.306415 3.965323 4.814159 33 H 4.134940 4.488026 3.615738 5.466169 5.743748 34 H 2.891696 4.127454 4.771048 4.169372 5.121765 35 H 4.557347 3.838207 4.084243 5.576600 4.990203 36 H 3.362631 2.994981 5.340599 4.143310 3.838147 37 H 4.538616 4.624577 4.295114 5.499224 5.569500 38 H 4.017312 2.902305 4.920628 5.072544 4.221581 39 H 3.350989 1.084197 6.601650 3.866640 2.149058 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399808 1.084098 42 H 3.659542 4.779514 7.089181 4.344958 5.339370 43 H 7.570608 8.327175 2.219003 8.912164 9.579551 44 H 5.755357 4.870742 7.951395 6.316564 5.500899 45 H 9.244936 9.539860 2.743337 10.612676 10.879385 46 H 7.344949 6.609498 2.665949 8.600251 7.968665 47 H 11.248119 11.171496 4.654610 12.614358 12.548303 48 H 9.768596 8.819934 4.627223 10.996829 10.146699 21 22 23 24 25 21 C 0.000000 22 C 6.865374 0.000000 23 C 5.034211 8.842610 0.000000 24 C 7.809766 2.537811 9.794826 0.000000 25 C 2.087964 7.656291 5.589220 7.938354 0.000000 26 C 8.860947 3.027165 11.096147 1.402481 9.063274 27 C 7.964228 3.773352 9.752130 1.402074 7.737773 28 C 9.897137 4.409801 12.199400 2.423938 9.886063 29 C 9.100144 4.955239 10.985595 2.424430 8.681780 30 C 10.010125 5.216335 12.154661 2.801100 9.716583 31 C 11.236130 6.621422 13.424529 4.229822 10.792511 32 H 4.930143 4.212457 4.835368 5.685515 6.023396 33 H 3.204905 3.814902 6.126655 4.638947 3.869540 34 H 2.645420 4.587721 5.111642 6.034176 4.133731 35 H 6.388391 4.860810 5.730784 4.884354 6.510184 36 H 6.128440 5.779454 4.318537 6.387746 6.558242 37 H 6.990520 4.636660 5.932659 5.352263 7.578214 38 H 3.678116 5.655559 5.122436 5.609574 3.143103 39 H 4.679330 7.269671 3.373134 7.411565 4.271889 40 H 4.997363 8.505791 2.161842 9.976022 6.280263 41 H 5.756657 9.426394 2.144062 9.831604 5.516546 42 H 1.081221 6.931535 5.128252 8.198133 3.147717 43 H 7.601011 1.080640 9.813831 2.947279 8.460987 44 H 3.133525 8.476916 6.176833 8.503699 1.081383 45 H 9.019516 2.730976 11.340578 2.164020 9.448728 46 H 7.351796 4.035937 8.845534 2.145650 7.018450 47 H 10.754758 5.070998 13.190497 3.407457 10.803965 48 H 9.421991 5.897058 11.138258 3.408126 8.776321 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451707 2.452243 1.428722 32 H 6.805452 6.136428 8.072412 7.514960 8.387776 33 H 5.721131 4.944202 6.821091 6.181770 7.024315 34 H 7.062252 6.492052 8.281276 7.799354 8.611932 35 H 6.220044 4.672098 7.159062 5.857741 7.008482 36 H 7.680660 6.352820 8.737942 7.591621 8.703933 37 H 6.509322 5.543299 7.605437 6.793182 7.733995 38 H 6.934318 5.261410 7.787767 6.336984 7.532053 39 H 8.798642 7.011790 9.683943 8.086956 9.371951 40 H 11.143492 10.233288 12.379580 11.563775 12.577496 41 H 11.211144 9.483314 12.144321 10.562412 11.853847 42 H 9.180944 8.513982 10.297783 9.706047 10.541622 43 H 2.920384 4.319170 4.255578 5.319338 5.297541 44 H 9.627768 8.152978 10.338834 8.975390 10.043389 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341320 3.261745 0.000000 34 H 9.973368 2.603377 1.780094 0.000000 35 H 8.249922 3.058834 4.249791 4.735872 0.000000 36 H 9.982307 2.499366 4.712258 4.526216 1.776515 37 H 9.042503 2.476770 4.853559 4.871831 1.774490 38 H 8.699069 4.031752 2.587879 3.459651 3.476231 39 H 10.520376 4.305858 4.524069 4.585746 3.527389 40 H 13.934701 4.492634 6.144181 4.649093 6.449378 41 H 12.998072 5.792898 6.597534 6.122850 5.550077 42 H 11.814055 4.889319 3.590347 2.545344 6.820985 43 H 6.631976 5.145994 4.654053 5.368058 5.917950 44 H 11.022286 6.955344 4.763076 5.185874 7.106255 45 H 4.580463 6.837745 5.915689 7.074705 6.688154 46 H 4.597401 5.567251 4.465487 5.991535 3.809932 47 H 2.673269 8.950978 7.705391 9.117821 8.180201 48 H 2.674341 8.044100 6.678986 8.328887 6.072672 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417421 0.000000 40 H 4.950465 6.148081 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392285 7.163624 4.507817 5.346326 4.632109 43 H 6.816167 5.599041 6.648983 8.330260 9.345325 44 H 7.241569 8.324757 3.667312 4.655987 7.096515 45 H 7.994202 6.725735 7.455409 9.302787 11.180637 46 H 5.517966 4.926152 4.358830 5.995204 9.476980 47 H 9.725456 8.521590 8.815294 10.740899 13.282380 48 H 7.835159 7.203296 6.429941 8.063325 11.906442 41 42 43 44 45 41 H 0.000000 42 H 6.217330 0.000000 43 H 10.471576 7.594977 0.000000 44 H 5.780931 4.164695 9.283712 0.000000 45 H 11.649246 9.216773 2.258561 10.095830 0.000000 46 H 8.464611 7.965518 4.788846 7.408667 4.295500 47 H 13.195290 11.108137 4.705748 11.263777 2.454264 48 H 10.506718 10.117324 6.341166 8.950964 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320237871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3034 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3367 2816. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000465 -0.000002325 -0.000001651 2 9 0.000000278 -0.000001768 -0.000000335 3 9 -0.000000209 0.000000965 0.000000235 4 8 -0.000000191 0.000001035 0.000000402 5 7 0.000000083 -0.000000795 0.000002290 6 7 0.000000074 -0.000000199 -0.000001193 7 7 -0.000000164 0.000000221 0.000002898 8 7 -0.000000111 -0.000000745 0.000004062 9 7 -0.000000280 0.000001887 -0.000000473 10 6 0.000000012 0.000000043 0.000000210 11 6 0.000000107 -0.000000336 -0.000001150 12 6 0.000000177 -0.000000976 0.000001072 13 6 -0.000000126 0.000000277 0.000000028 14 6 -0.000000053 0.000000751 -0.000002119 15 6 0.000000177 -0.000000732 -0.000001130 16 6 0.000000100 -0.000000589 -0.000000014 17 6 -0.000000254 0.000001427 0.000000458 18 6 0.000000169 -0.000000911 -0.000001193 19 6 0.000000138 -0.000000423 0.000000041 20 6 -0.000000331 0.000001704 0.000000453 21 6 0.000000152 -0.000001404 0.000002870 22 6 0.000000425 -0.000002056 -0.000001438 23 6 -0.000000143 0.000000796 0.000000169 24 6 0.000000146 -0.000000277 -0.000001064 25 6 -0.000000244 0.000000169 0.000003991 26 6 0.000000380 -0.000000937 -0.000001274 27 6 -0.000000100 0.000000989 -0.000000899 28 6 0.000000089 -0.000000380 -0.000001221 29 6 -0.000000125 0.000001469 -0.000000460 30 6 -0.000000012 0.000000881 -0.000000823 31 6 -0.000000537 0.000001258 -0.000000529 32 1 0.000000313 -0.000000997 -0.000001496 33 1 0.000000138 -0.000001096 0.000001085 34 1 0.000000304 -0.000001841 0.000000725 35 1 -0.000000186 0.000001519 -0.000001815 36 1 -0.000000089 0.000001160 -0.000002029 37 1 0.000000028 0.000000539 -0.000003014 38 1 -0.000000292 0.000001166 0.000001349 39 1 -0.000000409 0.000002154 0.000000614 40 1 0.000000209 -0.000001140 -0.000000213 41 1 -0.000000518 0.000002593 0.000000644 42 1 0.000000268 -0.000002201 0.000002700 43 1 0.000000604 -0.000002785 -0.000001659 44 1 -0.000000377 0.000000890 0.000004609 45 1 0.000000409 -0.000001896 -0.000001613 46 1 -0.000000229 0.000001413 -0.000000532 47 1 0.000000199 -0.000000913 -0.000001319 48 1 -0.000000466 0.000002413 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004609 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000038 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 66 DE= 1.62D-10 DEPred=-4.84D-12 R=-3.35D+01 Trust test=-3.35D+01 RLast= 5.21D-05 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 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00088 0.00166 0.00287 0.00359 0.00480 Eigenvalues --- 0.00563 0.00970 0.01209 0.01477 0.01592 Eigenvalues --- 0.01820 0.01923 0.01955 0.02070 0.02082 Eigenvalues --- 0.02135 0.02142 0.02152 0.02175 0.02195 Eigenvalues --- 0.02195 0.02207 0.02212 0.02236 0.02247 Eigenvalues --- 0.02260 0.02270 0.02278 0.02299 0.02459 Eigenvalues --- 0.02517 0.02570 0.02850 0.02921 0.03858 Eigenvalues --- 0.04765 0.04938 0.05493 0.05607 0.05668 Eigenvalues --- 0.05728 0.05831 0.06361 0.06584 0.06801 Eigenvalues --- 0.07396 0.08075 0.08472 0.09335 0.11997 Eigenvalues --- 0.13689 0.14484 0.15838 0.15977 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16012 0.16024 Eigenvalues --- 0.16046 0.16077 0.16137 0.16885 0.17344 Eigenvalues --- 0.17516 0.18854 0.20079 0.21950 0.22389 Eigenvalues --- 0.22715 0.23113 0.23483 0.23771 0.24131 Eigenvalues --- 0.24463 0.24722 0.24945 0.25017 0.25064 Eigenvalues --- 0.25278 0.25770 0.25853 0.26354 0.27360 Eigenvalues --- 0.28631 0.29062 0.29903 0.30604 0.31604 Eigenvalues --- 0.32288 0.33017 0.34327 0.34442 0.34463 Eigenvalues --- 0.34527 0.34735 0.34807 0.35062 0.35183 Eigenvalues --- 0.35402 0.35416 0.35469 0.35518 0.35547 Eigenvalues --- 0.35616 0.35651 0.35846 0.36026 0.36171 Eigenvalues --- 0.36690 0.41449 0.42086 0.42499 0.42854 Eigenvalues --- 0.42973 0.44854 0.45194 0.45772 0.46458 Eigenvalues --- 0.46767 0.47091 0.47572 0.47742 0.47839 Eigenvalues --- 0.48716 0.48925 0.50291 0.50887 0.52549 Eigenvalues --- 0.53607 0.54484 0.56486 0.57850 0.61508 Eigenvalues --- 0.65824 0.66994 1.26739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.89900239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49128 0.50872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 0.00000 -0.00000 2.55553 R15 2.19669 0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 R36 2.61863 0.00000 -0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 -0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 0.00000 -0.00000 1.95649 A7 1.79293 0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 -0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 0.00000 -0.00000 0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 -0.00000 0.00000 -0.00000 1.94056 A16 1.96870 0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 -0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 -0.00000 0.00000 0.00000 2.14776 A28 2.10566 -0.00000 -0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 -0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 0.00000 -0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 0.00000 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1.92752 A55 2.14395 -0.00000 0.00000 -0.00000 0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 -0.00000 0.00000 0.00000 1.92226 A58 2.10757 0.00000 0.00000 -0.00000 0.00000 2.10757 A59 2.25335 -0.00000 -0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 -0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 -0.00000 0.00000 2.12863 A63 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 -0.00000 -0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 -0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 -0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.298526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709248 2.571370 2 9 0 -3.564338 -1.101391 1.742717 3 9 0 -7.000648 -1.092427 -1.427761 4 8 0 -0.861639 0.273346 -1.259776 5 7 0 -2.120111 2.033936 0.719878 6 7 0 1.546558 -1.026230 0.237134 7 7 0 -1.816567 2.732725 -0.393772 8 7 0 -3.499046 3.732974 0.722375 9 7 0 8.638082 0.955659 -1.671415 10 6 0 -1.551099 -0.214857 -0.139019 11 6 0 -0.886720 -1.567959 0.262914 12 6 0 -1.421563 0.801593 1.018305 13 6 0 -3.028169 -0.455070 -0.473508 14 6 0 -0.802797 -2.519040 -0.932063 15 6 0 0.476096 -1.389247 0.874513 16 6 0 -3.962145 -0.883091 0.470033 17 6 0 -3.505820 -0.255410 -1.770192 18 6 0 2.646862 -0.972223 1.061827 19 6 0 -5.298107 -1.104235 0.181629 20 6 0 -4.838126 -0.464448 -2.111037 21 6 0 -3.125364 2.640813 1.368310 22 6 0 2.399015 -1.310546 2.369019 23 6 0 -5.713726 -0.885740 -1.123082 24 6 0 3.941211 -0.567678 0.495449 25 6 0 -2.673279 3.739749 -0.348534 26 6 0 5.121321 -0.598892 1.252628 27 6 0 4.005419 -0.137035 -0.837306 28 6 0 6.329461 -0.207877 0.701069 29 6 0 5.208903 0.255621 -1.400071 30 6 0 6.380270 0.223316 -0.632150 31 6 0 7.625040 0.627027 -1.205571 32 1 0 -1.531936 -2.012254 1.027367 33 1 0 -0.362468 1.029552 1.164187 34 1 0 -1.834815 0.404882 1.945670 35 1 0 -0.143711 -2.105437 -1.696713 36 1 0 -1.792605 -2.678738 -1.367351 37 1 0 -0.405875 -3.486447 -0.613710 38 1 0 -1.052408 1.228942 -1.322045 39 1 0 -2.797160 0.066049 -2.525141 40 1 0 -5.986651 -1.434922 0.949953 41 1 0 -5.197072 -0.306505 -3.121720 42 1 0 -3.540253 2.262339 2.292250 43 1 0 3.081814 -1.342811 3.205995 44 1 0 -2.693215 4.502185 -1.115139 45 1 0 5.103095 -0.937973 2.283154 46 1 0 3.093022 -0.114455 -1.422617 47 1 0 7.237090 -0.236630 1.294421 48 1 0 5.248645 0.588924 -2.431701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432254 0.000000 3 F 8.740796 4.675493 0.000000 4 O 4.603963 4.267253 6.291342 0.000000 5 N 5.065619 3.600315 6.181112 2.932995 0.000000 6 N 2.560129 5.328573 8.708099 3.119143 4.800221 7 N 5.924163 4.724376 6.524999 2.776759 1.349319 8 N 7.146085 4.941300 6.337886 4.780572 2.188195 9 N 9.347200 12.836932 15.774153 9.533085 11.073378 10 C 3.855029 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663270 2.955944 6.379400 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417159 2.905838 14 C 3.915618 4.097595 6.379209 2.812167 5.019345 15 C 1.747908 4.142674 7.828811 3.018102 4.299114 16 C 5.222583 1.351158 3.588586 3.733996 3.458983 17 C 6.249028 3.613811 3.609941 2.744413 3.655372 18 C 2.535927 6.249744 9.964284 4.387581 5.646057 19 C 6.528533 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652269 21 C 5.946979 3.786418 6.064067 4.199546 1.341379 22 C 1.711330 5.999799 10.139861 5.129204 5.858987 23 C 7.487973 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627174 11.121977 5.182230 6.599878 25 C 7.065166 5.348266 6.575772 4.016011 2.087414 26 C 4.701655 8.713975 12.424580 6.547426 7.723597 27 C 4.970654 8.055291 11.063224 4.902565 6.682818 28 C 6.075740 9.988527 13.527977 7.469164 8.741931 29 C 6.288125 9.417449 12.283775 6.072189 7.833967 30 C 6.762371 10.309708 13.468970 7.269228 8.795613 31 C 8.187135 11.699659 14.728090 8.494219 10.032682 32 H 2.769454 2.339242 6.064697 3.302164 4.100263 33 H 3.272979 3.889420 7.435484 2.587782 2.072560 34 H 3.395212 2.302455 6.348843 3.352500 2.058586 35 H 4.378023 4.953633 6.936578 2.522884 5.184639 36 H 4.785777 3.911469 5.444608 3.097268 5.164600 37 H 3.825256 4.606205 7.062934 3.842026 5.932259 38 H 5.199034 4.597064 6.386038 0.976439 2.440790 39 H 6.456629 4.490666 4.496179 2.321715 3.855013 40 H 6.931666 2.570470 2.607492 5.836679 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450068 42 H 5.850899 3.408408 6.088290 4.873187 2.131038 43 H 2.446998 6.809611 11.099119 6.172997 6.681559 44 H 8.000512 6.350296 7.067630 4.610713 3.128576 45 H 4.433103 8.685803 12.660780 7.042563 7.965600 46 H 4.898829 7.437326 10.140938 3.976965 6.031801 47 H 6.776344 10.845258 14.520876 8.507256 9.645868 48 H 7.111680 9.897050 12.404839 6.229652 8.143652 6 7 8 9 10 6 N 0.000000 7 N 5.083148 0.000000 8 N 6.952956 2.253224 0.000000 9 N 7.606587 10.681294 12.678864 0.000000 10 C 3.224174 2.970457 4.485741 10.370042 0.000000 11 C 2.492986 4.448789 5.927498 10.041521 1.560074 12 C 3.572241 2.424718 3.605066 10.414163 1.545752 13 C 4.664693 3.411213 4.380820 11.812136 1.533402 14 C 3.019102 5.375735 7.006755 10.087139 2.549144 15 C 1.297660 4.884209 6.485526 8.865571 2.552637 16 C 5.515482 4.292294 4.646095 12.912495 2.575000 17 C 5.490906 3.698250 4.703206 12.204541 2.546233 18 C 1.376119 5.980603 7.747664 6.861637 4.431536 19 C 6.845335 5.212913 5.189183 14.208952 3.864437 20 C 6.825957 4.722364 5.238293 13.557956 3.841314 21 C 6.045959 2.196891 1.322757 12.266147 3.592381 22 C 2.313537 6.461594 7.933200 7.770891 4.805642 23 C 7.387939 5.367776 5.444542 14.479842 4.329657 24 C 2.451807 6.695923 8.596774 5.392259 5.540081 25 C 6.392541 1.322913 1.352326 11.723825 4.116077 26 C 3.740692 7.870489 9.662141 4.830556 6.826811 27 C 2.826851 6.505979 8.586417 4.832317 5.600763 28 C 4.874536 8.729467 10.589160 3.508878 7.925215 29 C 4.211455 7.517042 9.613799 3.510406 6.892694 30 C 5.067721 8.575670 10.571345 2.591161 7.958756 31 C 6.462399 9.707571 11.709363 1.162439 9.276197 32 H 3.327737 4.961398 6.080311 10.932575 2.142769 33 H 2.954665 2.728083 4.164350 9.436949 2.158644 34 H 4.049798 3.300329 3.916926 11.093613 2.193285 35 H 2.785940 5.282416 7.155230 9.300045 2.825145 36 H 4.056497 5.498396 6.956217 11.049911 2.763663 37 H 3.254013 6.380950 7.966986 10.131348 3.498595 38 H 3.777759 1.925355 4.054117 9.700637 1.932045 39 H 5.262235 3.551823 4.948267 11.501522 2.706502 40 H 7.577887 6.046856 5.739958 15.048896 4.727424 41 H 7.568121 5.301550 5.829045 13.968105 4.711478 42 H 6.396392 3.225999 2.151504 12.873612 4.000538 43 H 3.357286 7.318638 8.674081 7.742365 5.824542 44 H 7.097020 2.102349 2.148838 11.886362 4.950528 45 H 4.104015 8.277783 9.912144 5.632104 7.118154 46 H 2.444925 5.767930 7.928370 5.652853 4.819291 47 H 5.841530 9.676558 11.460785 3.490059 8.904352 48 H 4.841162 7.659390 9.816076 3.492966 7.220732 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069613 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824093 4.485285 17 C 3.565948 3.638282 1.396210 3.623923 4.912810 18 C 3.671426 4.438513 5.901752 4.274154 2.218382 19 C 4.436438 4.399978 2.450151 4.842499 5.822606 20 C 4.739935 4.802972 2.440806 4.679232 6.165202 21 C 4.893586 2.531437 3.603642 6.108201 5.427314 22 C 3.911266 4.569724 6.185962 4.754914 2.436670 23 C 5.068174 5.084810 2.796362 5.178937 6.523634 24 C 4.935945 5.559463 7.037316 5.324586 3.581296 25 C 5.633597 3.473874 4.211659 6.558327 6.141742 26 C 6.165646 6.695192 8.331532 6.599622 4.727129 27 C 5.214504 5.811750 7.050167 5.366737 4.117581 28 C 7.356296 7.822918 9.434298 7.673181 5.973910 29 C 6.576290 7.078821 8.319432 6.637644 5.502616 30 C 7.537835 7.995437 9.434199 7.694603 6.303147 31 C 8.912041 9.317571 10.733020 9.000055 7.713592 32 H 1.094573 2.816026 2.629859 2.151243 2.108007 33 H 2.798964 1.093128 3.462963 4.144957 2.576371 34 H 2.760915 1.090029 2.831260 4.230335 3.115540 35 H 2.163581 4.177925 3.541192 1.090941 2.740126 36 H 2.170765 4.235768 2.696344 1.093023 3.440312 37 H 2.163395 4.699190 4.010651 1.093055 2.718626 38 H 3.219036 2.407517 2.731216 3.776475 3.743808 39 H 3.754065 3.871601 2.129349 3.632914 4.938596 40 H 5.147719 5.083965 3.426217 5.620466 6.463349 41 H 5.623713 5.711581 3.426257 5.385124 7.023322 42 H 5.082383 2.871508 3.911005 6.383686 5.610269 43 H 4.945876 5.446546 7.187400 5.796313 3.496818 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352648 6.870014 8.599409 6.907746 4.857678 46 H 4.559828 5.213321 6.203693 4.604354 3.708126 47 H 8.296549 8.725045 10.418677 8.649070 6.871381 48 H 7.039588 7.512619 8.569136 6.966226 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636049 6.810995 0.000000 19 C 1.384513 2.782517 7.994668 0.000000 20 C 2.757631 1.391010 8.145548 2.424299 0.000000 21 C 3.731622 4.287546 6.816638 4.489366 4.968103 22 C 6.652310 7.287898 1.372822 8.004557 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909688 7.790309 1.469619 9.260204 9.158667 25 C 4.868458 4.321519 7.245392 5.534887 5.046608 26 C 9.121545 9.147841 2.509727 10.486510 10.512987 27 C 8.108502 7.569875 2.479904 9.409001 8.940798 28 C 10.316320 10.141112 3.778348 11.673630 11.519061 29 C 9.428790 8.737537 3.759335 10.712061 10.097859 30 C 10.459661 9.962887 4.270505 11.781729 11.336337 31 C 11.804701 11.180051 5.699206 13.112182 12.543592 32 H 2.737069 3.848254 4.306414 3.965327 4.814164 33 H 4.134941 4.488025 3.615750 5.466169 5.743748 34 H 2.891697 4.127454 4.771062 4.169372 5.121765 35 H 4.557341 3.838200 4.084240 5.576592 4.990195 36 H 3.362623 2.994980 5.340596 4.143302 3.838144 37 H 4.538614 4.624576 4.295108 5.499221 5.569498 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601645 3.866640 2.149059 40 H 2.152548 3.865870 8.646627 1.083406 3.410365 41 H 3.841639 2.165542 8.914738 3.399808 1.084098 42 H 3.659535 4.779506 7.089198 4.344950 5.339361 43 H 7.570614 8.327173 2.219003 8.912171 9.579551 44 H 5.755359 4.870743 7.951399 6.316567 5.500900 45 H 9.244944 9.539860 2.743336 10.612684 10.879385 46 H 7.344951 6.609493 2.665950 8.600251 7.968658 47 H 11.248128 11.171496 4.654609 12.614365 12.548302 48 H 9.768600 8.819930 4.627223 10.996830 10.146692 21 22 23 24 25 21 C 0.000000 22 C 6.865379 0.000000 23 C 5.034205 8.842613 0.000000 24 C 7.809788 2.537811 9.794826 0.000000 25 C 2.087964 7.656288 5.589220 7.938369 0.000000 26 C 8.860976 3.027165 11.096149 1.402481 9.063295 27 C 7.964248 3.773351 9.752128 1.402074 7.737787 28 C 9.897170 4.409801 12.199401 2.423938 9.886089 29 C 9.100170 4.955239 10.985593 2.424430 8.681801 30 C 10.010156 5.216334 12.154660 2.801100 9.716609 31 C 11.236165 6.621422 13.424528 4.229821 10.792540 32 H 4.930140 4.212458 4.835373 5.685514 6.023396 33 H 3.204906 3.814901 6.126655 4.638966 3.869540 34 H 2.645420 4.587727 5.111643 6.034194 4.133730 35 H 6.388389 4.860811 5.730775 4.884349 6.510184 36 H 6.128435 5.779454 4.318530 6.387742 6.558243 37 H 6.990517 4.636662 5.932657 5.352252 7.578215 38 H 3.678116 5.655552 5.122436 5.609577 3.143103 39 H 4.679325 7.269666 3.373134 7.411559 4.271888 40 H 4.997359 8.505799 2.161842 9.976028 6.280264 41 H 5.756651 9.426392 2.144062 9.831599 5.516545 42 H 1.081221 6.931544 5.128243 8.198157 3.147717 43 H 7.601014 1.080641 9.813835 2.947279 8.460980 44 H 3.133524 8.476910 6.176835 8.503712 1.081383 45 H 9.019545 2.730976 11.340581 2.164020 9.448749 46 H 7.351809 4.035937 8.845530 2.145650 7.018458 47 H 10.754794 5.070998 13.190500 3.407457 10.803994 48 H 9.422015 5.897058 11.138254 3.408125 8.776341 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136428 8.072411 7.514960 8.387775 33 H 5.721153 4.944222 6.821116 6.181793 7.024341 34 H 7.062273 6.492069 8.281299 7.799374 8.611954 35 H 6.220036 4.672094 7.159054 5.857736 7.008475 36 H 7.680652 6.352817 8.737933 7.591617 8.703926 37 H 6.509308 5.543290 7.605421 6.793171 7.733980 38 H 6.934324 5.261414 7.787775 6.336991 7.532061 39 H 8.798637 7.011783 9.683939 8.086950 9.371946 40 H 11.143500 10.233292 12.379588 11.563779 12.577501 41 H 11.211140 9.483307 12.144317 10.562404 11.853840 42 H 9.180976 8.514004 10.297819 9.706074 10.541656 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627787 8.152990 10.338858 8.975409 10.043413 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341347 3.261742 0.000000 34 H 9.973391 2.603375 1.780094 0.000000 35 H 8.249913 3.058834 4.249796 4.735873 0.000000 36 H 9.982299 2.499365 4.712260 4.526213 1.776515 37 H 9.042487 2.476771 4.853561 4.871831 1.774489 38 H 8.699079 4.031753 2.587879 3.459652 3.476232 39 H 10.520371 4.305862 4.524069 4.585745 3.527384 40 H 13.934707 4.492637 6.144182 4.649094 6.449370 41 H 12.998064 5.792903 6.597534 6.122850 5.550069 42 H 11.814092 4.889316 3.590349 2.545345 6.820982 43 H 6.631974 5.145995 4.654049 5.368063 5.917952 44 H 11.022315 6.955344 4.763075 5.185874 7.106256 45 H 4.580463 6.837742 5.915710 7.074726 6.688145 46 H 4.597401 5.567252 4.465503 5.991548 3.809931 47 H 2.673269 8.950976 7.705417 9.117846 8.180192 48 H 2.674341 8.044101 6.679008 8.328905 6.072668 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977424 4.811926 0.000000 39 H 3.143798 4.689567 2.417419 0.000000 40 H 4.950454 6.148077 6.050198 4.949954 0.000000 41 H 4.505075 6.273572 4.772281 2.500857 4.298288 42 H 6.392276 7.163621 4.507816 5.346319 4.632102 43 H 6.816169 5.599045 6.648973 8.330254 9.345334 44 H 7.241573 8.324758 3.667313 4.655987 7.096518 45 H 7.994193 6.725719 7.455414 9.302784 11.180646 46 H 5.517966 4.926149 4.358832 5.995196 9.476981 47 H 9.725446 8.521572 8.815303 10.740895 13.282390 48 H 7.835155 7.203287 6.429948 8.063318 11.906444 41 42 43 44 45 41 H 0.000000 42 H 6.217321 0.000000 43 H 10.471574 7.594986 0.000000 44 H 5.780932 4.164694 9.283703 0.000000 45 H 11.649243 9.216807 2.258563 10.095849 0.000000 46 H 8.464602 7.965533 4.788845 7.408674 4.295500 47 H 13.195286 11.108178 4.705748 11.263805 2.454264 48 H 10.506709 10.117349 6.341165 8.950983 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7316466630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3448 3150. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3381 2498. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000469 -0.000002296 -0.000001662 2 9 0.000000329 -0.000001712 -0.000000447 3 9 -0.000000217 0.000000983 0.000000259 4 8 -0.000000204 0.000001103 0.000000444 5 7 0.000000030 -0.000000794 0.000002265 6 7 0.000000197 -0.000000076 -0.000001111 7 7 -0.000000146 0.000000302 0.000002786 8 7 0.000000026 -0.000000763 0.000003977 9 7 -0.000000265 0.000001880 -0.000000505 10 6 0.000000005 0.000000018 0.000000128 11 6 0.000000076 -0.000000224 -0.000001172 12 6 0.000000114 -0.000000974 0.000001032 13 6 -0.000000096 0.000000300 0.000000129 14 6 -0.000000030 0.000000752 -0.000002089 15 6 0.000000181 -0.000000883 -0.000001165 16 6 0.000000115 -0.000000669 0.000000112 17 6 -0.000000259 0.000001447 0.000000447 18 6 0.000000141 -0.000000900 -0.000001267 19 6 0.000000160 -0.000000391 0.000000032 20 6 -0.000000361 0.000001685 0.000000451 21 6 0.000000118 -0.000001412 0.000003040 22 6 0.000000516 -0.000002060 -0.000001511 23 6 -0.000000158 0.000000774 0.000000113 24 6 0.000000106 -0.000000301 -0.000001073 25 6 -0.000000291 0.000000159 0.000003959 26 6 0.000000215 -0.000000954 -0.000001308 27 6 -0.000000165 0.000000900 -0.000000671 28 6 0.000000135 -0.000000390 -0.000001111 29 6 -0.000000250 0.000001471 -0.000000568 30 6 -0.000000089 0.000000829 -0.000000785 31 6 -0.000000273 0.000001377 -0.000000586 32 1 0.000000231 -0.000001000 -0.000001495 33 1 0.000000152 -0.000001085 0.000001078 34 1 0.000000297 -0.000001887 0.000000752 35 1 -0.000000191 0.000001524 -0.000001798 36 1 -0.000000121 0.000001152 -0.000002053 37 1 0.000000037 0.000000525 -0.000002998 38 1 -0.000000266 0.000001124 0.000001398 39 1 -0.000000418 0.000002143 0.000000606 40 1 0.000000191 -0.000001131 -0.000000241 41 1 -0.000000505 0.000002591 0.000000666 42 1 0.000000267 -0.000002253 0.000002751 43 1 0.000000574 -0.000002788 -0.000001657 44 1 -0.000000355 0.000000851 0.000004605 45 1 0.000000410 -0.000001863 -0.000001633 46 1 -0.000000228 0.000001392 -0.000000529 47 1 0.000000224 -0.000000876 -0.000001340 48 1 -0.000000424 0.000002404 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004605 RMS 0.000001253 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 0.000000023 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 67 DE= -1.38D-10 DEPred=-4.30D-12 R= 3.22D+01 Trust test= 3.22D+01 RLast= 4.22D-05 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 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 -1 0 Eigenvalues --- 0.00079 0.00170 0.00289 0.00359 0.00528 Eigenvalues --- 0.00560 0.00974 0.01225 0.01488 0.01593 Eigenvalues --- 0.01821 0.01930 0.01974 0.02071 0.02082 Eigenvalues --- 0.02135 0.02144 0.02162 0.02176 0.02195 Eigenvalues --- 0.02197 0.02208 0.02211 0.02238 0.02250 Eigenvalues --- 0.02260 0.02270 0.02278 0.02300 0.02465 Eigenvalues --- 0.02518 0.02572 0.02838 0.02908 0.03879 Eigenvalues --- 0.04810 0.04938 0.05495 0.05608 0.05666 Eigenvalues --- 0.05736 0.05834 0.06389 0.06580 0.06816 Eigenvalues --- 0.07493 0.08171 0.08487 0.09362 0.12196 Eigenvalues --- 0.13815 0.14598 0.15838 0.15976 0.16001 Eigenvalues --- 0.16003 0.16005 0.16007 0.16013 0.16023 Eigenvalues --- 0.16051 0.16065 0.16161 0.16914 0.17304 Eigenvalues --- 0.17535 0.18900 0.20220 0.21948 0.22379 Eigenvalues --- 0.22704 0.23093 0.23450 0.23844 0.24138 Eigenvalues --- 0.24403 0.24706 0.24935 0.25013 0.25077 Eigenvalues --- 0.25165 0.25780 0.25860 0.26305 0.27341 Eigenvalues --- 0.28653 0.29057 0.29893 0.30511 0.31778 Eigenvalues --- 0.32392 0.33073 0.34255 0.34443 0.34465 Eigenvalues --- 0.34507 0.34730 0.34841 0.35120 0.35236 Eigenvalues --- 0.35404 0.35416 0.35462 0.35511 0.35546 Eigenvalues --- 0.35618 0.35647 0.35853 0.36021 0.36171 Eigenvalues --- 0.36550 0.41416 0.41875 0.42592 0.42718 Eigenvalues --- 0.43041 0.44626 0.45196 0.45751 0.46448 Eigenvalues --- 0.46737 0.47015 0.47592 0.47753 0.47807 Eigenvalues --- 0.48681 0.48852 0.50209 0.50895 0.52645 Eigenvalues --- 0.53675 0.54421 0.56640 0.57731 0.61618 Eigenvalues --- 0.65891 0.66839 1.26923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-6.12449824D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.88684186D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 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0.00161 0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.982418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709289 2.571359 2 9 0 -3.564329 -1.101376 1.742725 3 9 0 -7.000661 -1.092410 -1.427730 4 8 0 -0.861642 0.273325 -1.259793 5 7 0 -2.120088 2.033934 0.719860 6 7 0 1.546552 -1.026236 0.237133 7 7 0 -1.816549 2.732712 -0.393799 8 7 0 -3.499004 3.732987 0.722361 9 7 0 8.638066 0.955716 -1.671389 10 6 0 -1.551097 -0.214868 -0.139030 11 6 0 -0.886726 -1.567971 0.262908 12 6 0 -1.421547 0.801588 1.018288 13 6 0 -3.028171 -0.455074 -0.473508 14 6 0 -0.802806 -2.519058 -0.932066 15 6 0 0.476092 -1.389265 0.874507 16 6 0 -3.962144 -0.883083 0.470043 17 6 0 -3.505830 -0.255419 -1.770189 18 6 0 2.646856 -0.972238 1.061826 19 6 0 -5.298109 -1.104219 0.181649 20 6 0 -4.838139 -0.464451 -2.111025 21 6 0 -3.125327 2.640826 1.368299 22 6 0 2.399012 -1.310580 2.369013 23 6 0 -5.713735 -0.885730 -1.123061 24 6 0 3.941203 -0.567679 0.495453 25 6 0 -2.673250 3.739745 -0.348558 26 6 0 5.121314 -0.598900 1.252631 27 6 0 4.005408 -0.137014 -0.837295 28 6 0 6.329452 -0.207869 0.701078 29 6 0 5.208890 0.255656 -1.400055 30 6 0 6.380258 0.223345 -0.632135 31 6 0 7.625026 0.627072 -1.205551 32 1 0 -1.531944 -2.012260 1.027362 33 1 0 -0.362449 1.029540 1.164163 34 1 0 -1.834797 0.404884 1.945658 35 1 0 -0.143715 -2.105462 -1.696715 36 1 0 -1.792614 -2.678749 -1.367356 37 1 0 -0.405893 -3.486466 -0.613709 38 1 0 -1.052405 1.228921 -1.322065 39 1 0 -2.797172 0.066030 -2.525145 40 1 0 -5.986651 -1.434896 0.949979 41 1 0 -5.197090 -0.306512 -3.121707 42 1 0 -3.540209 2.262363 2.292246 43 1 0 3.081811 -1.342855 3.205988 44 1 0 -2.693187 4.502176 -1.115168 45 1 0 5.103090 -0.937997 2.283152 46 1 0 3.093010 -0.114429 -1.422605 47 1 0 7.237081 -0.236628 1.294428 48 1 0 5.248630 0.588977 -2.431679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432247 0.000000 3 F 8.740790 4.675493 0.000000 4 O 4.603978 4.267252 6.291343 0.000000 5 N 5.065636 3.600314 6.181114 2.932995 0.000000 6 N 2.560129 5.328561 8.708100 3.119141 4.800199 7 N 5.924183 4.724373 6.524997 2.776757 1.349319 8 N 7.146100 4.941303 6.337898 4.780573 2.188195 9 N 9.347200 12.836910 15.774155 9.533075 11.073324 10 C 3.855038 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094694 6.361181 2.389481 3.834542 12 C 3.663285 2.955942 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915609 4.097601 6.379217 2.812164 5.019345 15 C 1.747907 4.142666 7.828809 3.018108 4.299111 16 C 5.222580 1.351158 3.588585 3.733996 3.458984 17 C 6.249031 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249730 9.964282 4.387585 5.646040 19 C 6.528526 2.333015 2.342845 4.863911 4.498611 20 C 7.393882 4.108485 2.353237 4.132970 4.652272 21 C 5.946992 3.786423 6.064078 4.199548 1.341379 22 C 1.711330 5.999787 10.139857 5.129216 5.858989 23 C 7.487969 3.588757 1.338551 4.990483 4.983482 24 C 3.976784 7.627158 11.121977 5.182229 6.599848 25 C 7.065185 5.348265 6.575775 4.016011 2.087414 26 C 4.701655 8.713959 12.424579 6.547428 7.723572 27 C 4.970653 8.055273 11.063225 4.902556 6.682773 28 C 6.075740 9.988508 13.527977 7.469163 8.741897 29 C 6.288124 9.417430 12.283777 6.072178 7.833915 30 C 6.762371 10.309688 13.468971 7.269221 8.795567 31 C 8.187135 11.699638 14.728092 8.494210 10.032632 32 H 2.769452 2.339240 6.064690 3.302164 4.100264 33 H 3.273000 3.889418 7.435484 2.587782 2.072561 34 H 3.395223 2.302452 6.348841 3.352500 2.058586 35 H 4.378014 4.953639 6.936594 2.522884 5.184639 36 H 4.785770 3.911481 5.444618 3.097260 5.164600 37 H 3.825240 4.606208 7.062938 3.842025 5.932258 38 H 5.199051 4.597063 6.386039 0.976439 2.440789 39 H 6.456635 4.490666 4.496179 2.321715 3.855015 40 H 6.931657 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753846 5.450071 42 H 5.850908 3.408415 6.088304 4.873190 2.131038 43 H 2.446998 6.809599 11.099113 6.173011 6.681564 44 H 8.000532 6.350294 7.067632 4.610711 3.128576 45 H 4.433104 8.685788 12.660777 7.042570 7.965586 46 H 4.898828 7.437308 10.140940 3.976950 6.031750 47 H 6.776345 10.845240 14.520875 8.507256 9.645838 48 H 7.111679 9.897029 12.404842 6.229636 8.143593 6 7 8 9 10 6 N 0.000000 7 N 5.083131 0.000000 8 N 6.952934 2.253224 0.000000 9 N 7.606587 10.681242 12.678791 0.000000 10 C 3.224166 2.970455 4.485743 10.370026 0.000000 11 C 2.492987 4.448788 5.927500 10.041522 1.560074 12 C 3.572220 2.424718 3.605066 10.414122 1.545752 13 C 4.664690 3.411211 4.380826 11.812127 1.533402 14 C 3.019110 5.375732 7.006759 10.087156 2.549144 15 C 1.297660 4.884209 6.485522 8.865571 2.552638 16 C 5.515476 4.292292 4.646102 12.912482 2.575000 17 C 5.490907 3.698249 4.703216 12.204541 2.546233 18 C 1.376119 5.980593 7.747644 6.861637 4.431532 19 C 6.845330 5.212911 5.189192 14.208943 3.864437 20 C 6.825959 4.722363 5.238305 13.557959 3.841314 21 C 6.045935 2.196891 1.322757 12.266080 3.592384 22 C 2.313537 6.461602 7.933198 7.770891 4.805645 23 C 7.387939 5.367774 5.444553 14.479841 4.329657 24 C 2.451807 6.695899 8.596738 5.392259 5.540073 25 C 6.392522 1.322913 1.352326 11.723761 4.116077 26 C 3.740692 7.870472 9.662108 4.830556 6.826806 27 C 2.826850 6.505936 8.586364 4.832318 5.600749 28 C 4.874536 8.729440 10.589115 3.508878 7.925206 29 C 4.211455 7.516991 9.613735 3.510406 6.892678 30 C 5.067721 8.575627 10.571286 2.591161 7.958743 31 C 6.462399 9.707523 11.709295 1.162439 9.276183 32 H 3.327739 4.961397 6.080314 10.932577 2.142768 33 H 2.954637 2.728085 4.164348 9.436900 2.158644 34 H 4.049776 3.300329 3.916926 11.093570 2.193285 35 H 2.785947 5.282413 7.155235 9.300061 2.825147 36 H 4.056503 5.498390 6.956223 11.049926 2.763662 37 H 3.254029 6.380947 7.966989 10.131381 3.498595 38 H 3.777752 1.925353 4.054118 9.700613 1.932044 39 H 5.262239 3.551823 4.948276 11.501526 2.706502 40 H 7.577882 6.046854 5.739966 15.048885 4.727424 41 H 7.568125 5.301549 5.829058 13.968114 4.711478 42 H 6.396367 3.225999 2.151505 12.873543 4.000542 43 H 3.357286 7.318651 8.674082 7.742365 5.824546 44 H 7.097002 2.102349 2.148838 11.886297 4.950527 45 H 4.104015 8.277777 9.912124 5.632104 7.118152 46 H 2.444924 5.767879 7.928313 5.652853 4.819273 47 H 5.841530 9.676534 11.460743 3.490059 8.904345 48 H 4.841162 7.659329 9.816001 3.492967 7.220713 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900437 3.069618 0.000000 15 C 1.504414 2.901989 3.869072 2.485099 0.000000 16 C 3.157558 3.097308 1.394914 3.824099 4.485281 17 C 3.565947 3.638283 1.396210 3.623927 4.912812 18 C 3.671426 4.438498 5.901749 4.274158 2.218382 19 C 4.436437 4.399977 2.450150 4.842507 5.822602 20 C 4.739934 4.802973 2.440806 4.679237 6.165203 21 C 4.893587 2.531437 3.603649 6.108206 5.427309 22 C 3.911266 4.569725 6.185962 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178944 6.523633 24 C 4.935946 5.559437 7.037311 5.324596 3.581297 25 C 5.633597 3.473874 4.211661 6.558327 6.141741 26 C 6.165646 6.695171 8.331528 6.599629 4.727129 27 C 5.214504 5.811713 7.050159 5.366753 4.117581 28 C 7.356296 7.822891 9.434293 7.673191 5.973910 29 C 6.576290 7.078780 8.319423 6.637661 5.502616 30 C 7.537836 7.995401 9.434191 7.694618 6.303147 31 C 8.912042 9.317532 10.733011 9.000071 7.713592 32 H 1.094573 2.816027 2.629855 2.151243 2.108008 33 H 2.798962 1.093128 3.462963 4.144952 2.576367 34 H 2.760913 1.090029 2.831259 4.230335 3.115532 35 H 2.163581 4.177922 3.541201 1.090941 2.740125 36 H 2.170765 4.235768 2.696349 1.093023 3.440312 37 H 2.163395 4.699188 4.010653 1.093055 2.718628 38 H 3.219036 2.407516 2.731216 3.776472 3.743812 39 H 3.754065 3.871602 2.129349 3.632915 4.938600 40 H 5.147719 5.083965 3.426217 5.620475 6.463344 41 H 5.623712 5.711582 3.426258 5.385129 7.023324 42 H 5.082386 2.871508 3.911015 6.383693 5.610262 43 H 4.945876 5.446550 7.187401 5.796309 3.496817 44 H 6.481441 4.456799 5.009818 7.273568 6.979413 45 H 6.352649 6.870002 8.599407 6.907749 4.857678 46 H 4.559828 5.213279 6.203683 4.604373 3.708125 47 H 8.296550 8.725021 10.418672 8.649078 6.871382 48 H 7.039589 7.512572 8.569126 6.966247 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636041 6.810997 0.000000 19 C 1.384513 2.782517 7.994661 0.000000 20 C 2.757631 1.391011 8.145550 2.424299 0.000000 21 C 3.731630 4.287555 6.816617 4.489374 4.968114 22 C 6.652304 7.287902 1.372822 8.004550 8.553538 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909679 7.790311 1.469619 9.260197 9.158670 25 C 4.868459 4.321523 7.245378 5.534889 5.046612 26 C 9.121536 9.147843 2.509727 10.486502 10.512990 27 C 8.108492 7.569875 2.479903 9.408994 8.940801 28 C 10.316310 10.141114 3.778348 11.673621 11.519064 29 C 9.428778 8.737536 3.759335 10.712053 10.097862 30 C 10.459649 9.962887 4.270505 11.781720 11.336340 31 C 11.804689 11.180051 5.699207 13.112174 12.543595 32 H 2.737064 3.848248 4.306415 3.965321 4.814157 33 H 4.134940 4.488026 3.615731 5.466168 5.743749 34 H 2.891695 4.127453 4.771042 4.169371 5.121765 35 H 4.557351 3.838212 4.084242 5.576604 4.990209 36 H 3.362635 2.994980 5.340600 4.143314 3.838148 37 H 4.538616 4.624577 4.295118 5.499224 5.569500 38 H 4.017312 2.902305 4.920627 5.072544 4.221581 39 H 3.350989 1.084197 6.601651 3.866640 2.149059 40 H 2.152548 3.865870 8.646618 1.083406 3.410364 41 H 3.841639 2.165542 8.914743 3.399809 1.084098 42 H 3.659547 4.779518 7.089171 4.344963 5.339375 43 H 7.570607 8.327177 2.219003 8.912162 9.579552 44 H 5.755359 4.870745 7.951388 6.316567 5.500903 45 H 9.244936 9.539863 2.743336 10.612676 10.879387 46 H 7.344940 6.609492 2.665949 8.600244 7.968661 47 H 11.248118 11.171498 4.654610 12.614356 12.548305 48 H 9.768588 8.819928 4.627223 10.996822 10.146696 21 22 23 24 25 21 C 0.000000 22 C 6.865374 0.000000 23 C 5.034215 8.842609 0.000000 24 C 7.809751 2.537811 9.794824 0.000000 25 C 2.087964 7.656293 5.589224 7.938340 0.000000 26 C 8.860942 3.027165 11.096147 1.402481 9.063271 27 C 7.964196 3.773351 9.752127 1.402074 7.737739 28 C 9.897126 4.409801 12.199399 2.423938 9.886053 29 C 9.100109 4.955238 10.985592 2.424430 8.681742 30 C 10.010100 5.216334 12.154659 2.801100 9.716558 31 C 11.236102 6.621421 13.424527 4.229821 10.792481 32 H 4.930144 4.212457 4.835366 5.685515 6.023396 33 H 3.204904 3.814904 6.126656 4.638934 3.869540 34 H 2.645420 4.587721 5.111641 6.034165 4.133731 35 H 6.388393 4.860807 5.730790 4.884357 6.510186 36 H 6.128443 5.779452 4.318540 6.387749 6.558242 37 H 6.990521 4.636658 5.932660 5.352271 7.578215 38 H 3.678117 5.655564 5.122436 5.609569 3.143102 39 H 4.679334 7.269674 3.373134 7.411565 4.271893 40 H 4.997367 8.505789 2.161842 9.976019 6.280266 41 H 5.756662 9.426395 2.144062 9.831606 5.516550 42 H 1.081222 6.931533 5.128258 8.198117 3.147717 43 H 7.601012 1.080640 9.813830 2.947279 8.460990 44 H 3.133525 8.476918 6.176836 8.503685 1.081383 45 H 9.019522 2.730976 11.340579 2.164020 9.448738 46 H 7.351754 4.035936 8.845530 2.145650 7.018404 47 H 10.754753 5.070998 13.190498 3.407457 10.803963 48 H 9.421946 5.897057 11.138254 3.408125 8.776270 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136429 8.072412 7.514961 8.387777 33 H 5.721128 4.944174 6.821083 6.181742 7.024296 34 H 7.062248 6.492031 8.281269 7.799332 8.611916 35 H 6.220040 4.672110 7.159062 5.857753 7.008488 36 H 7.680658 6.352829 8.737942 7.591631 8.703938 37 H 6.509323 5.543320 7.605441 6.793204 7.734009 38 H 6.934320 5.261393 7.787765 6.336966 7.532043 39 H 8.798644 7.011787 9.683945 8.086953 9.371950 40 H 11.143490 10.233283 12.379578 11.563769 12.577491 41 H 11.211146 9.483314 12.144324 10.562412 11.853848 42 H 9.180937 8.513952 10.297770 9.706013 10.541597 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627766 8.152943 10.338825 8.975350 10.043362 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341299 3.261745 0.000000 34 H 9.973351 2.603377 1.780094 0.000000 35 H 8.249928 3.058834 4.249788 4.735871 0.000000 36 H 9.982313 2.499366 4.712256 4.526216 1.776515 37 H 9.042518 2.476769 4.853557 4.871830 1.774490 38 H 8.699057 4.031752 2.587880 3.459651 3.476232 39 H 10.520375 4.305856 4.524070 4.585745 3.527394 40 H 13.934696 4.492633 6.144181 4.649092 6.449383 41 H 12.998073 5.792896 6.597535 6.122849 5.550083 42 H 11.814026 4.889321 3.590345 2.545345 6.820988 43 H 6.631974 5.145994 4.654056 5.368059 5.917946 44 H 11.022256 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837743 5.915696 7.074709 6.688145 46 H 4.597401 5.567253 4.465449 5.991507 3.809953 47 H 2.673269 8.950978 7.705389 9.117818 8.180198 48 H 2.674341 8.044102 6.678951 8.328860 6.072689 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977417 4.811925 0.000000 39 H 3.143791 4.689566 2.417422 0.000000 40 H 4.950470 6.148082 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772283 2.500857 4.298288 42 H 6.392289 7.163626 4.507817 5.346329 4.632114 43 H 6.816166 5.599039 6.648988 8.330263 9.345322 44 H 7.241569 8.324757 3.667311 4.655990 7.096518 45 H 7.994196 6.725726 7.455417 9.302791 11.180636 46 H 5.517981 4.926183 4.358803 5.995198 9.476974 47 H 9.725454 8.521590 8.815296 10.740902 13.282378 48 H 7.835173 7.203324 6.429915 8.063320 11.906435 41 42 43 44 45 41 H 0.000000 42 H 6.217336 0.000000 43 H 10.471578 7.594976 0.000000 44 H 5.780936 4.164695 9.283716 0.000000 45 H 11.649249 9.216779 2.258563 10.095841 0.000000 46 H 8.464609 7.965479 4.788844 7.408619 4.295500 47 H 13.195293 11.108131 4.705749 11.263776 2.454264 48 H 10.506718 10.117281 6.341165 8.950910 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322739603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2528 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2417 884. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000536 -0.000002319 -0.000001639 2 9 0.000000286 -0.000001783 -0.000000250 3 9 -0.000000254 0.000000959 0.000000205 4 8 -0.000000206 0.000001049 0.000000456 5 7 -0.000000018 -0.000000693 0.000002364 6 7 -0.000000086 -0.000000290 -0.000001186 7 7 -0.000000200 0.000000142 0.000003012 8 7 -0.000000145 -0.000000865 0.000004098 9 7 -0.000000448 0.000001812 -0.000000413 10 6 -0.000000090 0.000000024 0.000000253 11 6 0.000000145 -0.000000362 -0.000001195 12 6 0.000000174 -0.000000992 0.000001042 13 6 -0.000000141 0.000000248 0.000000079 14 6 -0.000000087 0.000000806 -0.000002075 15 6 0.000000160 -0.000000683 -0.000001202 16 6 0.000000182 -0.000000516 -0.000000248 17 6 -0.000000198 0.000001431 0.000000548 18 6 0.000000311 -0.000000871 -0.000001096 19 6 0.000000036 -0.000000430 -0.000000061 20 6 -0.000000309 0.000001711 0.000000424 21 6 0.000000244 -0.000001475 0.000002832 22 6 0.000000335 -0.000002067 -0.000001427 23 6 -0.000000075 0.000000766 0.000000363 24 6 0.000000131 -0.000000293 -0.000001096 25 6 -0.000000176 0.000000290 0.000003881 26 6 0.000000363 -0.000000901 -0.000001283 27 6 -0.000000099 0.000000962 -0.000000873 28 6 0.000000037 -0.000000413 -0.000001141 29 6 -0.000000246 0.000001448 -0.000000515 30 6 -0.000000169 0.000000814 -0.000000748 31 6 -0.000000045 0.000001444 -0.000000726 32 1 0.000000348 -0.000001020 -0.000001504 33 1 0.000000137 -0.000001089 0.000001077 34 1 0.000000320 -0.000001805 0.000000717 35 1 -0.000000188 0.000001505 -0.000001821 36 1 -0.000000085 0.000001145 -0.000002038 37 1 0.000000048 0.000000522 -0.000003036 38 1 -0.000000280 0.000001173 0.000001318 39 1 -0.000000429 0.000002167 0.000000597 40 1 0.000000238 -0.000001137 -0.000000212 41 1 -0.000000519 0.000002600 0.000000631 42 1 0.000000289 -0.000002181 0.000002654 43 1 0.000000611 -0.000002787 -0.000001652 44 1 -0.000000399 0.000000929 0.000004598 45 1 0.000000412 -0.000001880 -0.000001575 46 1 -0.000000236 0.000001399 -0.000000554 47 1 0.000000228 -0.000000893 -0.000001300 48 1 -0.000000441 0.000002398 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004598 RMS 0.000001254 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 0.000000044 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= 9.28D-11 DEPred=-2.98D-12 R=-3.11D+01 Trust test=-3.11D+01 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00057 0.00132 0.00293 0.00371 0.00539 Eigenvalues --- 0.00580 0.00974 0.01235 0.01493 0.01588 Eigenvalues --- 0.01823 0.01929 0.01980 0.02070 0.02082 Eigenvalues --- 0.02136 0.02144 0.02161 0.02176 0.02195 Eigenvalues --- 0.02196 0.02208 0.02212 0.02238 0.02249 Eigenvalues --- 0.02259 0.02272 0.02280 0.02300 0.02469 Eigenvalues --- 0.02518 0.02570 0.02848 0.02913 0.03872 Eigenvalues --- 0.04879 0.04940 0.05510 0.05614 0.05670 Eigenvalues --- 0.05734 0.05847 0.06403 0.06614 0.06824 Eigenvalues --- 0.07517 0.08156 0.08504 0.09357 0.12378 Eigenvalues --- 0.14263 0.14569 0.15868 0.15977 0.16001 Eigenvalues --- 0.16003 0.16005 0.16007 0.16013 0.16025 Eigenvalues --- 0.16050 0.16103 0.16168 0.16955 0.17339 Eigenvalues --- 0.17564 0.18898 0.20216 0.21959 0.22400 Eigenvalues --- 0.22753 0.23188 0.23495 0.23878 0.24189 Eigenvalues --- 0.24494 0.24750 0.24958 0.25017 0.25085 Eigenvalues --- 0.25381 0.25790 0.25856 0.26346 0.27361 Eigenvalues --- 0.28768 0.29077 0.29902 0.30708 0.31753 Eigenvalues --- 0.32335 0.33121 0.34373 0.34460 0.34469 Eigenvalues --- 0.34573 0.34745 0.34825 0.35166 0.35357 Eigenvalues --- 0.35404 0.35417 0.35482 0.35524 0.35547 Eigenvalues --- 0.35617 0.35661 0.35852 0.36035 0.36218 Eigenvalues --- 0.37145 0.41464 0.42076 0.42589 0.42917 Eigenvalues --- 0.43028 0.44869 0.45690 0.45968 0.46484 Eigenvalues --- 0.46803 0.47264 0.47626 0.47769 0.48099 Eigenvalues --- 0.48746 0.48951 0.50596 0.50920 0.52806 Eigenvalues --- 0.53692 0.54591 0.56615 0.57810 0.61697 Eigenvalues --- 0.65967 0.67038 1.27031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.01167157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19482 0.80518 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 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1.92752 A55 2.14395 -0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 0.00000 -0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 -0.00000 0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 -0.00000 0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 0.00000 -0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 0.00000 2.12863 A63 2.12574 -0.00000 -0.00000 0.00000 0.00000 2.12574 A64 2.08429 0.00000 0.00000 -0.00000 0.00000 2.08429 A65 2.07316 -0.00000 -0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 -0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 -0.00000 0.00000 2.12280 A68 2.15755 -0.00000 -0.00000 0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 -0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 0.00000 -0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 -0.00000 -0.00000 0.00000 0.00000 2.10944 A73 2.07260 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-0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 -0.00000 0.00000 0.00000 -0.00078 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 -0.00000 -0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.698081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709270 2.571362 2 9 0 -3.564333 -1.101386 1.742720 3 9 0 -7.000655 -1.092416 -1.427745 4 8 0 -0.861641 0.273338 -1.259785 5 7 0 -2.120099 2.033935 0.719872 6 7 0 1.546555 -1.026233 0.237132 7 7 0 -1.816560 2.732719 -0.393782 8 7 0 -3.499025 3.732980 0.722375 9 7 0 8.638076 0.955685 -1.671402 10 6 0 -1.551098 -0.214862 -0.139025 11 6 0 -0.886723 -1.567965 0.262908 12 6 0 -1.421555 0.801589 1.018297 13 6 0 -3.028170 -0.455071 -0.473508 14 6 0 -0.802801 -2.519047 -0.932069 15 6 0 0.476094 -1.389257 0.874507 16 6 0 -3.962144 -0.883088 0.470038 17 6 0 -3.505826 -0.255412 -1.770190 18 6 0 2.646859 -0.972231 1.061826 19 6 0 -5.298108 -1.104227 0.181639 20 6 0 -4.838133 -0.464446 -2.111030 21 6 0 -3.125345 2.640818 1.368309 22 6 0 2.399013 -1.310565 2.369015 23 6 0 -5.713731 -0.885733 -1.123071 24 6 0 3.941207 -0.567678 0.495451 25 6 0 -2.673266 3.739747 -0.348541 26 6 0 5.121315 -0.598881 1.252634 27 6 0 4.005417 -0.137041 -0.837305 28 6 0 6.329454 -0.207858 0.701079 29 6 0 5.208900 0.255622 -1.400068 30 6 0 6.380265 0.223329 -0.632142 31 6 0 7.625034 0.627047 -1.205561 32 1 0 -1.531940 -2.012259 1.027361 33 1 0 -0.362458 1.029545 1.164175 34 1 0 -1.834805 0.404881 1.945664 35 1 0 -0.143713 -2.105446 -1.696718 36 1 0 -1.792609 -2.678741 -1.367359 37 1 0 -0.405884 -3.486455 -0.613716 38 1 0 -1.052407 1.228934 -1.322054 39 1 0 -2.797167 0.066044 -2.525142 40 1 0 -5.986650 -1.434910 0.949965 41 1 0 -5.197083 -0.306504 -3.121713 42 1 0 -3.540229 2.262348 2.292253 43 1 0 3.081812 -1.342836 3.205990 44 1 0 -2.693203 4.502182 -1.115147 45 1 0 5.103087 -0.937956 2.283162 46 1 0 3.093022 -0.114470 -1.422620 47 1 0 7.237081 -0.236602 1.294434 48 1 0 5.248644 0.588921 -2.431699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432248 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603970 4.267252 6.291343 0.000000 5 N 5.065626 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328566 8.708100 3.119143 4.800211 7 N 5.924172 4.724374 6.524997 2.776758 1.349319 8 N 7.146091 4.941301 6.337892 4.780572 2.188195 9 N 9.347201 12.836921 15.774156 9.533081 11.073353 10 C 3.855033 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361181 2.389480 3.834542 12 C 3.663276 2.955943 6.379400 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417160 2.905839 14 C 3.915614 4.097599 6.379214 2.812165 5.019345 15 C 1.747908 4.142669 7.828810 3.018105 4.299113 16 C 5.222580 1.351158 3.588586 3.733996 3.458983 17 C 6.249028 3.613811 3.609941 2.744413 3.655373 18 C 2.535926 6.249736 9.964283 4.387583 5.646048 19 C 6.528528 2.333015 2.342845 4.863911 4.498610 20 C 7.393881 4.108485 2.353237 4.132969 4.652271 21 C 5.946984 3.786421 6.064073 4.199547 1.341379 22 C 1.711330 5.999791 10.139859 5.129210 5.858986 23 C 7.487970 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627166 11.121978 5.182230 6.599863 25 C 7.065174 5.348265 6.575772 4.016011 2.087414 26 C 4.701655 8.713964 12.424579 6.547425 7.723576 27 C 4.970654 8.055284 11.063227 4.902566 6.682805 28 C 6.075740 9.988515 13.527977 7.469162 8.741908 29 C 6.288125 9.417441 12.283779 6.072188 7.833950 30 C 6.762371 10.309698 13.468972 7.269225 8.795592 31 C 8.187135 11.699648 14.728092 8.494216 10.032659 32 H 2.769453 2.339241 6.064693 3.302164 4.100263 33 H 3.272988 3.889419 7.435484 2.587782 2.072560 34 H 3.395215 2.302453 6.348842 3.352500 2.058586 35 H 4.378019 4.953636 6.936587 2.522884 5.184639 36 H 4.785774 3.911476 5.444614 3.097264 5.164600 37 H 3.825249 4.606207 7.062937 3.842025 5.932258 38 H 5.199042 4.597064 6.386039 0.976439 2.440789 39 H 6.456631 4.490666 4.496179 2.321715 3.855014 40 H 6.931660 2.570471 2.607492 5.836680 5.199620 41 H 8.349397 5.192342 2.596162 4.753846 5.450069 42 H 5.850901 3.408412 6.088298 4.873188 2.131038 43 H 2.446997 6.809603 11.099115 6.173004 6.681560 44 H 8.000521 6.350294 7.067630 4.610712 3.128576 45 H 4.433104 8.685791 12.660777 7.042563 7.965578 46 H 4.898829 7.437321 10.140943 3.976967 6.031794 47 H 6.776344 10.845245 14.520874 8.507253 9.645842 48 H 7.111680 9.897043 12.404844 6.229651 8.143638 6 7 8 9 10 6 N 0.000000 7 N 5.083140 0.000000 8 N 6.952945 2.253224 0.000000 9 N 7.606587 10.681272 12.678831 0.000000 10 C 3.224171 2.970455 4.485742 10.370035 0.000000 11 C 2.492986 4.448788 5.927499 10.041521 1.560074 12 C 3.572231 2.424718 3.605066 10.414144 1.545752 13 C 4.664692 3.411211 4.380823 11.812133 1.533402 14 C 3.019106 5.375733 7.006757 10.087147 2.549144 15 C 1.297660 4.884210 6.485524 8.865571 2.552638 16 C 5.515479 4.292292 4.646098 12.912490 2.575000 17 C 5.490907 3.698249 4.703211 12.204542 2.546233 18 C 1.376119 5.980598 7.747653 6.861637 4.431534 19 C 6.845333 5.212911 5.189187 14.208948 3.864437 20 C 6.825959 4.722363 5.238299 13.557959 3.841314 21 C 6.045947 2.196891 1.322757 12.266115 3.592383 22 C 2.313537 6.461597 7.933197 7.770892 4.805643 23 C 7.387940 5.367774 5.444548 14.479843 4.329657 24 C 2.451807 6.695912 8.596756 5.392259 5.540078 25 C 6.392532 1.322913 1.352326 11.723797 4.116077 26 C 3.740692 7.870473 9.662114 4.830556 6.826806 27 C 2.826850 6.505970 8.586403 4.832318 5.600760 28 C 4.874537 8.729448 10.589130 3.508879 7.925209 29 C 4.211454 7.517028 9.613779 3.510406 6.892689 30 C 5.067721 8.575651 10.571317 2.591161 7.958750 31 C 6.462399 9.707550 11.709332 1.162439 9.276191 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954651 2.728085 4.164349 9.436925 2.158644 34 H 4.049786 3.300329 3.916926 11.093592 2.193285 35 H 2.785944 5.282414 7.155232 9.300052 2.825146 36 H 4.056500 5.498393 6.956220 11.049917 2.763662 37 H 3.254021 6.380948 7.966988 10.131362 3.498595 38 H 3.777756 1.925354 4.054118 9.700627 1.932045 39 H 5.262238 3.551822 4.948271 11.501526 2.706502 40 H 7.577885 6.046854 5.739962 15.048891 4.727424 41 H 7.568124 5.301548 5.829051 13.968111 4.711478 42 H 6.396379 3.225999 2.151505 12.873579 4.000540 43 H 3.357286 7.318644 8.674080 7.742366 5.824543 44 H 7.097012 2.102349 2.148838 11.886334 4.950528 45 H 4.104017 8.277766 9.912116 5.632104 7.118149 46 H 2.444923 5.767927 7.928364 5.652853 4.819289 47 H 5.841531 9.676535 11.460750 3.490059 8.904345 48 H 4.841161 7.659378 9.816058 3.492967 7.220728 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438505 5.901751 4.274156 2.218382 19 C 4.436437 4.399977 2.450151 4.842504 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569723 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935946 5.559450 7.037314 5.324591 3.581297 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165647 6.695175 8.331528 6.599630 4.727129 27 C 5.214503 5.811739 7.050166 5.366740 4.117580 28 C 7.356296 7.822899 9.434294 7.673189 5.973911 29 C 6.576289 7.078807 8.319431 6.637647 5.502615 30 C 7.537835 7.995419 9.434196 7.694610 6.303147 31 C 8.912041 9.317552 10.733017 9.000062 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541197 1.090941 2.740126 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620471 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871508 3.911011 6.383690 5.610265 43 H 4.945875 5.446547 7.187400 5.796311 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352650 6.869997 8.599405 6.907755 4.857679 46 H 4.559827 5.213314 6.203694 4.604353 3.708125 47 H 8.296551 8.725025 10.418672 8.649079 6.871382 48 H 7.039587 7.512606 8.569136 6.966229 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810997 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287551 6.816627 4.489370 4.968109 22 C 6.652306 7.287900 1.372822 8.004552 8.553537 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790311 1.469619 9.260200 9.158669 25 C 4.868458 4.321521 7.245385 5.534887 5.046609 26 C 9.121538 9.147841 2.509727 10.486505 10.512988 27 C 8.108499 7.569878 2.479903 9.409000 8.940802 28 C 10.316313 10.141113 3.778348 11.673624 11.519063 29 C 9.428786 8.737539 3.759335 10.712059 10.097864 30 C 10.459655 9.962888 4.270505 11.781725 11.336340 31 C 11.804696 11.180053 5.699207 13.112179 12.543595 32 H 2.737066 3.848250 4.306415 3.965323 4.814160 33 H 4.134940 4.488026 3.615740 5.466169 5.743748 34 H 2.891696 4.127453 4.771051 4.169372 5.121765 35 H 4.557347 3.838206 4.084242 5.576599 4.990202 36 H 3.362630 2.994981 5.340598 4.143309 3.838146 37 H 4.538616 4.624577 4.295113 5.499223 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659542 4.779513 7.089183 4.344958 5.339369 43 H 7.570609 8.327174 2.219003 8.912165 9.579551 44 H 5.755358 4.870743 7.951394 6.316566 5.500900 45 H 9.244937 9.539860 2.743337 10.612677 10.879385 46 H 7.344950 6.609498 2.665950 8.600251 7.968664 47 H 11.248120 11.171495 4.654609 12.614358 12.548302 48 H 9.768598 8.819934 4.627223 10.996829 10.146698 21 22 23 24 25 21 C 0.000000 22 C 6.865374 0.000000 23 C 5.034210 8.842610 0.000000 24 C 7.809769 2.537811 9.794826 0.000000 25 C 2.087964 7.656289 5.589221 7.938356 0.000000 26 C 8.860950 3.027165 11.096147 1.402481 9.063274 27 C 7.964233 3.773352 9.752130 1.402074 7.737776 28 C 9.897140 4.409801 12.199400 2.423938 9.886064 29 C 9.100149 4.955239 10.985595 2.424430 8.681784 30 C 10.010129 5.216334 12.154661 2.801100 9.716586 31 C 11.236135 6.621422 13.424528 4.229821 10.792514 32 H 4.930143 4.212457 4.835369 5.685515 6.023396 33 H 3.204905 3.814901 6.126655 4.638949 3.869540 34 H 2.645420 4.587722 5.111642 6.034179 4.133731 35 H 6.388391 4.860810 5.730783 4.884353 6.510185 36 H 6.128439 5.779454 4.318536 6.387746 6.558242 37 H 6.990519 4.636661 5.932659 5.352262 7.578214 38 H 3.678116 5.655558 5.122436 5.609574 3.143103 39 H 4.679330 7.269670 3.373134 7.411564 4.271890 40 H 4.997363 8.505793 2.161842 9.976023 6.280264 41 H 5.756657 9.426393 2.144062 9.831604 5.516546 42 H 1.081222 6.931536 5.128251 8.198136 3.147717 43 H 7.601011 1.080640 9.813831 2.947279 8.460985 44 H 3.133525 8.476914 6.176834 8.503700 1.081383 45 H 9.019517 2.730976 11.340578 2.164020 9.448727 46 H 7.351801 4.035937 8.845534 2.145650 7.018455 47 H 10.754760 5.070998 13.190497 3.407457 10.803966 48 H 9.421997 5.897058 11.138257 3.408126 8.776326 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136428 8.072412 7.514960 8.387776 33 H 5.721133 4.944207 6.821094 6.181775 7.024319 34 H 7.062254 6.492056 8.281279 7.799358 8.611935 35 H 6.220043 4.672096 7.159061 5.857739 7.008480 36 H 7.680659 6.352818 8.737941 7.591620 8.703931 37 H 6.509322 5.543297 7.605436 6.793179 7.733993 38 H 6.934318 5.261412 7.787767 6.336986 7.532054 39 H 8.798640 7.011789 9.683942 8.086955 9.371950 40 H 11.143493 10.233289 12.379581 11.563776 12.577497 41 H 11.211143 9.483313 12.144320 10.562411 11.853846 42 H 9.180947 8.513987 10.297787 9.706052 10.541627 43 H 2.920384 4.319170 4.255578 5.319337 5.297540 44 H 9.627768 8.152981 10.338835 8.975394 10.043391 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341324 3.261744 0.000000 34 H 9.973371 2.603377 1.780094 0.000000 35 H 8.249920 3.058834 4.249791 4.735872 0.000000 36 H 9.982305 2.499366 4.712258 4.526215 1.776515 37 H 9.042500 2.476770 4.853559 4.871831 1.774490 38 H 8.699070 4.031752 2.587879 3.459652 3.476232 39 H 10.520375 4.305859 4.524069 4.585746 3.527389 40 H 13.934702 4.492635 6.144181 4.649093 6.449378 41 H 12.998070 5.792899 6.597534 6.122850 5.550076 42 H 11.814060 4.889319 3.590347 2.545345 6.820985 43 H 6.631975 5.145994 4.654051 5.368059 5.917950 44 H 11.022289 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837745 5.915689 7.074706 6.688153 46 H 4.597401 5.567251 4.465492 5.991539 3.809930 47 H 2.673269 8.950978 7.705393 9.117824 8.180200 48 H 2.674341 8.044100 6.678991 8.328891 6.072670 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950463 6.148080 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392284 7.163624 4.507817 5.346325 4.632109 43 H 6.816167 5.599042 6.648981 8.330259 9.345326 44 H 7.241570 8.324757 3.667312 4.655987 7.096517 45 H 7.994202 6.725735 7.455408 9.302786 11.180638 46 H 5.517964 4.926149 4.358833 5.995203 9.476981 47 H 9.725455 8.521589 8.815294 10.740897 13.282381 48 H 7.835156 7.203293 6.429944 8.063324 11.906443 41 42 43 44 45 41 H 0.000000 42 H 6.217329 0.000000 43 H 10.471576 7.594978 0.000000 44 H 5.780933 4.164694 9.283709 0.000000 45 H 11.649245 9.216775 2.258561 10.095828 0.000000 46 H 8.464610 7.965523 4.788846 7.408671 4.295500 47 H 13.195289 11.108141 4.705748 11.263777 2.454263 48 H 10.506717 10.117330 6.341166 8.950969 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319540188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3528. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2343 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3528. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1305 819. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000449 -0.000002335 -0.000001607 2 9 0.000000299 -0.000001749 -0.000000357 3 9 -0.000000194 0.000000977 0.000000248 4 8 -0.000000201 0.000001049 0.000000425 5 7 0.000000075 -0.000000768 0.000002229 6 7 0.000000096 -0.000000182 -0.000001096 7 7 -0.000000186 0.000000269 0.000002866 8 7 -0.000000044 -0.000000760 0.000004023 9 7 -0.000000331 0.000001864 -0.000000464 10 6 0.000000029 0.000000046 0.000000183 11 6 0.000000125 -0.000000323 -0.000001162 12 6 0.000000154 -0.000000990 0.000001055 13 6 -0.000000077 0.000000287 0.000000074 14 6 -0.000000053 0.000000771 -0.000002097 15 6 0.000000216 -0.000000745 -0.000001218 16 6 0.000000109 -0.000000623 0.000000056 17 6 -0.000000296 0.000001439 0.000000402 18 6 0.000000179 -0.000000875 -0.000001264 19 6 0.000000074 -0.000000408 -0.000000036 20 6 -0.000000342 0.000001690 0.000000471 21 6 0.000000103 -0.000001394 0.000002973 22 6 0.000000468 -0.000002049 -0.000001500 23 6 -0.000000125 0.000000786 0.000000188 24 6 0.000000118 -0.000000297 -0.000001067 25 6 -0.000000227 0.000000129 0.000003970 26 6 0.000000248 -0.000000939 -0.000001312 27 6 -0.000000139 0.000000927 -0.000000751 28 6 0.000000084 -0.000000426 -0.000001076 29 6 -0.000000296 0.000001470 -0.000000550 30 6 -0.000000114 0.000000837 -0.000000779 31 6 -0.000000184 0.000001391 -0.000000657 32 1 0.000000280 -0.000001007 -0.000001490 33 1 0.000000144 -0.000001091 0.000001079 34 1 0.000000295 -0.000001853 0.000000741 35 1 -0.000000190 0.000001518 -0.000001807 36 1 -0.000000109 0.000001153 -0.000002043 37 1 0.000000035 0.000000529 -0.000003012 38 1 -0.000000282 0.000001161 0.000001363 39 1 -0.000000407 0.000002151 0.000000611 40 1 0.000000215 -0.000001132 -0.000000218 41 1 -0.000000506 0.000002591 0.000000659 42 1 0.000000269 -0.000002221 0.000002725 43 1 0.000000597 -0.000002796 -0.000001646 44 1 -0.000000377 0.000000880 0.000004610 45 1 0.000000422 -0.000001884 -0.000001616 46 1 -0.000000210 0.000001408 -0.000000534 47 1 0.000000241 -0.000000894 -0.000001319 48 1 -0.000000431 0.000002417 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004610 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000018 Search for a local minimum. Step number 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= -6.37D-12 DEPred=-9.70D-12 R= 6.56D-01 Trust test= 6.56D-01 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00078 0.00179 0.00292 0.00349 0.00473 Eigenvalues --- 0.00560 0.00971 0.01205 0.01479 0.01597 Eigenvalues --- 0.01822 0.01920 0.01947 0.02070 0.02082 Eigenvalues --- 0.02134 0.02140 0.02153 0.02175 0.02195 Eigenvalues --- 0.02195 0.02206 0.02212 0.02237 0.02247 Eigenvalues --- 0.02260 0.02269 0.02278 0.02299 0.02460 Eigenvalues --- 0.02517 0.02572 0.02848 0.02917 0.03859 Eigenvalues --- 0.04710 0.04939 0.05493 0.05608 0.05672 Eigenvalues --- 0.05741 0.05829 0.06368 0.06592 0.06791 Eigenvalues --- 0.07389 0.08068 0.08462 0.09332 0.11830 Eigenvalues --- 0.13578 0.14541 0.15843 0.15975 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16013 0.16023 Eigenvalues --- 0.16040 0.16062 0.16134 0.16905 0.17335 Eigenvalues --- 0.17535 0.18843 0.20046 0.21954 0.22383 Eigenvalues --- 0.22702 0.23098 0.23462 0.23793 0.24170 Eigenvalues --- 0.24450 0.24723 0.24945 0.25008 0.25057 Eigenvalues --- 0.25186 0.25757 0.25849 0.26330 0.27354 Eigenvalues --- 0.28584 0.29111 0.29909 0.30582 0.31637 Eigenvalues --- 0.32315 0.33017 0.34348 0.34442 0.34463 Eigenvalues --- 0.34534 0.34763 0.34817 0.35131 0.35186 Eigenvalues --- 0.35402 0.35417 0.35464 0.35508 0.35548 Eigenvalues --- 0.35620 0.35652 0.35845 0.36021 0.36179 Eigenvalues --- 0.36806 0.41314 0.41910 0.42488 0.42784 Eigenvalues --- 0.43023 0.44733 0.45230 0.45774 0.46466 Eigenvalues --- 0.46761 0.46998 0.47576 0.47727 0.47822 Eigenvalues --- 0.48709 0.48886 0.50285 0.50898 0.52516 Eigenvalues --- 0.53645 0.54465 0.56472 0.57796 0.61608 Eigenvalues --- 0.65873 0.67043 1.26530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.22623874D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63140 0.36860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 -0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 -0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 -0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 0.00000 -0.00000 2.61863 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 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 -0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 -0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 -0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 -0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 -0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 -0.00000 0.00000 0.00000 1.91959 A19 1.90242 0.00000 -0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 0.00000 0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 -0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 -0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 -0.00000 0.00000 0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 0.00000 -0.00000 0.00000 0.00000 1.92059 A33 1.90007 0.00000 -0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 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0.00000 1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 -0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 -0.00000 -0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 -0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 -0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 -0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 -0.00000 0.00000 2.00282 A67 2.12280 -0.00000 -0.00000 0.00000 0.00000 2.12281 A68 2.15755 -0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 -0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 -0.00000 -0.00000 -0.00000 2.10944 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.137730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709254 2.571368 2 9 0 -3.564337 -1.101390 1.742718 3 9 0 -7.000651 -1.092423 -1.427756 4 8 0 -0.861640 0.273341 -1.259779 5 7 0 -2.120107 2.033936 0.719874 6 7 0 1.546557 -1.026231 0.237134 7 7 0 -1.816563 2.732722 -0.393778 8 7 0 -3.499037 3.732978 0.722371 9 7 0 8.638080 0.955669 -1.671411 10 6 0 -1.551099 -0.214860 -0.139020 11 6 0 -0.886721 -1.567961 0.262913 12 6 0 -1.421561 0.801592 1.018302 13 6 0 -3.028170 -0.455072 -0.473508 14 6 0 -0.802798 -2.519044 -0.932063 15 6 0 0.476096 -1.389250 0.874512 16 6 0 -3.962145 -0.883091 0.470035 17 6 0 -3.505822 -0.255412 -1.770191 18 6 0 2.646861 -0.972225 1.061827 19 6 0 -5.298108 -1.104233 0.181633 20 6 0 -4.838129 -0.464448 -2.111034 21 6 0 -3.125358 2.640816 1.368306 22 6 0 2.399015 -1.310551 2.369019 23 6 0 -5.713728 -0.885738 -1.123078 24 6 0 3.941210 -0.567678 0.495450 25 6 0 -2.673272 3.739748 -0.348540 26 6 0 5.121320 -0.598895 1.252628 27 6 0 4.005417 -0.137029 -0.837303 28 6 0 6.329460 -0.207877 0.701070 29 6 0 5.208900 0.255629 -1.400068 30 6 0 6.380268 0.223321 -0.632147 31 6 0 7.625038 0.627035 -1.205568 32 1 0 -1.531936 -2.012256 1.027367 33 1 0 -0.362466 1.029550 1.164184 34 1 0 -1.834814 0.404882 1.945667 35 1 0 -0.143712 -2.105441 -1.696713 36 1 0 -1.792606 -2.678741 -1.367351 37 1 0 -0.405877 -3.486451 -0.613710 38 1 0 -1.052407 1.228937 -1.322048 39 1 0 -2.797162 0.066046 -2.525141 40 1 0 -5.986651 -1.434919 0.949957 41 1 0 -5.197076 -0.306505 -3.121717 42 1 0 -3.540246 2.262345 2.292248 43 1 0 3.081814 -1.342817 3.205994 44 1 0 -2.693207 4.502184 -1.115145 45 1 0 5.103095 -0.937981 2.283153 46 1 0 3.093019 -0.114447 -1.422614 47 1 0 7.237089 -0.236633 1.294421 48 1 0 5.248642 0.588937 -2.431696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432253 0.000000 3 F 8.740796 4.675493 0.000000 4 O 4.603965 4.267253 6.291342 0.000000 5 N 5.065621 3.600317 6.181112 2.932995 0.000000 6 N 2.560129 5.328571 8.708100 3.119142 4.800217 7 N 5.924166 4.724378 6.524999 2.776759 1.349319 8 N 7.146088 4.941304 6.337889 4.780572 2.188195 9 N 9.347200 12.836929 15.774154 9.533084 11.073368 10 C 3.855030 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361182 2.389480 3.834543 12 C 3.663272 2.955945 6.379399 2.404623 1.447652 13 C 5.009700 2.369992 4.134902 2.417160 2.905839 14 C 3.915617 4.097596 6.379212 2.812166 5.019345 15 C 1.747908 4.142673 7.828811 3.018102 4.299114 16 C 5.222583 1.351158 3.588586 3.733996 3.458984 17 C 6.249028 3.613811 3.609941 2.744413 3.655372 18 C 2.535926 6.249742 9.964284 4.387581 5.646054 19 C 6.528532 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652269 21 C 5.946982 3.786423 6.064069 4.199546 1.341379 22 C 1.711330 5.999797 10.139862 5.129206 5.858987 23 C 7.487973 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627172 11.121978 5.182230 6.599873 25 C 7.065168 5.348269 6.575774 4.016011 2.087414 26 C 4.701655 8.713973 12.424581 6.547427 7.723594 27 C 4.970654 8.055288 11.063225 4.902563 6.682809 28 C 6.075740 9.988524 13.527978 7.469165 8.741926 29 C 6.288125 9.417447 12.283776 6.072187 7.833957 30 C 6.762371 10.309705 13.468971 7.269227 8.795605 31 C 8.187135 11.699656 14.728091 8.494218 10.032674 32 H 2.769453 2.339242 6.064698 3.302164 4.100264 33 H 3.272981 3.889420 7.435484 2.587783 2.072560 34 H 3.395215 2.302454 6.348841 3.352500 2.058586 35 H 4.378022 4.953633 6.936581 2.522883 5.184639 36 H 4.785776 3.911470 5.444611 3.097266 5.164600 37 H 3.825254 4.606206 7.062937 3.842025 5.932259 38 H 5.199036 4.597065 6.386039 0.976439 2.440789 39 H 6.456630 4.490666 4.496179 2.321714 3.855012 40 H 6.931665 2.570470 2.607493 5.836679 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450067 42 H 5.850903 3.408413 6.088292 4.873188 2.131038 43 H 2.446998 6.809610 11.099119 6.173000 6.681559 44 H 8.000514 6.350299 7.067632 4.610712 3.128576 45 H 4.433103 8.685801 12.660780 7.042565 7.965600 46 H 4.898829 7.437323 10.140939 3.976962 6.031790 47 H 6.776344 10.845256 14.520877 8.507257 9.645865 48 H 7.111680 9.897047 12.404840 6.229650 8.143640 6 7 8 9 10 6 N 0.000000 7 N 5.083144 0.000000 8 N 6.952952 2.253224 0.000000 9 N 7.606587 10.681284 12.678850 0.000000 10 C 3.224173 2.970456 4.485742 10.370040 0.000000 11 C 2.492986 4.448789 5.927500 10.041521 1.560074 12 C 3.572238 2.424718 3.605066 10.414157 1.545752 13 C 4.664693 3.411213 4.380823 11.812135 1.533402 14 C 3.019103 5.375734 7.006756 10.087142 2.549144 15 C 1.297660 4.884208 6.485525 8.865571 2.552637 16 C 5.515481 4.292295 4.646099 12.912494 2.575000 17 C 5.490907 3.698250 4.703208 12.204541 2.546233 18 C 1.376119 5.980600 7.747660 6.861637 4.431536 19 C 6.845335 5.212914 5.189187 14.208951 3.864438 20 C 6.825958 4.722364 5.238295 13.557957 3.841314 21 C 6.045955 2.196891 1.322757 12.266135 3.592382 22 C 2.313537 6.461594 7.933199 7.770891 4.805642 23 C 7.387940 5.367776 5.444545 14.479842 4.329657 24 C 2.451807 6.695918 8.596767 5.392259 5.540080 25 C 6.392537 1.322913 1.352326 11.723811 4.116078 26 C 3.740692 7.870486 9.662135 4.830556 6.826811 27 C 2.826851 6.505969 8.586406 4.832317 5.600761 28 C 4.874536 8.729462 10.589152 3.508879 7.925214 29 C 4.211455 7.517031 9.613786 3.510406 6.892691 30 C 5.067721 8.575661 10.571333 2.591161 7.958754 31 C 6.462399 9.707562 11.709349 1.162439 9.276195 32 H 3.327737 4.961399 6.080314 10.932576 2.142769 33 H 2.954661 2.728084 4.164349 9.436942 2.158645 34 H 4.049796 3.300329 3.916926 11.093607 2.193285 35 H 2.785942 5.282414 7.155230 9.300048 2.825145 36 H 4.056498 5.498395 6.956219 11.049914 2.763663 37 H 3.254015 6.380949 7.966988 10.131353 3.498595 38 H 3.777757 1.925354 4.054117 9.700632 1.932045 39 H 5.262236 3.551822 4.948268 11.501523 2.706502 40 H 7.577887 6.046857 5.739963 15.048895 4.727424 41 H 7.568122 5.301549 5.829046 13.968107 4.711478 42 H 6.396389 3.225999 2.151504 12.873601 4.000540 43 H 3.357286 7.318639 8.674080 7.742364 5.824542 44 H 7.097016 2.102349 2.148838 11.886347 4.950529 45 H 4.104015 8.277783 9.912142 5.632104 7.118154 46 H 2.444926 5.767918 7.928357 5.652853 4.819287 47 H 5.841530 9.676554 11.460778 3.490060 8.904351 48 H 4.841162 7.659377 9.816059 3.492967 7.220729 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824094 4.485285 17 C 3.565949 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438511 5.901752 4.274154 2.218382 19 C 4.436438 4.399977 2.450151 4.842501 5.822606 20 C 4.739936 4.802971 2.440806 4.679234 6.165203 21 C 4.893587 2.531437 3.603644 6.108203 5.427313 22 C 3.911266 4.569725 6.185963 4.754914 2.436670 23 C 5.068175 5.084809 2.796361 5.178939 6.523635 24 C 4.935945 5.559459 7.037316 5.324588 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165645 6.695190 8.331532 6.599623 4.727128 27 C 5.214504 5.811744 7.050166 5.366740 4.117581 28 C 7.356295 7.822915 9.434298 7.673182 5.973910 29 C 6.576290 7.078814 8.319431 6.637647 5.502616 30 C 7.537835 7.995431 9.434198 7.694606 6.303147 31 C 8.912041 9.317565 10.733019 9.000057 7.713593 32 H 1.094573 2.816026 2.629860 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144956 2.576370 34 H 2.760916 1.090029 2.831259 4.230335 3.115540 35 H 2.163581 4.177924 3.541193 1.090941 2.740126 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731217 3.776474 3.743808 39 H 3.754066 3.871600 2.129349 3.632915 4.938597 40 H 5.147720 5.083965 3.426217 5.620468 6.463349 41 H 5.623714 5.711580 3.426257 5.385127 7.023323 42 H 5.082386 2.871509 3.911008 6.383689 5.610269 43 H 4.945876 5.446547 7.187401 5.796313 3.496818 44 H 6.481443 4.456799 5.009819 7.273569 6.979413 45 H 6.352648 6.870014 8.599409 6.907745 4.857678 46 H 4.559829 5.213313 6.203691 4.604359 3.708126 47 H 8.296549 8.725043 10.418677 8.649070 6.871381 48 H 7.039589 7.512610 8.569135 6.966231 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636048 6.810996 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731625 4.287547 6.816635 4.489369 4.968104 22 C 6.652309 7.287899 1.372822 8.004556 8.553538 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909687 7.790310 1.469619 9.260203 9.158668 25 C 4.868460 4.321520 7.245388 5.534890 5.046609 26 C 9.121544 9.147841 2.509727 10.486509 10.512988 27 C 8.108501 7.569875 2.479904 9.409000 8.940799 28 C 10.316319 10.141113 3.778347 11.673629 11.519063 29 C 9.428788 8.737537 3.759335 10.712060 10.097860 30 C 10.459659 9.962887 4.270505 11.781728 11.336338 31 C 11.804700 11.180052 5.699207 13.112182 12.543593 32 H 2.737069 3.848254 4.306414 3.965328 4.814165 33 H 4.134940 4.488025 3.615747 5.466169 5.743748 34 H 2.891696 4.127452 4.771060 4.169371 5.121764 35 H 4.557343 3.838202 4.084241 5.576594 4.990198 36 H 3.362625 2.994982 5.340597 4.143304 3.838146 37 H 4.538615 4.624578 4.295110 5.499223 5.569500 38 H 4.017313 2.902304 4.920626 5.072545 4.221580 39 H 3.350989 1.084197 6.601646 3.866640 2.149059 40 H 2.152548 3.865870 8.646626 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659540 4.779508 7.089194 4.344954 5.339363 43 H 7.570613 8.327174 2.219003 8.912170 9.579552 44 H 5.755362 4.870744 7.951396 6.316570 5.500902 45 H 9.244944 9.539861 2.743336 10.612683 10.879386 46 H 7.344949 6.609492 2.665950 8.600250 7.968659 47 H 11.248127 11.171497 4.654609 12.614364 12.548303 48 H 9.768598 8.819930 4.627223 10.996829 10.146693 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034207 8.842613 0.000000 24 C 7.809781 2.537811 9.794826 0.000000 25 C 2.087964 7.656287 5.589222 7.938363 0.000000 26 C 8.860971 3.027165 11.096149 1.402481 9.063290 27 C 7.964238 3.773351 9.752128 1.402074 7.737776 28 C 9.897163 4.409801 12.199401 2.423938 9.886082 29 C 9.100158 4.955239 10.985593 2.424430 8.681788 30 C 10.010146 5.216334 12.154661 2.801100 9.716598 31 C 11.236154 6.621422 13.424528 4.229821 10.792528 32 H 4.930143 4.212457 4.835374 5.685514 6.023398 33 H 3.204905 3.814901 6.126655 4.638961 3.869539 34 H 2.645420 4.587728 5.111641 6.034191 4.133730 35 H 6.388389 4.860811 5.730778 4.884351 6.510184 36 H 6.128437 5.779454 4.318533 6.387743 6.558243 37 H 6.990519 4.636662 5.932659 5.352255 7.578215 38 H 3.678115 5.655553 5.122436 5.609575 3.143103 39 H 4.679325 7.269668 3.373134 7.411560 4.271888 40 H 4.997362 8.505798 2.161842 9.976027 6.280267 41 H 5.756651 9.426393 2.144062 9.831601 5.516545 42 H 1.081221 6.931544 5.128245 8.198152 3.147717 43 H 7.601014 1.080641 9.813834 2.947279 8.460980 44 H 3.133524 8.476910 6.176837 8.503705 1.081383 45 H 9.019543 2.730976 11.340582 2.164020 9.448748 46 H 7.351797 4.035937 8.845531 2.145650 7.018445 47 H 10.754788 5.070998 13.190500 3.407457 10.803989 48 H 9.422001 5.897058 11.138254 3.408125 8.776324 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136428 8.072410 7.514960 8.387775 33 H 5.721151 4.944214 6.821112 6.181784 7.024334 34 H 7.062272 6.492064 8.281297 7.799368 8.611950 35 H 6.220037 4.672098 7.159055 5.857739 7.008477 36 H 7.680652 6.352819 8.737934 7.591620 8.703928 37 H 6.509309 5.543296 7.605423 6.793177 7.733985 38 H 6.934323 5.261409 7.787773 6.336986 7.532057 39 H 8.798639 7.011784 9.683940 8.086950 9.371947 40 H 11.143499 10.233291 12.379587 11.563777 12.577500 41 H 11.211141 9.483308 12.144318 10.562406 11.853842 42 H 9.180972 8.513995 10.297813 9.706063 10.541647 43 H 2.920385 4.319169 4.255577 5.319336 5.297539 44 H 9.627782 8.152978 10.338851 8.975395 10.043401 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341340 3.261742 0.000000 34 H 9.973386 2.603376 1.780094 0.000000 35 H 8.249916 3.058834 4.249795 4.735873 0.000000 36 H 9.982301 2.499365 4.712259 4.526213 1.776515 37 H 9.042492 2.476771 4.853560 4.871832 1.774490 38 H 8.699075 4.031753 2.587880 3.459652 3.476231 39 H 10.520372 4.305862 4.524069 4.585744 3.527385 40 H 13.934705 4.492638 6.144181 4.649092 6.449373 41 H 12.998066 5.792904 6.597533 6.122848 5.550072 42 H 11.814081 4.889320 3.590348 2.545346 6.820984 43 H 6.631974 5.145994 4.654049 5.368064 5.917952 44 H 11.022301 6.955346 4.763075 5.185874 7.106255 45 H 4.580463 6.837741 5.915709 7.074727 6.688144 46 H 4.597401 5.567253 4.465493 5.991541 3.809937 47 H 2.673270 8.950975 7.705414 9.117844 8.180192 48 H 2.674341 8.044101 6.678998 8.328898 6.072673 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977423 4.811925 0.000000 39 H 3.143798 4.689567 2.417420 0.000000 40 H 4.950457 6.148079 6.050198 4.949954 0.000000 41 H 4.505077 6.273575 4.772282 2.500857 4.298288 42 H 6.392280 7.163624 4.507816 5.346320 4.632106 43 H 6.816168 5.599044 6.648975 8.330256 9.345333 44 H 7.241573 8.324758 3.667312 4.655987 7.096521 45 H 7.994192 6.725718 7.455415 9.302785 11.180645 46 H 5.517970 4.926156 4.358825 5.995196 9.476980 47 H 9.725447 8.521573 8.815302 10.740896 13.282388 48 H 7.835159 7.203294 6.429941 8.063319 11.906443 41 42 43 44 45 41 H 0.000000 42 H 6.217322 0.000000 43 H 10.471576 7.594985 0.000000 44 H 5.780933 4.164694 9.283703 0.000000 45 H 11.649245 9.216806 2.258563 10.095848 0.000000 46 H 8.464604 7.965523 4.788845 7.408659 4.295500 47 H 13.195288 11.108172 4.705748 11.263799 2.454264 48 H 10.506711 10.117336 6.341165 8.950965 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7316668470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3575 3025. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3485 1400. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000545 -0.000002298 -0.000001554 2 9 0.000000388 -0.000001722 -0.000000359 3 9 -0.000000114 0.000001003 0.000000285 4 8 -0.000000215 0.000001131 0.000000509 5 7 0.000000076 -0.000000789 0.000002219 6 7 0.000000155 -0.000000075 -0.000001175 7 7 -0.000000145 0.000000292 0.000002797 8 7 -0.000000025 -0.000000801 0.000004054 9 7 -0.000000190 0.000001892 -0.000000539 10 6 -0.000000033 0.000000089 0.000000034 11 6 0.000000079 -0.000000267 -0.000001200 12 6 0.000000077 -0.000000988 0.000001097 13 6 -0.000000009 0.000000300 0.000000284 14 6 -0.000000019 0.000000800 -0.000002056 15 6 0.000000158 -0.000000899 -0.000001256 16 6 0.000000053 -0.000000649 -0.000000079 17 6 -0.000000310 0.000001430 0.000000404 18 6 0.000000205 -0.000000886 -0.000001240 19 6 0.000000168 -0.000000389 0.000000011 20 6 -0.000000303 0.000001694 0.000000469 21 6 0.000000048 -0.000001351 0.000003089 22 6 0.000000459 -0.000002068 -0.000001530 23 6 -0.000000284 0.000000732 0.000000136 24 6 0.000000086 -0.000000297 -0.000001097 25 6 -0.000000236 0.000000160 0.000003884 26 6 0.000000180 -0.000000963 -0.000001275 27 6 -0.000000125 0.000000881 -0.000000649 28 6 0.000000246 -0.000000330 -0.000001231 29 6 -0.000000186 0.000001484 -0.000000574 30 6 -0.000000065 0.000000824 -0.000000775 31 6 -0.000000478 0.000001326 -0.000000483 32 1 0.000000181 -0.000000994 -0.000001498 33 1 0.000000149 -0.000001099 0.000001059 34 1 0.000000322 -0.000001873 0.000000746 35 1 -0.000000194 0.000001513 -0.000001794 36 1 -0.000000122 0.000001149 -0.000002054 37 1 0.000000043 0.000000521 -0.000002988 38 1 -0.000000275 0.000001089 0.000001390 39 1 -0.000000432 0.000002146 0.000000597 40 1 0.000000187 -0.000001122 -0.000000263 41 1 -0.000000504 0.000002589 0.000000669 42 1 0.000000309 -0.000002289 0.000002719 43 1 0.000000561 -0.000002799 -0.000001644 44 1 -0.000000350 0.000000852 0.000004594 45 1 0.000000407 -0.000001846 -0.000001643 46 1 -0.000000245 0.000001384 -0.000000518 47 1 0.000000194 -0.000000870 -0.000001358 48 1 -0.000000419 0.000002386 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004594 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000031 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= -8.73D-11 DEPred=-1.14D-12 R= 7.67D+01 Trust test= 7.67D+01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00066 0.00169 0.00300 0.00359 0.00539 Eigenvalues --- 0.00561 0.00973 0.01231 0.01489 0.01589 Eigenvalues --- 0.01820 0.01924 0.01974 0.02070 0.02082 Eigenvalues --- 0.02135 0.02144 0.02162 0.02176 0.02195 Eigenvalues --- 0.02196 0.02208 0.02212 0.02239 0.02250 Eigenvalues --- 0.02260 0.02271 0.02278 0.02296 0.02463 Eigenvalues --- 0.02518 0.02569 0.02846 0.02908 0.03877 Eigenvalues --- 0.04820 0.04940 0.05498 0.05612 0.05667 Eigenvalues --- 0.05745 0.05842 0.06387 0.06592 0.06808 Eigenvalues --- 0.07507 0.08161 0.08474 0.09361 0.12222 Eigenvalues --- 0.13866 0.14615 0.15834 0.15976 0.16001 Eigenvalues --- 0.16003 0.16005 0.16006 0.16011 0.16024 Eigenvalues --- 0.16052 0.16070 0.16158 0.16912 0.17308 Eigenvalues --- 0.17543 0.18905 0.20235 0.21954 0.22381 Eigenvalues --- 0.22726 0.23066 0.23439 0.23867 0.24154 Eigenvalues --- 0.24400 0.24693 0.24933 0.25013 0.25077 Eigenvalues --- 0.25235 0.25776 0.25852 0.26291 0.27335 Eigenvalues --- 0.28607 0.29085 0.29897 0.30481 0.31812 Eigenvalues --- 0.32391 0.33111 0.34274 0.34444 0.34461 Eigenvalues --- 0.34500 0.34733 0.34840 0.35139 0.35256 Eigenvalues --- 0.35404 0.35416 0.35465 0.35509 0.35545 Eigenvalues --- 0.35619 0.35640 0.35853 0.36023 0.36196 Eigenvalues --- 0.36623 0.41433 0.41909 0.42545 0.42698 Eigenvalues --- 0.43060 0.44547 0.45161 0.45744 0.46449 Eigenvalues --- 0.46749 0.47044 0.47620 0.47758 0.47804 Eigenvalues --- 0.48696 0.48823 0.50221 0.50874 0.52750 Eigenvalues --- 0.53643 0.54459 0.56657 0.57724 0.61644 Eigenvalues --- 0.66033 0.66932 1.26973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.26738238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.60901029D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 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D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 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 0.000033 0.000004 NO Predicted change in Energy=-6.921652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747122 -1.709261 2.571360 2 9 0 -3.564333 -1.101395 1.742714 3 9 0 -7.000652 -1.092417 -1.427756 4 8 0 -0.861641 0.273352 -1.259778 5 7 0 -2.120108 2.033933 0.719887 6 7 0 1.546558 -1.026232 0.237128 7 7 0 -1.816569 2.732725 -0.393763 8 7 0 -3.499042 3.732971 0.722397 9 7 0 8.638085 0.955656 -1.671411 10 6 0 -1.551099 -0.214856 -0.139022 11 6 0 -0.886721 -1.567960 0.262902 12 6 0 -1.421559 0.801589 1.018306 13 6 0 -3.028170 -0.455067 -0.473509 14 6 0 -0.802797 -2.519035 -0.932080 15 6 0 0.476095 -1.389253 0.874503 16 6 0 -3.962144 -0.883091 0.470033 17 6 0 -3.505824 -0.255402 -1.770191 18 6 0 2.646861 -0.972227 1.061824 19 6 0 -5.298107 -1.104233 0.181631 20 6 0 -4.838130 -0.464438 -2.111034 21 6 0 -3.125358 2.640808 1.368325 22 6 0 2.399011 -1.310556 2.369014 23 6 0 -5.713729 -0.885733 -1.123078 24 6 0 3.941210 -0.567680 0.495449 25 6 0 -2.673280 3.739750 -0.348517 26 6 0 5.121310 -0.598838 1.252646 27 6 0 4.005430 -0.137091 -0.837323 28 6 0 6.329451 -0.207822 0.701089 29 6 0 5.208914 0.255564 -1.400088 30 6 0 6.380271 0.223314 -0.632148 31 6 0 7.625042 0.627025 -1.205568 32 1 0 -1.531937 -2.012260 1.027352 33 1 0 -0.362463 1.029547 1.164184 34 1 0 -1.834808 0.404874 1.945671 35 1 0 -0.143711 -2.105427 -1.696728 36 1 0 -1.792604 -2.678731 -1.367370 37 1 0 -0.405874 -3.486443 -0.613733 38 1 0 -1.052410 1.228948 -1.322042 39 1 0 -2.797165 0.066061 -2.525140 40 1 0 -5.986649 -1.434922 0.949955 41 1 0 -5.197079 -0.306491 -3.121716 42 1 0 -3.540242 2.262330 2.292266 43 1 0 3.081809 -1.342829 3.205990 44 1 0 -2.693220 4.502189 -1.115118 45 1 0 5.103075 -0.937870 2.283189 46 1 0 3.093040 -0.114552 -1.422648 47 1 0 7.237071 -0.236531 1.294455 48 1 0 5.248665 0.588825 -2.431731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432246 0.000000 3 F 8.740790 4.675494 0.000000 4 O 4.603965 4.267251 6.291342 0.000000 5 N 5.065615 3.600312 6.181112 2.932994 0.000000 6 N 2.560129 5.328569 8.708100 3.119146 4.800219 7 N 5.924163 4.724372 6.524995 2.776758 1.349319 8 N 7.146080 4.941297 6.337886 4.780571 2.188195 9 N 9.347202 12.836928 15.774157 9.533088 11.073377 10 C 3.855028 2.894822 5.668207 1.403493 2.473570 11 C 2.831675 3.094695 6.361180 2.389480 3.834542 12 C 3.663266 2.955943 6.379400 2.404622 1.447652 13 C 5.009696 2.369991 4.134902 2.417159 2.905838 14 C 3.915619 4.097598 6.379211 2.812165 5.019345 15 C 1.747908 4.142670 7.828809 3.018104 4.299114 16 C 5.222578 1.351158 3.588586 3.733995 3.458982 17 C 6.249025 3.613811 3.609941 2.744413 3.655373 18 C 2.535927 6.249738 9.964283 4.387584 5.646052 19 C 6.528526 2.333015 2.342845 4.863910 4.498609 20 C 7.393878 4.108485 2.353237 4.132969 4.652270 21 C 5.946973 3.786416 6.064069 4.199546 1.341379 22 C 1.711329 5.999790 10.139857 5.129206 5.858982 23 C 7.487968 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627169 11.121978 5.182233 6.599874 25 C 7.065164 5.348262 6.575769 4.016010 2.087414 26 C 4.701655 8.713962 12.424577 6.547419 7.723564 27 C 4.970654 8.055295 11.063231 4.902582 6.682848 28 C 6.075741 9.988515 13.527975 7.469159 8.741902 29 C 6.288126 9.417453 12.283783 6.072203 7.833993 30 C 6.762372 10.309704 13.468973 7.269231 8.795612 31 C 8.187136 11.699655 14.728094 8.494222 10.032682 32 H 2.769455 2.339241 6.064693 3.302164 4.100263 33 H 3.272979 3.889419 7.435485 2.587780 2.072560 34 H 3.395205 2.302455 6.348845 3.352500 2.058586 35 H 4.378025 4.953635 6.936582 2.522883 5.184638 36 H 4.785778 3.911474 5.444611 3.097267 5.164601 37 H 3.825257 4.606209 7.062937 3.842025 5.932258 38 H 5.199035 4.597063 6.386039 0.976439 2.440789 39 H 6.456628 4.490666 4.496179 2.321716 3.855014 40 H 6.931658 2.570471 2.607492 5.836679 5.199618 41 H 8.349395 5.192341 2.596162 4.753845 5.450068 42 H 5.850890 3.408406 6.088294 4.873186 2.131038 43 H 2.446996 6.809602 11.099113 6.173000 6.681554 44 H 8.000511 6.350291 7.067625 4.610712 3.128576 45 H 4.433105 8.685783 12.660774 7.042551 7.965544 46 H 4.898829 7.437339 10.140950 3.976997 6.031862 47 H 6.776345 10.845241 14.520871 8.507245 9.645824 48 H 7.111681 9.897059 12.404850 6.229674 8.143700 6 7 8 9 10 6 N 0.000000 7 N 5.083150 0.000000 8 N 6.952955 2.253224 0.000000 9 N 7.606586 10.681299 12.678866 0.000000 10 C 3.224174 2.970455 4.485740 10.370043 0.000000 11 C 2.492986 4.448789 5.927498 10.041520 1.560074 12 C 3.572238 2.424718 3.605066 10.414161 1.545752 13 C 4.664694 3.411210 4.380819 11.812138 1.533401 14 C 3.019102 5.375733 7.006755 10.087137 2.549144 15 C 1.297660 4.884211 6.485525 8.865571 2.552638 16 C 5.515481 4.292291 4.646093 12.912495 2.574999 17 C 5.490908 3.698248 4.703207 12.204546 2.546233 18 C 1.376120 5.980603 7.747659 6.861638 4.431536 19 C 6.845334 5.212910 5.189182 14.208953 3.864437 20 C 6.825960 4.722362 5.238294 13.557961 3.841314 21 C 6.045956 2.196891 1.322757 12.266145 3.592381 22 C 2.313537 6.461593 7.933193 7.770894 4.805640 23 C 7.387940 5.367773 5.444542 14.479845 4.329656 24 C 2.451807 6.695924 8.596770 5.392260 5.540081 25 C 6.392542 1.322913 1.352326 11.723830 4.116076 26 C 3.740694 7.870460 9.662101 4.830556 6.826802 27 C 2.826848 6.506017 8.586454 4.832318 5.600775 28 C 4.874538 8.729442 10.589125 3.508879 7.925207 29 C 4.211453 7.517076 9.613834 3.510406 6.892704 30 C 5.067721 8.575673 10.571344 2.591161 7.958756 31 C 6.462399 9.707576 11.709363 1.162439 9.276198 32 H 3.327738 4.961398 6.080311 10.932575 2.142769 33 H 2.954661 2.728084 4.164350 9.436945 2.158644 34 H 4.049792 3.300329 3.916926 11.093607 2.193286 35 H 2.785942 5.282413 7.155229 9.300043 2.825145 36 H 4.056497 5.498395 6.956219 11.049909 2.763664 37 H 3.254012 6.380948 7.966986 10.131343 3.498595 38 H 3.777762 1.925354 4.054117 9.700641 1.932045 39 H 5.262239 3.551822 4.948268 11.501529 2.706502 40 H 7.577886 6.046853 5.739956 15.048896 4.727424 41 H 7.568124 5.301547 5.829046 13.968111 4.711478 42 H 6.396387 3.225999 2.151505 12.873607 4.000538 43 H 3.357286 7.318639 8.674075 7.742369 5.824540 44 H 7.097022 2.102349 2.148838 11.886371 4.950527 45 H 4.104021 8.277730 9.912076 5.632104 7.118138 46 H 2.444919 5.768003 7.928443 5.652853 4.819314 47 H 5.841532 9.676516 11.460729 3.490059 8.904339 48 H 4.841159 7.659449 9.816138 3.492966 7.220749 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523219 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901992 3.869071 2.485099 0.000000 16 C 3.157558 3.097309 1.394913 3.824095 4.485283 17 C 3.565947 3.638283 1.396211 3.623923 4.912810 18 C 3.671427 4.438508 5.901752 4.274155 2.218383 19 C 4.436437 4.399978 2.450151 4.842502 5.822604 20 C 4.739933 4.802973 2.440806 4.679232 6.165201 21 C 4.893586 2.531436 3.603642 6.108202 5.427312 22 C 3.911266 4.569719 6.185959 4.754915 2.436670 23 C 5.068173 5.084810 2.796362 5.178939 6.523633 24 C 4.935946 5.559458 7.037316 5.324587 3.581297 25 C 5.633596 3.473874 4.211657 6.558326 6.141743 26 C 6.165649 6.695166 8.331524 6.599638 4.727131 27 C 5.214501 5.811771 7.050176 5.366719 4.117579 28 C 7.356298 7.822895 9.434292 7.673194 5.973912 29 C 6.576287 7.078838 8.319441 6.637628 5.502614 30 C 7.537835 7.995434 9.434200 7.694602 6.303147 31 C 8.912041 9.317568 10.733022 9.000053 7.713592 32 H 1.094573 2.816027 2.629857 2.151242 2.108008 33 H 2.798964 1.093128 3.462963 4.144955 2.576371 34 H 2.760915 1.090029 2.831261 4.230336 3.115536 35 H 2.163581 4.177923 3.541194 1.090941 2.740127 36 H 2.170765 4.235770 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093056 2.718625 38 H 3.219036 2.407516 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620470 6.463346 41 H 5.623711 5.711582 3.426257 5.385125 7.023321 42 H 5.082382 2.871507 3.911007 6.383687 5.610265 43 H 4.945875 5.446541 7.187397 5.796314 3.496817 44 H 6.481442 4.456799 5.009814 7.273567 6.979415 45 H 6.352656 6.869971 8.599397 6.907776 4.857683 46 H 4.559822 5.213365 6.203711 4.604317 3.708122 47 H 8.296553 8.725011 10.418667 8.649090 6.871384 48 H 7.039583 7.512650 8.569150 6.966199 6.133628 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810997 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391010 8.145549 2.424299 0.000000 21 C 3.731622 4.287548 6.816632 4.489366 4.968106 22 C 6.652304 7.287897 1.372822 8.004551 8.553535 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909686 7.790312 1.469619 9.260202 9.158670 25 C 4.868455 4.321518 7.245390 5.534884 5.046606 26 C 9.121536 9.147837 2.509727 10.486503 10.512985 27 C 8.108509 7.569886 2.479903 9.409007 8.940808 28 C 10.316312 10.141110 3.778348 11.673623 11.519060 29 C 9.428796 8.737547 3.759335 10.712067 10.097869 30 C 10.459660 9.962891 4.270505 11.781729 11.336342 31 C 11.804701 11.180056 5.699207 13.112183 12.543597 32 H 2.737066 3.848250 4.306415 3.965323 4.814160 33 H 4.134940 4.488025 3.615744 5.466169 5.743748 34 H 2.891698 4.127455 4.771053 4.169374 5.121767 35 H 4.557344 3.838202 4.084243 5.576595 4.990197 36 H 3.362628 2.994981 5.340598 4.143307 3.838145 37 H 4.538617 4.624577 4.295109 5.499224 5.569499 38 H 4.017311 2.902304 4.920629 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149058 40 H 2.152548 3.865870 8.646623 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659537 4.779509 7.089188 4.344953 5.339365 43 H 7.570607 8.327171 2.219003 8.912164 9.579549 44 H 5.755355 4.870740 7.951400 6.316562 5.500897 45 H 9.244930 9.539853 2.743338 10.612672 10.879379 46 H 7.344965 6.609511 2.665949 8.600263 7.968674 47 H 11.248116 11.171490 4.654610 12.614355 12.548297 48 H 9.768611 8.819945 4.627223 10.996840 10.146706 21 22 23 24 25 21 C 0.000000 22 C 6.865370 0.000000 23 C 5.034207 8.842609 0.000000 24 C 7.809781 2.537812 9.794827 0.000000 25 C 2.087965 7.656285 5.589218 7.938369 0.000000 26 C 8.860937 3.027165 11.096145 1.402481 9.063261 27 C 7.964279 3.773353 9.752136 1.402074 7.737828 28 C 9.897136 4.409801 12.199398 2.423939 9.886059 29 C 9.100197 4.955241 10.985601 2.424430 8.681839 30 C 10.010153 5.216336 12.154663 2.801101 9.716612 31 C 11.236162 6.621424 13.424531 4.229822 10.792545 32 H 4.930141 4.212458 4.835369 5.685515 6.023396 33 H 3.204906 3.814897 6.126655 4.638959 3.869540 34 H 2.645420 4.587717 5.111645 6.034185 4.133731 35 H 6.388388 4.860814 5.730778 4.884351 6.510182 36 H 6.128438 5.779455 4.318534 6.387743 6.558242 37 H 6.990518 4.636663 5.932659 5.352253 7.578214 38 H 3.678116 5.655553 5.122436 5.609580 3.143102 39 H 4.679328 7.269668 3.373134 7.411565 4.271888 40 H 4.997359 8.505792 2.161842 9.976025 6.280260 41 H 5.756654 9.426391 2.144062 9.831603 5.516543 42 H 1.081222 6.931532 5.128247 8.198148 3.147718 43 H 7.601006 1.080640 9.813830 2.947280 8.460979 44 H 3.133525 8.476910 6.176830 8.503714 1.081383 45 H 9.019480 2.730975 11.340574 2.164021 9.448688 46 H 7.351872 4.035939 8.845544 2.145650 7.018536 47 H 10.754741 5.070998 13.190494 3.407457 10.803944 48 H 9.422066 5.897060 11.138266 3.408126 8.776407 26 27 28 29 30 26 C 0.000000 27 C 2.413787 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805455 6.136425 8.072414 7.514957 8.387776 33 H 5.721121 4.944245 6.821089 6.181811 7.024336 34 H 7.062244 6.492084 8.281274 7.799386 8.611948 35 H 6.220053 4.672076 7.159068 5.857719 7.008474 36 H 7.680667 6.352801 8.737945 7.591602 8.703925 37 H 6.509332 5.543262 7.605440 6.793145 7.733977 38 H 6.934309 5.261441 7.787762 6.337014 7.532065 39 H 8.798637 7.011797 9.683940 8.086963 9.371952 40 H 11.143492 10.233297 12.379581 11.563783 12.577500 41 H 11.211139 9.483317 12.144318 10.562414 11.853846 42 H 9.180935 8.514030 10.297783 9.706097 10.541649 43 H 2.920383 4.319173 4.255579 5.319341 5.297543 44 H 9.627754 8.153036 10.338830 8.975453 10.043419 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872708 1.084749 3.408245 2.158092 48 H 3.873163 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341342 3.261745 0.000000 34 H 9.973385 2.603378 1.780094 0.000000 35 H 8.249912 3.058834 4.249792 4.735872 0.000000 36 H 9.982297 2.499365 4.712260 4.526216 1.776515 37 H 9.042483 2.476771 4.853559 4.871832 1.774489 38 H 8.699083 4.031753 2.587877 3.459652 3.476230 39 H 10.520378 4.305859 4.524069 4.585747 3.527385 40 H 13.934706 4.492634 6.144182 4.649095 6.449374 41 H 12.998071 5.792899 6.597533 6.122852 5.550070 42 H 11.814086 4.889316 3.590348 2.545344 6.820981 43 H 6.631978 5.145994 4.654046 5.368053 5.917954 44 H 11.022323 6.955343 4.763076 5.185874 7.106254 45 H 4.580462 6.837751 5.915658 7.074680 6.688176 46 H 4.597401 5.567245 4.465554 5.991583 3.809890 47 H 2.673269 8.950981 7.705377 9.117810 8.180213 48 H 2.674341 8.044095 6.679042 8.328930 6.072639 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977423 4.811925 0.000000 39 H 3.143797 4.689566 2.417421 0.000000 40 H 4.950461 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273572 4.772282 2.500856 4.298288 42 H 6.392280 7.163622 4.507816 5.346322 4.632103 43 H 6.816169 5.599045 6.648976 8.330256 9.345325 44 H 7.241571 8.324756 3.667312 4.655985 7.096513 45 H 7.994221 6.725764 7.455387 9.302779 11.180633 46 H 5.517934 4.926093 4.358885 5.995217 9.476992 47 H 9.725465 8.521603 8.815281 10.740892 13.282378 48 H 7.835130 7.203245 6.429986 8.063337 11.906453 41 42 43 44 45 41 H 0.000000 42 H 6.217326 0.000000 43 H 10.471573 7.594973 0.000000 44 H 5.780929 4.164695 9.283704 0.000000 45 H 11.649240 9.216740 2.258555 10.095788 0.000000 46 H 8.464617 7.965588 4.788850 7.408757 4.295500 47 H 13.195284 11.108123 4.705747 11.263755 2.454263 48 H 10.506723 10.117393 6.341171 8.951057 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758247 0.0626000 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318113476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2074. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2787 2535. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000311 -0.000002309 -0.000001772 2 9 0.000000267 -0.000001755 -0.000000367 3 9 -0.000000218 0.000000962 0.000000255 4 8 -0.000000091 0.000000930 0.000000285 5 7 -0.000000058 -0.000000809 0.000002356 6 7 0.000000228 -0.000000102 -0.000001137 7 7 0.000000022 0.000000269 0.000002799 8 7 0.000000025 -0.000000716 0.000004051 9 7 -0.000000306 0.000001893 -0.000000450 10 6 0.000000093 -0.000000029 0.000000316 11 6 0.000000084 -0.000000313 -0.000001079 12 6 0.000000206 -0.000000925 0.000001039 13 6 -0.000000160 0.000000313 -0.000000222 14 6 -0.000000043 0.000000657 -0.000002187 15 6 0.000000231 -0.000000788 -0.000000976 16 6 -0.000000049 -0.000000677 0.000000188 17 6 -0.000000270 0.000001441 0.000000455 18 6 -0.000000062 -0.000000944 -0.000001371 19 6 0.000000205 -0.000000403 0.000000082 20 6 -0.000000452 0.000001664 0.000000527 21 6 0.000000174 -0.000001453 0.000002867 22 6 0.000000575 -0.000002047 -0.000001372 23 6 -0.000000032 0.000000854 0.000000037 24 6 0.000000178 -0.000000258 -0.000001049 25 6 -0.000000481 0.000000128 0.000004094 26 6 0.000000403 -0.000000949 -0.000001240 27 6 -0.000000163 0.000001006 -0.000000966 28 6 0.000000024 -0.000000480 -0.000000956 29 6 -0.000000306 0.000001459 -0.000000497 30 6 -0.000000034 0.000000900 -0.000000875 31 6 -0.000000323 0.000001312 -0.000000652 32 1 0.000000346 -0.000000963 -0.000001508 33 1 0.000000138 -0.000001087 0.000001109 34 1 0.000000273 -0.000001865 0.000000706 35 1 -0.000000186 0.000001537 -0.000001810 36 1 -0.000000089 0.000001182 -0.000002019 37 1 -0.000000003 0.000000556 -0.000003000 38 1 -0.000000319 0.000001259 0.000001368 39 1 -0.000000377 0.000002141 0.000000642 40 1 0.000000201 -0.000001147 -0.000000210 41 1 -0.000000519 0.000002591 0.000000639 42 1 0.000000247 -0.000002142 0.000002695 43 1 0.000000632 -0.000002791 -0.000001654 44 1 -0.000000348 0.000000862 0.000004600 45 1 0.000000413 -0.000001897 -0.000001628 46 1 -0.000000172 0.000001413 -0.000000514 47 1 0.000000251 -0.000000906 -0.000001298 48 1 -0.000000464 0.000002426 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004600 RMS 0.000001257 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 0.000000057 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 71 DE= 1.46D-11 DEPred=-6.92D-12 R=-2.10D+00 Trust test=-2.10D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00076 0.00165 0.00284 0.00361 0.00506 Eigenvalues --- 0.00560 0.00971 0.01216 0.01489 0.01598 Eigenvalues --- 0.01818 0.01924 0.01961 0.02070 0.02082 Eigenvalues --- 0.02135 0.02143 0.02157 0.02175 0.02195 Eigenvalues --- 0.02196 0.02207 0.02212 0.02238 0.02248 Eigenvalues --- 0.02259 0.02270 0.02278 0.02298 0.02466 Eigenvalues --- 0.02518 0.02565 0.02852 0.02922 0.03864 Eigenvalues --- 0.04824 0.04942 0.05498 0.05611 0.05667 Eigenvalues --- 0.05739 0.05833 0.06404 0.06595 0.06790 Eigenvalues --- 0.07476 0.08097 0.08455 0.09343 0.12174 Eigenvalues --- 0.13999 0.14527 0.15850 0.15976 0.16000 Eigenvalues --- 0.16003 0.16003 0.16006 0.16012 0.16025 Eigenvalues --- 0.16043 0.16066 0.16131 0.16879 0.17360 Eigenvalues --- 0.17532 0.18876 0.20179 0.21951 0.22380 Eigenvalues --- 0.22744 0.23104 0.23451 0.23840 0.24134 Eigenvalues --- 0.24431 0.24719 0.24944 0.25013 0.25079 Eigenvalues --- 0.25192 0.25765 0.25848 0.26320 0.27347 Eigenvalues --- 0.28646 0.29087 0.29908 0.30562 0.31741 Eigenvalues --- 0.32321 0.33084 0.34282 0.34435 0.34461 Eigenvalues --- 0.34510 0.34723 0.34818 0.35086 0.35188 Eigenvalues --- 0.35402 0.35417 0.35474 0.35512 0.35547 Eigenvalues --- 0.35618 0.35652 0.35850 0.36030 0.36190 Eigenvalues --- 0.36582 0.41365 0.41951 0.42548 0.42801 Eigenvalues --- 0.43028 0.44793 0.45138 0.45758 0.46443 Eigenvalues --- 0.46741 0.46949 0.47596 0.47731 0.47805 Eigenvalues --- 0.48738 0.48839 0.50293 0.50877 0.52684 Eigenvalues --- 0.53621 0.54458 0.56513 0.57793 0.61595 Eigenvalues --- 0.65933 0.66970 1.26812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.02796131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33918 0.66082 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 -0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 -0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 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0.00000 1.92752 A55 2.14395 0.00000 0.00000 -0.00000 0.00000 2.14395 A56 2.21169 -0.00000 -0.00000 0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 -0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 -0.00000 0.00000 2.10757 A59 2.25335 -0.00000 -0.00000 0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 -0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 0.00000 0.00000 2.08537 A62 2.12863 0.00000 0.00000 -0.00000 0.00000 2.12863 A63 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 -0.00000 -0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 -0.00000 0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 -0.00000 0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 -0.00000 0.00000 2.07260 A74 2.10114 0.00000 -0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 -0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 -0.00000 -0.00000 0.00000 -0.00000 2.10040 A80 2.09171 0.00000 0.00000 -0.00000 0.00000 2.09171 A81 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 -0.00000 0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 -0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 -0.00000 0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 -0.00000 0.00000 0.00000 -0.00441 D4 3.13334 0.00000 -0.00000 0.00000 -0.00000 3.13334 D5 -2.80376 -0.00000 0.00000 -0.00000 0.00000 -2.80376 D6 -0.72375 -0.00000 0.00000 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-3.06226 D43 1.13651 -0.00000 -0.00000 0.00000 -0.00000 1.13650 D44 -0.96442 -0.00000 -0.00000 0.00000 -0.00000 -0.96442 D45 -0.95673 0.00000 -0.00000 -0.00000 -0.00000 -0.95673 D46 -3.04116 -0.00000 -0.00000 -0.00000 -0.00000 -3.04116 D47 1.14110 0.00000 -0.00000 -0.00000 -0.00000 1.14110 D48 -3.09023 -0.00000 -0.00000 0.00000 0.00000 -3.09023 D49 0.05674 -0.00000 -0.00000 0.00000 -0.00000 0.05674 D50 1.13269 0.00000 -0.00000 0.00000 0.00000 1.13269 D51 -2.00353 0.00000 -0.00000 0.00000 -0.00000 -2.00353 D52 -0.97995 0.00000 -0.00000 0.00000 0.00000 -0.97995 D53 2.16702 0.00000 -0.00000 0.00000 0.00000 2.16703 D54 1.12569 0.00000 0.00000 0.00000 0.00000 1.12570 D55 -0.97618 0.00000 0.00000 0.00000 0.00001 -0.97618 D56 -3.06617 0.00000 0.00000 0.00000 0.00001 -3.06617 D57 -1.06771 -0.00000 0.00000 0.00000 0.00000 -1.06771 D58 3.11360 -0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02361 0.00000 0.00000 0.00000 0.00000 1.02361 D60 -3.11752 0.00000 0.00000 0.00000 0.00000 -3.11752 D61 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0.00000 0.00000 0.00216 D80 -3.13932 -0.00000 -0.00000 0.00000 -0.00000 -3.13932 D81 -0.00043 -0.00000 -0.00000 0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 -0.00000 0.00000 -0.00000 3.13241 D84 -0.00817 0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D85 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D86 -3.13559 -0.00000 0.00000 -0.00000 0.00000 -3.13559 D87 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D88 0.00168 0.00000 0.00000 -0.00000 0.00000 0.00168 D89 -3.04741 0.00000 0.00004 -0.00000 0.00003 -3.04738 D90 0.09476 0.00000 0.00003 -0.00000 0.00003 0.09479 D91 0.09867 0.00000 0.00004 -0.00000 0.00004 0.09870 D92 -3.04235 0.00000 0.00004 -0.00000 0.00004 -3.04231 D93 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D94 0.00158 0.00000 0.00000 -0.00000 0.00000 0.00158 D95 -0.00013 -0.00000 -0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 0.00000 0.00000 -0.00000 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-0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 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=-1.695007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709285 2.571358 2 9 0 -3.564330 -1.101380 1.742722 3 9 0 -7.000659 -1.092409 -1.427736 4 8 0 -0.861641 0.273331 -1.259790 5 7 0 -2.120092 2.033934 0.719867 6 7 0 1.546553 -1.026235 0.237131 7 7 0 -1.816554 2.732715 -0.393790 8 7 0 -3.499012 3.732983 0.722372 9 7 0 8.638070 0.955704 -1.671394 10 6 0 -1.551098 -0.214865 -0.139028 11 6 0 -0.886725 -1.567969 0.262905 12 6 0 -1.421549 0.801587 1.018292 13 6 0 -3.028171 -0.455072 -0.473508 14 6 0 -0.802804 -2.519052 -0.932071 15 6 0 0.476093 -1.389263 0.874505 16 6 0 -3.962144 -0.883084 0.470040 17 6 0 -3.505828 -0.255415 -1.770190 18 6 0 2.646857 -0.972236 1.061825 19 6 0 -5.298109 -1.104221 0.181645 20 6 0 -4.838137 -0.464447 -2.111027 21 6 0 -3.125333 2.640821 1.368307 22 6 0 2.399012 -1.310577 2.369012 23 6 0 -5.713734 -0.885729 -1.123065 24 6 0 3.941205 -0.567679 0.495452 25 6 0 -2.673257 3.739746 -0.348547 26 6 0 5.121312 -0.598879 1.252636 27 6 0 4.005414 -0.137038 -0.837303 28 6 0 6.329451 -0.207852 0.701082 29 6 0 5.208897 0.255629 -1.400064 30 6 0 6.380261 0.223338 -0.632138 31 6 0 7.625029 0.627062 -1.205554 32 1 0 -1.531943 -2.012261 1.027359 33 1 0 -0.362452 1.029540 1.164167 34 1 0 -1.834799 0.404881 1.945660 35 1 0 -0.143713 -2.105454 -1.696719 36 1 0 -1.792612 -2.678743 -1.367361 37 1 0 -0.405890 -3.486461 -0.613716 38 1 0 -1.052407 1.228927 -1.322061 39 1 0 -2.797170 0.066038 -2.525144 40 1 0 -5.986651 -1.434901 0.949973 41 1 0 -5.197088 -0.306506 -3.121709 42 1 0 -3.540214 2.262355 2.292253 43 1 0 3.081811 -1.342853 3.205987 44 1 0 -2.693195 4.502179 -1.115155 45 1 0 5.103085 -0.937956 2.283164 46 1 0 3.093019 -0.114468 -1.422619 47 1 0 7.237077 -0.236593 1.294438 48 1 0 5.248640 0.588931 -2.431694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432247 0.000000 3 F 8.740790 4.675493 0.000000 4 O 4.603975 4.267252 6.291343 0.000000 5 N 5.065632 3.600313 6.181113 2.932995 0.000000 6 N 2.560129 5.328563 8.708100 3.119142 4.800203 7 N 5.924180 4.724372 6.524995 2.776758 1.349319 8 N 7.146097 4.941301 6.337895 4.780574 2.188195 9 N 9.347200 12.836914 15.774156 9.533078 11.073335 10 C 3.855036 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663282 2.955942 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915611 4.097601 6.379216 2.812164 5.019345 15 C 1.747907 4.142667 7.828809 3.018107 4.299112 16 C 5.222579 1.351158 3.588585 3.733996 3.458983 17 C 6.249030 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249732 9.964283 4.387585 5.646043 19 C 6.528526 2.333015 2.342845 4.863911 4.498610 20 C 7.393881 4.108485 2.353237 4.132970 4.652272 21 C 5.946988 3.786420 6.064076 4.199548 1.341379 22 C 1.711330 5.999788 10.139857 5.129214 5.858987 23 C 7.487969 3.588757 1.338551 4.990483 4.983482 24 C 3.976784 7.627161 11.121977 5.182230 6.599854 25 C 7.065181 5.348263 6.575772 4.016011 2.087414 26 C 4.701655 8.713958 12.424578 6.547425 7.723566 27 C 4.970653 8.055279 11.063227 4.902563 6.682793 28 C 6.075740 9.988509 13.527976 7.469161 8.741895 29 C 6.288125 9.417436 12.283779 6.072184 7.833936 30 C 6.762371 10.309691 13.468972 7.269223 8.795577 31 C 8.187135 11.699641 14.728092 8.494212 10.032642 32 H 2.769452 2.339241 6.064691 3.302164 4.100264 33 H 3.272996 3.889418 7.435484 2.587782 2.072561 34 H 3.395219 2.302452 6.348842 3.352500 2.058586 35 H 4.378016 4.953639 6.936592 2.522884 5.184640 36 H 4.785772 3.911480 5.444617 3.097260 5.164600 37 H 3.825244 4.606208 7.062938 3.842025 5.932258 38 H 5.199049 4.597063 6.386038 0.976439 2.440790 39 H 6.456633 4.490666 4.496179 2.321715 3.855016 40 H 6.931658 2.570471 2.607492 5.836680 5.199619 41 H 8.349398 5.192342 2.596162 4.753846 5.450071 42 H 5.850904 3.408413 6.088304 4.873190 2.131038 43 H 2.446997 6.809600 11.099113 6.173009 6.681563 44 H 8.000528 6.350292 7.067628 4.610712 3.128576 45 H 4.433104 8.685785 12.660776 7.042563 7.965570 46 H 4.898828 7.437317 10.140944 3.976964 6.031783 47 H 6.776345 10.845239 14.520873 8.507252 9.645829 48 H 7.111680 9.897038 12.404845 6.229647 8.143622 6 7 8 9 10 6 N 0.000000 7 N 5.083135 0.000000 8 N 6.952938 2.253224 0.000000 9 N 7.606587 10.681255 12.678807 0.000000 10 C 3.224168 2.970455 4.485743 10.370030 0.000000 11 C 2.492986 4.448788 5.927499 10.041521 1.560074 12 C 3.572223 2.424718 3.605066 10.414130 1.545752 13 C 4.664690 3.411210 4.380825 11.812129 1.533402 14 C 3.019109 5.375732 7.006759 10.087152 2.549144 15 C 1.297660 4.884210 6.485523 8.865571 2.552638 16 C 5.515477 4.292291 4.646099 12.912485 2.575000 17 C 5.490907 3.698248 4.703215 12.204542 2.546233 18 C 1.376119 5.980596 7.747647 6.861637 4.431533 19 C 6.845331 5.212909 5.189189 14.208945 3.864437 20 C 6.825960 4.722362 5.238303 13.557959 3.841314 21 C 6.045939 2.196891 1.322757 12.266093 3.592384 22 C 2.313537 6.461601 7.933197 7.770892 4.805644 23 C 7.387939 5.367773 5.444551 14.479842 4.329657 24 C 2.451807 6.695905 8.596744 5.392259 5.540075 25 C 6.392527 1.322913 1.352326 11.723777 4.116077 26 C 3.740693 7.870466 9.662101 4.830556 6.826803 27 C 2.826849 6.505959 8.586388 4.832317 5.600756 28 C 4.874537 8.729438 10.589113 3.508878 7.925205 29 C 4.211454 7.517014 9.613761 3.510406 6.892685 30 C 5.067721 8.575638 10.571298 2.591161 7.958746 31 C 6.462399 9.707535 11.709310 1.162439 9.276186 32 H 3.327739 4.961397 6.080313 10.932577 2.142768 33 H 2.954642 2.728085 4.164348 9.436909 2.158644 34 H 4.049778 3.300329 3.916926 11.093578 2.193285 35 H 2.785945 5.282414 7.155234 9.300056 2.825147 36 H 4.056502 5.498390 6.956222 11.049922 2.763662 37 H 3.254027 6.380947 7.966989 10.131374 3.498595 38 H 3.777754 1.925353 4.054119 9.700620 1.932044 39 H 5.262239 3.551823 4.948276 11.501527 2.706502 40 H 7.577883 6.046852 5.739963 15.048887 4.727424 41 H 7.568125 5.301548 5.829056 13.968113 4.711478 42 H 6.396370 3.225999 2.151505 12.873556 4.000542 43 H 3.357286 7.318650 8.674082 7.742366 5.824545 44 H 7.097007 2.102349 2.148838 11.886314 4.950527 45 H 4.104017 8.277760 9.912104 5.632104 7.118147 46 H 2.444922 5.767916 7.928351 5.652853 4.819285 47 H 5.841531 9.676525 11.460733 3.490059 8.904342 48 H 4.841161 7.659363 9.816039 3.492967 7.220723 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824099 4.485282 17 C 3.565947 3.638283 1.396210 3.623926 4.912812 18 C 3.671426 4.438500 5.901750 4.274158 2.218382 19 C 4.436437 4.399977 2.450150 4.842507 5.822603 20 C 4.739934 4.802973 2.440806 4.679236 6.165203 21 C 4.893587 2.531436 3.603648 6.108205 5.427309 22 C 3.911266 4.569723 6.185962 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178943 6.523633 24 C 4.935946 5.559441 7.037312 5.324594 3.581297 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165647 6.695167 8.331526 6.599633 4.727129 27 C 5.214503 5.811728 7.050164 5.366744 4.117580 28 C 7.356297 7.822889 9.434292 7.673193 5.973911 29 C 6.576289 7.078795 8.319428 6.637652 5.502615 30 C 7.537836 7.995407 9.434193 7.694615 6.303147 31 C 8.912042 9.317539 10.733013 9.000067 7.713592 32 H 1.094573 2.816027 2.629855 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115533 35 H 2.163581 4.177923 3.541200 1.090941 2.740125 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776472 3.743812 39 H 3.754064 3.871603 2.129349 3.632914 4.938599 40 H 5.147719 5.083965 3.426217 5.620475 6.463345 41 H 5.623712 5.711582 3.426257 5.385128 7.023323 42 H 5.082385 2.871508 3.911014 6.383693 5.610262 43 H 4.945875 5.446548 7.187400 5.796310 3.496817 44 H 6.481441 4.456799 5.009816 7.273568 6.979414 45 H 6.352651 6.869990 8.599403 6.907758 4.857680 46 H 4.559826 5.213303 6.203692 4.604357 3.708124 47 H 8.296551 8.725014 10.418669 8.649083 6.871382 48 H 7.039587 7.512593 8.569133 6.966234 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810997 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145550 2.424299 0.000000 21 C 3.731628 4.287555 6.816619 4.489373 4.968114 22 C 6.652304 7.287901 1.372822 8.004550 8.553538 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909681 7.790311 1.469619 9.260198 9.158670 25 C 4.868457 4.321522 7.245381 5.534886 5.046610 26 C 9.121535 9.147841 2.509727 10.486502 10.512988 27 C 8.108496 7.569878 2.479903 9.408998 8.940803 28 C 10.316309 10.141113 3.778348 11.673621 11.519063 29 C 9.428783 8.737539 3.759335 10.712057 10.097864 30 C 10.459651 9.962888 4.270505 11.781722 11.336341 31 C 11.804691 11.180052 5.699207 13.112176 12.543595 32 H 2.737065 3.848248 4.306415 3.965322 4.814158 33 H 4.134940 4.488026 3.615733 5.466168 5.743749 34 H 2.891696 4.127454 4.771044 4.169371 5.121766 35 H 4.557351 3.838210 4.084242 5.576604 4.990207 36 H 3.362634 2.994980 5.340599 4.143314 3.838147 37 H 4.538616 4.624577 4.295117 5.499224 5.569499 38 H 4.017311 2.902304 4.920628 5.072543 4.221580 39 H 3.350989 1.084197 6.601651 3.866640 2.149059 40 H 2.152548 3.865870 8.646619 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659545 4.779518 7.089174 4.344962 5.339375 43 H 7.570607 8.327176 2.219003 8.912163 9.579552 44 H 5.755357 4.870744 7.951392 6.316564 5.500900 45 H 9.244934 9.539860 2.743337 10.612674 10.879385 46 H 7.344948 6.609498 2.665949 8.600250 7.968666 47 H 11.248116 11.171495 4.654610 12.614355 12.548302 48 H 9.768594 8.819933 4.627223 10.996827 10.146699 21 22 23 24 25 21 C 0.000000 22 C 6.865373 0.000000 23 C 5.034214 8.842609 0.000000 24 C 7.809757 2.537811 9.794825 0.000000 25 C 2.087964 7.656292 5.589221 7.938347 0.000000 26 C 8.860936 3.027165 11.096146 1.402481 9.063265 27 C 7.964218 3.773352 9.752130 1.402074 7.737764 28 C 9.897124 4.409801 12.199399 2.423938 9.886051 29 C 9.100132 4.955239 10.985595 2.424430 8.681769 30 C 10.010111 5.216334 12.154660 2.801100 9.716570 31 C 11.236114 6.621422 13.424528 4.229821 10.792496 32 H 4.930143 4.212457 4.835367 5.685515 6.023396 33 H 3.204904 3.814903 6.126655 4.638938 3.869540 34 H 2.645420 4.587720 5.111642 6.034169 4.133730 35 H 6.388393 4.860808 5.730788 4.884355 6.510186 36 H 6.128442 5.779453 4.318539 6.387748 6.558241 37 H 6.990520 4.636660 5.932659 5.352269 7.578215 38 H 3.678117 5.655563 5.122435 5.609572 3.143103 39 H 4.679334 7.269673 3.373134 7.411565 4.271892 40 H 4.997365 8.505790 2.161842 9.976020 6.280263 41 H 5.756662 9.426394 2.144062 9.831605 5.516548 42 H 1.081222 6.931532 5.128257 8.198123 3.147717 43 H 7.601011 1.080640 9.813830 2.947279 8.460989 44 H 3.133525 8.476918 6.176833 8.503692 1.081383 45 H 9.019505 2.730975 11.340577 2.164020 9.448719 46 H 7.351788 4.035937 8.845534 2.145650 7.018443 47 H 10.754743 5.070998 13.190496 3.407457 10.803952 48 H 9.421979 5.897058 11.138257 3.408126 8.776309 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136428 8.072413 7.514960 8.387777 33 H 5.721122 4.944193 6.821081 6.181759 7.024304 34 H 7.062244 6.492045 8.281267 7.799346 8.611922 35 H 6.220045 4.672100 7.159064 5.857743 7.008484 36 H 7.680662 6.352821 8.737944 7.591623 8.703935 37 H 6.509329 5.543305 7.605445 6.793189 7.734003 38 H 6.934316 5.261407 7.787763 6.336980 7.532048 39 H 8.798642 7.011790 9.683943 8.086956 9.371951 40 H 11.143490 10.233287 12.379578 11.563773 12.577493 41 H 11.211144 9.483316 12.144322 10.562413 11.853848 42 H 9.180931 8.513972 10.297768 9.706034 10.541607 43 H 2.920384 4.319171 4.255578 5.319338 5.297540 44 H 9.627760 8.152969 10.338823 8.975378 10.043376 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084749 3.408246 2.158092 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341308 3.261745 0.000000 34 H 9.973357 2.603377 1.780094 0.000000 35 H 8.249924 3.058834 4.249789 4.735871 0.000000 36 H 9.982309 2.499366 4.712257 4.526216 1.776515 37 H 9.042511 2.476769 4.853558 4.871830 1.774490 38 H 8.699063 4.031752 2.587880 3.459652 3.476232 39 H 10.520376 4.305857 4.524070 4.585746 3.527392 40 H 13.934698 4.492634 6.144181 4.649093 6.449382 41 H 12.998072 5.792897 6.597535 6.122850 5.550081 42 H 11.814038 4.889320 3.590346 2.545344 6.820987 43 H 6.631975 5.145994 4.654055 5.368058 5.917947 44 H 11.022271 6.955343 4.763076 5.185874 7.106257 45 H 4.580463 6.837746 5.915681 7.074697 6.688154 46 H 4.597401 5.567251 4.465478 5.991529 3.809933 47 H 2.673269 8.950979 7.705381 9.117812 8.180203 48 H 2.674341 8.044100 6.678975 8.328878 6.072674 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977417 4.811925 0.000000 39 H 3.143791 4.689565 2.417421 0.000000 40 H 4.950469 6.148082 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392288 7.163625 4.507818 5.346330 4.632113 43 H 6.816166 5.599040 6.648987 8.330262 9.345323 44 H 7.241568 8.324757 3.667312 4.655989 7.096514 45 H 7.994205 6.725741 7.455407 9.302787 11.180634 46 H 5.517966 4.926158 4.358828 5.995204 9.476979 47 H 9.725459 8.521598 8.815290 10.740898 13.282378 48 H 7.835160 7.203304 6.429936 8.063325 11.906440 41 42 43 44 45 41 H 0.000000 42 H 6.217336 0.000000 43 H 10.471577 7.594975 0.000000 44 H 5.780933 4.164695 9.283715 0.000000 45 H 11.649246 9.216761 2.258560 10.095822 0.000000 46 H 8.464612 7.965510 4.788846 7.408660 4.295500 47 H 13.195290 11.108122 4.705748 11.263765 2.454264 48 H 10.506720 10.117311 6.341167 8.950952 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321491335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3391 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000534 -0.000002343 -0.000001507 2 9 0.000000290 -0.000001773 -0.000000288 3 9 -0.000000240 0.000000967 0.000000208 4 8 -0.000000212 0.000001039 0.000000450 5 7 -0.000000070 -0.000000736 0.000002431 6 7 0.000000169 -0.000000211 -0.000001149 7 7 -0.000000127 0.000000269 0.000002768 8 7 -0.000000062 -0.000000971 0.000004145 9 7 -0.000000421 0.000001820 -0.000000431 10 6 -0.000000060 0.000000038 0.000000166 11 6 0.000000037 -0.000000335 -0.000001278 12 6 0.000000201 -0.000001095 0.000001013 13 6 -0.000000105 0.000000250 0.000000180 14 6 -0.000000079 0.000000801 -0.000002082 15 6 0.000000199 -0.000000698 -0.000001227 16 6 0.000000159 -0.000000544 -0.000000174 17 6 -0.000000210 0.000001444 0.000000489 18 6 0.000000230 -0.000000874 -0.000001165 19 6 0.000000047 -0.000000419 -0.000000071 20 6 -0.000000339 0.000001709 0.000000404 21 6 0.000000074 -0.000001289 0.000002895 22 6 0.000000391 -0.000002039 -0.000001534 23 6 -0.000000109 0.000000751 0.000000375 24 6 0.000000135 -0.000000311 -0.000001022 25 6 -0.000000185 0.000000231 0.000003932 26 6 0.000000185 -0.000000916 -0.000001339 27 6 -0.000000174 0.000000892 -0.000000703 28 6 0.000000016 -0.000000448 -0.000000993 29 6 -0.000000345 0.000001450 -0.000000616 30 6 -0.000000181 0.000000803 -0.000000731 31 6 0.000000103 0.000001496 -0.000000782 32 1 0.000000311 -0.000001030 -0.000001463 33 1 0.000000181 -0.000001070 0.000001084 34 1 0.000000297 -0.000001832 0.000000754 35 1 -0.000000187 0.000001514 -0.000001811 36 1 -0.000000092 0.000001149 -0.000002033 37 1 0.000000052 0.000000518 -0.000003020 38 1 -0.000000275 0.000001172 0.000001354 39 1 -0.000000411 0.000002169 0.000000586 40 1 0.000000242 -0.000001134 -0.000000216 41 1 -0.000000513 0.000002601 0.000000632 42 1 0.000000307 -0.000002198 0.000002638 43 1 0.000000565 -0.000002788 -0.000001684 44 1 -0.000000387 0.000000903 0.000004605 45 1 0.000000430 -0.000001856 -0.000001610 46 1 -0.000000215 0.000001395 -0.000000567 47 1 0.000000264 -0.000000874 -0.000001299 48 1 -0.000000420 0.000002404 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004605 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000045 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 72 DE= 1.02D-10 DEPred=-1.70D-11 R=-6.01D+00 Trust test=-6.01D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00031 0.00163 0.00303 0.00370 0.00541 Eigenvalues --- 0.00574 0.00972 0.01229 0.01504 0.01597 Eigenvalues --- 0.01823 0.01933 0.01987 0.02071 0.02082 Eigenvalues --- 0.02137 0.02145 0.02167 0.02177 0.02195 Eigenvalues --- 0.02197 0.02208 0.02212 0.02239 0.02250 Eigenvalues --- 0.02262 0.02275 0.02284 0.02300 0.02477 Eigenvalues --- 0.02519 0.02567 0.02857 0.02912 0.03877 Eigenvalues --- 0.04900 0.04955 0.05513 0.05616 0.05672 Eigenvalues --- 0.05740 0.05855 0.06433 0.06637 0.06827 Eigenvalues --- 0.07541 0.08182 0.08528 0.09372 0.12417 Eigenvalues --- 0.14519 0.14607 0.15878 0.15977 0.16001 Eigenvalues --- 0.16003 0.16005 0.16007 0.16014 0.16025 Eigenvalues --- 0.16053 0.16111 0.16190 0.16929 0.17365 Eigenvalues --- 0.17641 0.18931 0.20239 0.21955 0.22399 Eigenvalues --- 0.22743 0.23219 0.23478 0.23965 0.24192 Eigenvalues --- 0.24524 0.24714 0.24945 0.25018 0.25101 Eigenvalues --- 0.25536 0.25774 0.25850 0.26304 0.27370 Eigenvalues --- 0.28698 0.29083 0.29901 0.30675 0.31867 Eigenvalues --- 0.32448 0.33150 0.34400 0.34458 0.34473 Eigenvalues --- 0.34577 0.34788 0.34915 0.35172 0.35403 Eigenvalues --- 0.35408 0.35429 0.35481 0.35506 0.35564 Eigenvalues --- 0.35637 0.35656 0.35845 0.36025 0.36210 Eigenvalues --- 0.37556 0.41516 0.41908 0.42604 0.42956 Eigenvalues --- 0.43094 0.44964 0.45677 0.46079 0.46501 Eigenvalues --- 0.46803 0.47556 0.47703 0.47781 0.48336 Eigenvalues --- 0.48804 0.49212 0.50435 0.50930 0.53002 Eigenvalues --- 0.53788 0.54987 0.56708 0.57703 0.61873 Eigenvalues --- 0.66099 0.67499 1.27037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.33901252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45972 0.54028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 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 2.04211 -0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 -0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 -0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 -0.00000 0.00000 0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91960 A19 1.90242 -0.00000 -0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 -0.00000 0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 -0.00000 0.00000 0.00000 1.89467 A25 1.94538 -0.00000 0.00000 -0.00000 0.00000 1.94539 A26 1.90676 0.00000 -0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 -0.00000 0.00000 2.14776 A28 2.10566 -0.00000 -0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 -0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 0.00000 -0.00000 0.00000 0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 0.00000 -0.00000 1.89180 A36 1.98246 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.399364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709249 2.571366 2 9 0 -3.564338 -1.101397 1.742714 3 9 0 -7.000650 -1.092423 -1.427761 4 8 0 -0.861641 0.273350 -1.259776 5 7 0 -2.120112 2.033935 0.719884 6 7 0 1.546559 -1.026230 0.237131 7 7 0 -1.816570 2.732726 -0.393765 8 7 0 -3.499046 3.732973 0.722388 9 7 0 8.638086 0.955651 -1.671415 10 6 0 -1.551100 -0.214857 -0.139020 11 6 0 -0.886720 -1.567959 0.262909 12 6 0 -1.421564 0.801591 1.018307 13 6 0 -3.028170 -0.455070 -0.473509 14 6 0 -0.802795 -2.519036 -0.932071 15 6 0 0.476097 -1.389247 0.874509 16 6 0 -3.962145 -0.883094 0.470032 17 6 0 -3.505822 -0.255405 -1.770192 18 6 0 2.646862 -0.972223 1.061826 19 6 0 -5.298107 -1.104236 0.181628 20 6 0 -4.838128 -0.464442 -2.111036 21 6 0 -3.125365 2.640810 1.368318 22 6 0 2.399014 -1.310546 2.369017 23 6 0 -5.713727 -0.885737 -1.123082 24 6 0 3.941211 -0.567678 0.495448 25 6 0 -2.673281 3.739750 -0.348523 26 6 0 5.121316 -0.598865 1.252637 27 6 0 4.005425 -0.137064 -0.837316 28 6 0 6.329457 -0.207851 0.701078 29 6 0 5.208910 0.255590 -1.400081 30 6 0 6.380273 0.223312 -0.632151 31 6 0 7.625043 0.627021 -1.205572 32 1 0 -1.531935 -2.012257 1.027361 33 1 0 -0.362468 1.029550 1.164189 34 1 0 -1.834816 0.404877 1.945671 35 1 0 -0.143709 -2.105430 -1.696720 36 1 0 -1.792603 -2.678733 -1.367360 37 1 0 -0.405873 -3.486444 -0.613722 38 1 0 -1.052410 1.228946 -1.322042 39 1 0 -2.797162 0.066057 -2.525140 40 1 0 -5.986651 -1.434926 0.949951 41 1 0 -5.197075 -0.306496 -3.121719 42 1 0 -3.540252 2.262334 2.292258 43 1 0 3.081812 -1.342814 3.205993 44 1 0 -2.693217 4.502189 -1.115125 45 1 0 5.103085 -0.937920 2.283171 46 1 0 3.093033 -0.114505 -1.422635 47 1 0 7.237081 -0.236582 1.294437 48 1 0 5.248657 0.588870 -2.431718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740795 4.675493 0.000000 4 O 4.603962 4.267253 6.291342 0.000000 5 N 5.065615 3.600316 6.181111 2.932995 0.000000 6 N 2.560129 5.328573 8.708101 3.119145 4.800222 7 N 5.924160 4.724377 6.524998 2.776759 1.349319 8 N 7.146080 4.941302 6.337888 4.780572 2.188195 9 N 9.347201 12.836934 15.774157 9.533089 11.073384 10 C 3.855027 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361182 2.389480 3.834543 12 C 3.663266 2.955945 6.379399 2.404623 1.447652 13 C 5.009698 2.369992 4.134902 2.417159 2.905838 14 C 3.915620 4.097596 6.379211 2.812166 5.019345 15 C 1.747908 4.142674 7.828811 3.018102 4.299114 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249026 3.613811 3.609941 2.744413 3.655372 18 C 2.535927 6.249744 9.964285 4.387582 5.646056 19 C 6.528531 2.333015 2.342845 4.863911 4.498610 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946974 3.786421 6.064068 4.199546 1.341379 22 C 1.711330 5.999797 10.139861 5.129204 5.858984 23 C 7.487971 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627175 11.121979 5.182232 6.599879 25 C 7.065162 5.348267 6.575772 4.016012 2.087414 26 C 4.701655 8.713971 12.424580 6.547423 7.723583 27 C 4.970654 8.055297 11.063228 4.902575 6.682837 28 C 6.075740 9.988524 13.527977 7.469163 8.741921 29 C 6.288125 9.417455 12.283780 6.072198 7.833986 30 C 6.762372 10.309709 13.468973 7.269231 8.795618 31 C 8.187135 11.699661 14.728094 8.494223 10.032688 32 H 2.769454 2.339243 6.064698 3.302164 4.100264 33 H 3.272974 3.889420 7.435484 2.587782 2.072560 34 H 3.395208 2.302455 6.348842 3.352500 2.058586 35 H 4.378025 4.953634 6.936581 2.522884 5.184639 36 H 4.785778 3.911470 5.444610 3.097267 5.164600 37 H 3.825259 4.606206 7.062937 3.842025 5.932259 38 H 5.199032 4.597065 6.386038 0.976439 2.440790 39 H 6.456628 4.490666 4.496179 2.321714 3.855012 40 H 6.931664 2.570470 2.607493 5.836679 5.199620 41 H 8.349397 5.192342 2.596162 4.753845 5.450067 42 H 5.850894 3.408411 6.088291 4.873188 2.131038 43 H 2.446997 6.809609 11.099118 6.172998 6.681556 44 H 8.000508 6.350297 7.067630 4.610713 3.128576 45 H 4.433103 8.685795 12.660778 7.042557 7.965574 46 H 4.898830 7.437336 10.140945 3.976983 6.031837 47 H 6.776344 10.845252 14.520875 8.507252 9.645850 48 H 7.111681 9.897058 12.404845 6.229666 8.143683 6 7 8 9 10 6 N 0.000000 7 N 5.083150 0.000000 8 N 6.952958 2.253224 0.000000 9 N 7.606587 10.681302 12.678872 0.000000 10 C 3.224175 2.970457 4.485742 10.370045 0.000000 11 C 2.492986 4.448790 5.927499 10.041521 1.560074 12 C 3.572242 2.424718 3.605066 10.414168 1.545752 13 C 4.664695 3.411213 4.380821 11.812140 1.533402 14 C 3.019101 5.375734 7.006756 10.087137 2.549144 15 C 1.297660 4.884209 6.485526 8.865571 2.552637 16 C 5.515483 4.292294 4.646097 12.912498 2.575000 17 C 5.490908 3.698250 4.703208 12.204545 2.546233 18 C 1.376119 5.980603 7.747663 6.861637 4.431537 19 C 6.845336 5.212913 5.189185 14.208955 3.864437 20 C 6.825959 4.722363 5.238294 13.557960 3.841314 21 C 6.045960 2.196891 1.322757 12.266153 3.592382 22 C 2.313537 6.461591 7.933195 7.770892 4.805641 23 C 7.387941 5.367775 5.444544 14.479845 4.329657 24 C 2.451807 6.695925 8.596775 5.392259 5.540083 25 C 6.392543 1.322913 1.352326 11.723833 4.116078 26 C 3.740693 7.870476 9.662123 4.830556 6.826808 27 C 2.826849 6.506002 8.586440 4.832318 5.600772 28 C 4.874537 8.729458 10.589147 3.508879 7.925213 29 C 4.211454 7.517064 9.613822 3.510407 6.892702 30 C 5.067721 8.575676 10.571350 2.591161 7.958759 31 C 6.462399 9.707578 11.709369 1.162439 9.276200 32 H 3.327737 4.961399 6.080313 10.932575 2.142769 33 H 2.954666 2.728084 4.164349 9.436954 2.158644 34 H 4.049799 3.300329 3.916926 11.093617 2.193285 35 H 2.785940 5.282415 7.155230 9.300043 2.825145 36 H 4.056496 5.498396 6.956219 11.049908 2.763663 37 H 3.254012 6.380949 7.966987 10.131343 3.498595 38 H 3.777761 1.925355 4.054118 9.700643 1.932045 39 H 5.262237 3.551823 4.948268 11.501527 2.706502 40 H 7.577888 6.046856 5.739960 15.048898 4.727424 41 H 7.568123 5.301549 5.829046 13.968109 4.711478 42 H 6.396393 3.225999 2.151504 12.873618 4.000539 43 H 3.357286 7.318636 8.674077 7.742366 5.824541 44 H 7.097022 2.102349 2.148838 11.886371 4.950529 45 H 4.104018 8.277757 9.912112 5.632104 7.118147 46 H 2.444923 5.767971 7.928411 5.652853 4.819305 47 H 5.841531 9.676539 11.460761 3.490060 8.904347 48 H 4.841161 7.659426 9.816113 3.492967 7.220744 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157560 3.097309 1.394914 3.824094 4.485285 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438513 5.901753 4.274154 2.218382 19 C 4.436438 4.399977 2.450151 4.842501 5.822607 20 C 4.739936 4.802972 2.440806 4.679233 6.165203 21 C 4.893587 2.531437 3.603643 6.108202 5.427313 22 C 3.911266 4.569722 6.185961 4.754915 2.436670 23 C 5.068175 5.084810 2.796361 5.178939 6.523635 24 C 4.935945 5.559463 7.037317 5.324586 3.581296 25 C 5.633598 3.473874 4.211660 6.558327 6.141742 26 C 6.165647 6.695182 8.331529 6.599629 4.727129 27 C 5.214503 5.811766 7.050173 5.366727 4.117580 28 C 7.356296 7.822911 9.434297 7.673186 5.973911 29 C 6.576289 7.078835 8.319439 6.637634 5.502615 30 C 7.537835 7.995440 9.434201 7.694601 6.303147 31 C 8.912041 9.317575 10.733023 9.000052 7.713592 32 H 1.094573 2.816026 2.629860 2.151243 2.108007 33 H 2.798964 1.093128 3.462963 4.144956 2.576371 34 H 2.760916 1.090029 2.831260 4.230335 3.115539 35 H 2.163581 4.177924 3.541193 1.090941 2.740127 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776474 3.743808 39 H 3.754065 3.871601 2.129349 3.632915 4.938597 40 H 5.147720 5.083965 3.426217 5.620468 6.463349 41 H 5.623713 5.711581 3.426257 5.385126 7.023322 42 H 5.082384 2.871509 3.911007 6.383688 5.610268 43 H 4.945875 5.446544 7.187399 5.796314 3.496817 44 H 6.481443 4.456799 5.009818 7.273569 6.979414 45 H 6.352651 6.869995 8.599404 6.907759 4.857680 46 H 4.559826 5.213349 6.203704 4.604335 3.708125 47 H 8.296551 8.725032 10.418673 8.649078 6.871382 48 H 7.039586 7.512641 8.569146 6.966211 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636049 6.810996 0.000000 19 C 1.384513 2.782517 7.994668 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731624 4.287546 6.816637 4.489367 4.968104 22 C 6.652308 7.287898 1.372822 8.004556 8.553537 23 C 2.367712 2.385564 8.641803 1.386632 1.385719 24 C 7.909689 7.790311 1.469619 9.260205 9.158669 25 C 4.868459 4.321520 7.245391 5.534888 5.046608 26 C 9.121542 9.147839 2.509727 10.486508 10.512987 27 C 8.108508 7.569881 2.479904 9.409006 8.940804 28 C 10.316318 10.141112 3.778348 11.673628 11.519062 29 C 9.428796 8.737543 3.759335 10.712066 10.097865 30 C 10.459663 9.962890 4.270505 11.781731 11.336340 31 C 11.804704 11.180055 5.699207 13.112185 12.543595 32 H 2.737070 3.848254 4.306414 3.965328 4.814165 33 H 4.134941 4.488025 3.615749 5.466169 5.743748 34 H 2.891697 4.127453 4.771061 4.169372 5.121765 35 H 4.557343 3.838201 4.084240 5.576594 4.990197 36 H 3.362625 2.994981 5.340596 4.143304 3.838146 37 H 4.538615 4.624577 4.295108 5.499223 5.569500 38 H 4.017312 2.902303 4.920628 5.072544 4.221579 39 H 3.350989 1.084197 6.601646 3.866640 2.149059 40 H 2.152548 3.865870 8.646626 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659538 4.779507 7.089196 4.344952 5.339362 43 H 7.570612 8.327172 2.219003 8.912169 9.579551 44 H 5.755360 4.870744 7.951399 6.316567 5.500900 45 H 9.244939 9.539857 2.743337 10.612679 10.879382 46 H 7.344961 6.609503 2.665950 8.600259 7.968667 47 H 11.248124 11.171494 4.654609 12.614362 12.548300 48 H 9.768609 8.819939 4.627223 10.996837 10.146701 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034206 8.842612 0.000000 24 C 7.809788 2.537811 9.794827 0.000000 25 C 2.087964 7.656284 5.589221 7.938371 0.000000 26 C 8.860960 3.027165 11.096148 1.402481 9.063279 27 C 7.964268 3.773352 9.752133 1.402074 7.737811 28 C 9.897158 4.409801 12.199401 2.423938 9.886076 29 C 9.100190 4.955240 10.985598 2.424430 8.681825 30 C 10.010160 5.216335 12.154663 2.801100 9.716615 31 C 11.236170 6.621422 13.424531 4.229822 10.792548 32 H 4.930142 4.212457 4.835374 5.685514 6.023397 33 H 3.204906 3.814898 6.126655 4.638967 3.869540 34 H 2.645420 4.587724 5.111642 6.034194 4.133730 35 H 6.388389 4.860813 5.730777 4.884349 6.510184 36 H 6.128436 5.779455 4.318533 6.387741 6.558243 37 H 6.990519 4.636664 5.932659 5.352251 7.578215 38 H 3.678116 5.655552 5.122435 5.609580 3.143103 39 H 4.679325 7.269666 3.373134 7.411561 4.271889 40 H 4.997360 8.505797 2.161842 9.976028 6.280265 41 H 5.756651 9.426392 2.144062 9.831602 5.516545 42 H 1.081221 6.931540 5.128244 8.198157 3.147717 43 H 7.601010 1.080640 9.813833 2.947279 8.460977 44 H 3.133524 8.476907 6.176835 8.503713 1.081383 45 H 9.019515 2.730975 11.340578 2.164020 9.448719 46 H 7.351846 4.035938 8.845538 2.145650 7.018502 47 H 10.754772 5.070997 13.190498 3.407457 10.803972 48 H 9.422047 5.897059 11.138261 3.408126 8.776380 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136426 8.072411 7.514958 8.387775 33 H 5.721141 4.944240 6.821107 6.181809 7.024344 34 H 7.062263 6.492082 8.281292 7.799386 8.611957 35 H 6.220043 4.672083 7.159059 5.857726 7.008473 36 H 7.680658 6.352807 8.737938 7.591608 8.703924 37 H 6.509318 5.543274 7.605428 6.793156 7.733977 38 H 6.934317 5.261430 7.787770 6.337006 7.532066 39 H 8.798636 7.011790 9.683939 8.086957 9.371949 40 H 11.143498 10.233296 12.379587 11.563783 12.577503 41 H 11.211140 9.483312 12.144318 10.562410 11.853844 42 H 9.180960 8.514023 10.297807 9.706093 10.541659 43 H 2.920383 4.319171 4.255577 5.319338 5.297540 44 H 9.627771 8.153016 10.338846 8.975435 10.043420 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341351 3.261742 0.000000 34 H 9.973395 2.603376 1.780094 0.000000 35 H 8.249911 3.058834 4.249795 4.735873 0.000000 36 H 9.982296 2.499365 4.712260 4.526214 1.776515 37 H 9.042483 2.476771 4.853560 4.871832 1.774489 38 H 8.699085 4.031753 2.587880 3.459652 3.476231 39 H 10.520375 4.305862 4.524069 4.585745 3.527385 40 H 13.934709 4.492638 6.144181 4.649093 6.449372 41 H 12.998068 5.792904 6.597533 6.122849 5.550071 42 H 11.814096 4.889318 3.590349 2.545345 6.820983 43 H 6.631976 5.145994 4.654046 5.368060 5.917953 44 H 11.022323 6.955346 4.763075 5.185874 7.106256 45 H 4.580463 6.837745 5.915686 7.074707 6.688159 46 H 4.597401 5.567249 4.465535 5.991571 3.809909 47 H 2.673270 8.950977 7.705401 9.117833 8.180201 48 H 2.674341 8.044098 6.679033 8.328924 6.072651 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977423 4.811925 0.000000 39 H 3.143798 4.689567 2.417419 0.000000 40 H 4.950457 6.148079 6.050197 4.949954 0.000000 41 H 4.505077 6.273574 4.772281 2.500857 4.298288 42 H 6.392279 7.163623 4.507816 5.346320 4.632104 43 H 6.816169 5.599046 6.648973 8.330254 9.345332 44 H 7.241573 8.324758 3.667313 4.655987 7.096519 45 H 7.994206 6.725740 7.455400 9.302781 11.180641 46 H 5.517949 4.926119 4.358862 5.995207 9.476989 47 H 9.725454 8.521585 8.815294 10.740893 13.282386 48 H 7.835141 7.203263 6.429971 8.063328 11.906451 41 42 43 44 45 41 H 0.000000 42 H 6.217322 0.000000 43 H 10.471574 7.594981 0.000000 44 H 5.780932 4.164694 9.283700 0.000000 45 H 11.649242 9.216778 2.258558 10.095818 0.000000 46 H 8.464610 7.965567 4.788848 7.408719 4.295500 47 H 13.195285 11.108156 4.705747 11.263781 2.454263 48 H 10.506717 10.117379 6.341168 8.951026 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758246 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7314809831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 404. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3338 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 404. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1622 757. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000476 -0.000002292 -0.000001695 2 9 0.000000391 -0.000001705 -0.000000388 3 9 -0.000000150 0.000000999 0.000000288 4 8 -0.000000225 0.000001142 0.000000499 5 7 0.000000056 -0.000000757 0.000002152 6 7 0.000000062 -0.000000089 -0.000001067 7 7 -0.000000196 0.000000289 0.000002845 8 7 -0.000000037 -0.000000728 0.000003963 9 7 -0.000000242 0.000001879 -0.000000523 10 6 0.000000025 0.000000054 0.000000087 11 6 0.000000142 -0.000000210 -0.000001145 12 6 0.000000082 -0.000000935 0.000001040 13 6 -0.000000010 0.000000317 0.000000181 14 6 -0.000000008 0.000000784 -0.000002057 15 6 0.000000172 -0.000000921 -0.000001255 16 6 0.000000074 -0.000000693 0.000000059 17 6 -0.000000347 0.000001445 0.000000376 18 6 0.000000204 -0.000000885 -0.000001330 19 6 0.000000110 -0.000000383 -0.000000014 20 6 -0.000000342 0.000001670 0.000000504 21 6 0.000000151 -0.000001464 0.000003134 22 6 0.000000512 -0.000002062 -0.000001466 23 6 -0.000000186 0.000000765 0.000000059 24 6 0.000000097 -0.000000293 -0.000001137 25 6 -0.000000189 0.000000131 0.000003886 26 6 0.000000186 -0.000000963 -0.000001298 27 6 -0.000000133 0.000000885 -0.000000612 28 6 0.000000224 -0.000000355 -0.000001190 29 6 -0.000000234 0.000001484 -0.000000563 30 6 -0.000000135 0.000000806 -0.000000774 31 6 -0.000000316 0.000001378 -0.000000540 32 1 0.000000182 -0.000000997 -0.000001503 33 1 0.000000120 -0.000001095 0.000001066 34 1 0.000000301 -0.000001894 0.000000763 35 1 -0.000000205 0.000001511 -0.000001787 36 1 -0.000000139 0.000001145 -0.000002067 37 1 0.000000037 0.000000523 -0.000002996 38 1 -0.000000252 0.000001090 0.000001398 39 1 -0.000000435 0.000002135 0.000000619 40 1 0.000000188 -0.000001125 -0.000000250 41 1 -0.000000490 0.000002584 0.000000695 42 1 0.000000261 -0.000002291 0.000002783 43 1 0.000000593 -0.000002790 -0.000001616 44 1 -0.000000356 0.000000856 0.000004590 45 1 0.000000412 -0.000001877 -0.000001627 46 1 -0.000000236 0.000001405 -0.000000512 47 1 0.000000216 -0.000000887 -0.000001362 48 1 -0.000000412 0.000002410 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004590 RMS 0.000001254 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 0.000000035 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= -1.60D-10 DEPred=-1.40D-11 R= 1.14D+01 Trust test= 1.14D+01 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00059 0.00201 0.00291 0.00344 0.00471 Eigenvalues --- 0.00556 0.00969 0.01208 0.01472 0.01594 Eigenvalues --- 0.01813 0.01877 0.01950 0.02069 0.02083 Eigenvalues --- 0.02134 0.02139 0.02152 0.02175 0.02193 Eigenvalues --- 0.02196 0.02206 0.02212 0.02237 0.02247 Eigenvalues --- 0.02264 0.02271 0.02278 0.02293 0.02457 Eigenvalues --- 0.02517 0.02570 0.02858 0.02927 0.03832 Eigenvalues --- 0.04688 0.04940 0.05493 0.05608 0.05669 Eigenvalues --- 0.05743 0.05821 0.06345 0.06574 0.06762 Eigenvalues --- 0.07284 0.07983 0.08445 0.09315 0.11784 Eigenvalues --- 0.13530 0.14431 0.15862 0.15960 0.15990 Eigenvalues --- 0.16001 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16034 0.16067 0.16120 0.16824 0.17385 Eigenvalues --- 0.17543 0.18826 0.19965 0.21938 0.22380 Eigenvalues --- 0.22712 0.23095 0.23438 0.23792 0.24160 Eigenvalues --- 0.24436 0.24705 0.24935 0.25006 0.25062 Eigenvalues --- 0.25189 0.25740 0.25842 0.26289 0.27338 Eigenvalues --- 0.28573 0.29095 0.29897 0.30537 0.31634 Eigenvalues --- 0.32289 0.33024 0.34358 0.34412 0.34466 Eigenvalues --- 0.34520 0.34779 0.34807 0.34996 0.35190 Eigenvalues --- 0.35404 0.35418 0.35466 0.35507 0.35553 Eigenvalues --- 0.35624 0.35652 0.35856 0.36027 0.36190 Eigenvalues --- 0.36830 0.41222 0.41858 0.42444 0.42763 Eigenvalues --- 0.42978 0.44743 0.45074 0.45771 0.46462 Eigenvalues --- 0.46741 0.46937 0.47565 0.47699 0.47797 Eigenvalues --- 0.48731 0.48869 0.50303 0.50849 0.52551 Eigenvalues --- 0.53608 0.54440 0.56343 0.57767 0.61508 Eigenvalues --- 0.66035 0.67190 1.26424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.86540906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61174 0.38826 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 -0.00000 0.00000 0.00000 2.60049 R12 2.49994 -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 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.978731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709270 2.571361 2 9 0 -3.564333 -1.101388 1.742718 3 9 0 -7.000655 -1.092415 -1.427747 4 8 0 -0.861641 0.273340 -1.259784 5 7 0 -2.120101 2.033934 0.719875 6 7 0 1.546556 -1.026233 0.237131 7 7 0 -1.816561 2.732720 -0.393778 8 7 0 -3.499027 3.732978 0.722380 9 7 0 8.638078 0.955680 -1.671403 10 6 0 -1.551099 -0.214861 -0.139025 11 6 0 -0.886723 -1.567964 0.262906 12 6 0 -1.421555 0.801589 1.018299 13 6 0 -3.028170 -0.455071 -0.473509 14 6 0 -0.802800 -2.519045 -0.932072 15 6 0 0.476094 -1.389256 0.874506 16 6 0 -3.962144 -0.883088 0.470037 17 6 0 -3.505826 -0.255410 -1.770191 18 6 0 2.646859 -0.972231 1.061825 19 6 0 -5.298108 -1.104228 0.181637 20 6 0 -4.838133 -0.464444 -2.111031 21 6 0 -3.125347 2.640816 1.368313 22 6 0 2.399012 -1.310564 2.369014 23 6 0 -5.713731 -0.885732 -1.123072 24 6 0 3.941208 -0.567679 0.495450 25 6 0 -2.673268 3.739748 -0.348535 26 6 0 5.121313 -0.598869 1.252638 27 6 0 4.005420 -0.137053 -0.837310 28 6 0 6.329453 -0.207848 0.701082 29 6 0 5.208904 0.255608 -1.400073 30 6 0 6.380266 0.223326 -0.632143 31 6 0 7.625036 0.627043 -1.205562 32 1 0 -1.531939 -2.012259 1.027359 33 1 0 -0.362459 1.029544 1.164177 34 1 0 -1.834806 0.404878 1.945665 35 1 0 -0.143712 -2.105443 -1.696720 36 1 0 -1.792608 -2.678738 -1.367362 37 1 0 -0.405883 -3.486453 -0.613720 38 1 0 -1.052408 1.228936 -1.322052 39 1 0 -2.797167 0.066047 -2.525142 40 1 0 -5.986650 -1.434912 0.949963 41 1 0 -5.197083 -0.306500 -3.121713 42 1 0 -3.540230 2.262345 2.292256 43 1 0 3.081811 -1.342836 3.205990 44 1 0 -2.693206 4.502184 -1.115140 45 1 0 5.103084 -0.937933 2.283169 46 1 0 3.093027 -0.114491 -1.422628 47 1 0 7.237077 -0.236582 1.294440 48 1 0 5.248649 0.588897 -2.431707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432248 0.000000 3 F 8.740791 4.675493 0.000000 4 O 4.603969 4.267252 6.291343 0.000000 5 N 5.065624 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328567 8.708100 3.119143 4.800212 7 N 5.924171 4.724374 6.524996 2.776758 1.349319 8 N 7.146089 4.941301 6.337891 4.780573 2.188195 9 N 9.347201 12.836922 15.774157 9.533083 11.073357 10 C 3.855032 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663274 2.955943 6.379400 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417160 2.905839 14 C 3.915615 4.097599 6.379214 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299113 16 C 5.222580 1.351158 3.588586 3.733996 3.458983 17 C 6.249028 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249736 9.964283 4.387583 5.646048 19 C 6.528528 2.333015 2.342845 4.863911 4.498610 20 C 7.393881 4.108485 2.353237 4.132970 4.652270 21 C 5.946982 3.786420 6.064073 4.199547 1.341379 22 C 1.711330 5.999791 10.139858 5.129209 5.858985 23 C 7.487969 3.588757 1.338551 4.990483 4.983481 24 C 3.976784 7.627166 11.121978 5.182231 6.599865 25 C 7.065172 5.348265 6.575772 4.016012 2.087414 26 C 4.701655 8.713963 12.424579 6.547423 7.723572 27 C 4.970654 8.055287 11.063228 4.902570 6.682815 28 C 6.075740 9.988514 13.527977 7.469161 8.741905 29 C 6.288125 9.417444 12.283780 6.072191 7.833960 30 C 6.762372 10.309699 13.468972 7.269227 8.795595 31 C 8.187135 11.699650 14.728093 8.494217 10.032663 32 H 2.769453 2.339241 6.064694 3.302164 4.100263 33 H 3.272987 3.889419 7.435484 2.587782 2.072561 34 H 3.395214 2.302453 6.348842 3.352500 2.058586 35 H 4.378020 4.953636 6.936587 2.522884 5.184639 36 H 4.785775 3.911475 5.444614 3.097263 5.164599 37 H 3.825250 4.606207 7.062937 3.842026 5.932258 38 H 5.199041 4.597063 6.386038 0.976439 2.440790 39 H 6.456631 4.490666 4.496179 2.321715 3.855014 40 H 6.931660 2.570471 2.607492 5.836680 5.199619 41 H 8.349397 5.192342 2.596162 4.753846 5.450069 42 H 5.850899 3.408412 6.088298 4.873189 2.131038 43 H 2.446997 6.809603 11.099115 6.173004 6.681559 44 H 8.000519 6.350294 7.067629 4.610712 3.128576 45 H 4.433104 8.685788 12.660776 7.042559 7.965568 46 H 4.898829 7.437326 10.140945 3.976975 6.031811 47 H 6.776344 10.845243 14.520874 8.507251 9.645836 48 H 7.111680 9.897047 12.404846 6.229657 8.143652 6 7 8 9 10 6 N 0.000000 7 N 5.083142 0.000000 8 N 6.952947 2.253224 0.000000 9 N 7.606587 10.681277 12.678837 0.000000 10 C 3.224171 2.970455 4.485742 10.370037 0.000000 11 C 2.492986 4.448788 5.927499 10.041521 1.560074 12 C 3.572232 2.424718 3.605066 10.414147 1.545752 13 C 4.664692 3.411211 4.380823 11.812134 1.533402 14 C 3.019105 5.375733 7.006757 10.087145 2.549144 15 C 1.297660 4.884210 6.485524 8.865571 2.552638 16 C 5.515479 4.292292 4.646098 12.912491 2.575000 17 C 5.490908 3.698249 4.703211 12.204544 2.546233 18 C 1.376119 5.980599 7.747654 6.861638 4.431535 19 C 6.845333 5.212910 5.189187 14.208950 3.864437 20 C 6.825960 4.722362 5.238299 13.557960 3.841314 21 C 6.045948 2.196891 1.322757 12.266120 3.592383 22 C 2.313537 6.461596 7.933196 7.770892 4.805642 23 C 7.387940 5.367774 5.444547 14.479844 4.329657 24 C 2.451807 6.695914 8.596758 5.392259 5.540078 25 C 6.392534 1.322913 1.352326 11.723803 4.116077 26 C 3.740693 7.870468 9.662109 4.830556 6.826805 27 C 2.826849 6.505981 8.586414 4.832318 5.600764 28 C 4.874537 8.729445 10.589126 3.508879 7.925208 29 C 4.211454 7.517039 9.613791 3.510407 6.892693 30 C 5.067721 8.575655 10.571321 2.591161 7.958751 31 C 6.462399 9.707555 11.709337 1.162439 9.276192 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954653 2.728085 4.164349 9.436929 2.158644 34 H 4.049787 3.300329 3.916926 11.093595 2.193285 35 H 2.785943 5.282415 7.155233 9.300051 2.825146 36 H 4.056499 5.498392 6.956220 11.049916 2.763662 37 H 3.254020 6.380948 7.966988 10.131361 3.498595 38 H 3.777757 1.925354 4.054118 9.700630 1.932044 39 H 5.262239 3.551822 4.948272 11.501528 2.706502 40 H 7.577885 6.046854 5.739961 15.048892 4.727424 41 H 7.568124 5.301548 5.829051 13.968112 4.711478 42 H 6.396380 3.225999 2.151504 12.873583 4.000540 43 H 3.357286 7.318643 8.674079 7.742366 5.824543 44 H 7.097014 2.102349 2.148838 11.886341 4.950528 45 H 4.104018 8.277755 9.912103 5.632104 7.118146 46 H 2.444922 5.767945 7.928383 5.652853 4.819295 47 H 5.841531 9.676529 11.460742 3.490059 8.904343 48 H 4.841161 7.659395 9.816076 3.492967 7.220733 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438505 5.901751 4.274156 2.218382 19 C 4.436437 4.399977 2.450151 4.842504 5.822604 20 C 4.739935 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569722 6.185961 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935946 5.559451 7.037314 5.324591 3.581297 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165647 6.695172 8.331527 6.599633 4.727129 27 C 5.214503 5.811746 7.050169 5.366735 4.117580 28 C 7.356297 7.822897 9.434294 7.673191 5.973911 29 C 6.576289 7.078814 8.319434 6.637643 5.502615 30 C 7.537835 7.995422 9.434197 7.694609 6.303147 31 C 8.912042 9.317555 10.733018 9.000061 7.713593 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177924 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620471 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871508 3.911011 6.383690 5.610265 43 H 4.945875 5.446546 7.187399 5.796312 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352652 6.869989 8.599403 6.907761 4.857680 46 H 4.559826 5.213327 6.203698 4.604345 3.708124 47 H 8.296552 8.725020 10.418670 8.649083 6.871382 48 H 7.039586 7.512616 8.569140 6.966222 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810997 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287551 6.816627 4.489370 4.968109 22 C 6.652305 7.287900 1.372822 8.004552 8.553537 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790311 1.469619 9.260201 9.158670 25 C 4.868457 4.321521 7.245385 5.534886 5.046609 26 C 9.121537 9.147840 2.509727 10.486504 10.512988 27 C 8.108502 7.569880 2.479903 9.409002 8.940804 28 C 10.316313 10.141112 3.778348 11.673624 11.519063 29 C 9.428789 8.737542 3.759335 10.712061 10.097865 30 C 10.459656 9.962889 4.270505 11.781726 11.336341 31 C 11.804697 11.180054 5.699207 13.112180 12.543596 32 H 2.737066 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615740 5.466168 5.743749 34 H 2.891696 4.127453 4.771051 4.169371 5.121765 35 H 4.557347 3.838207 4.084241 5.576599 4.990203 36 H 3.362630 2.994980 5.340598 4.143309 3.838146 37 H 4.538615 4.624577 4.295114 5.499223 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659542 4.779513 7.089183 4.344958 5.339369 43 H 7.570609 8.327174 2.219003 8.912165 9.579551 44 H 5.755358 4.870743 7.951395 6.316565 5.500900 45 H 9.244935 9.539858 2.743337 10.612675 10.879383 46 H 7.344954 6.609501 2.665950 8.600255 7.968667 47 H 11.248119 11.171494 4.654610 12.614357 12.548301 48 H 9.768601 8.819937 4.627223 10.996833 10.146701 21 22 23 24 25 21 C 0.000000 22 C 6.865373 0.000000 23 C 5.034210 8.842610 0.000000 24 C 7.809771 2.537811 9.794826 0.000000 25 C 2.087964 7.656288 5.589221 7.938358 0.000000 26 C 8.860944 3.027165 11.096147 1.402481 9.063269 27 C 7.964243 3.773352 9.752132 1.402074 7.737788 28 C 9.897137 4.409801 12.199399 2.423938 9.886060 29 C 9.100160 4.955240 10.985597 2.424430 8.681797 30 C 10.010133 5.216335 12.154662 2.801100 9.716591 31 C 11.236140 6.621422 13.424530 4.229822 10.792520 32 H 4.930142 4.212457 4.835370 5.685515 6.023396 33 H 3.204905 3.814900 6.126655 4.638951 3.869540 34 H 2.645420 4.587721 5.111642 6.034180 4.133730 35 H 6.388392 4.860810 5.730784 4.884353 6.510185 36 H 6.128439 5.779454 4.318536 6.387745 6.558242 37 H 6.990519 4.636662 5.932659 5.352262 7.578215 38 H 3.678117 5.655557 5.122436 5.609576 3.143103 39 H 4.679330 7.269670 3.373134 7.411564 4.271890 40 H 4.997363 8.505792 2.161842 9.976023 6.280263 41 H 5.756657 9.426393 2.144062 9.831604 5.516546 42 H 1.081221 6.931535 5.128251 8.198138 3.147717 43 H 7.601010 1.080640 9.813831 2.947279 8.460984 44 H 3.133524 8.476913 6.176833 8.503702 1.081383 45 H 9.019505 2.730975 11.340577 2.164020 9.448715 46 H 7.351818 4.035938 8.845537 2.145650 7.018474 47 H 10.754753 5.070998 13.190497 3.407457 10.803958 48 H 9.422013 5.897059 11.138260 3.408126 8.776345 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136427 8.072413 7.514959 8.387776 33 H 5.721128 4.944216 6.821091 6.181783 7.024322 34 H 7.062251 6.492063 8.281277 7.799365 8.611938 35 H 6.220045 4.672091 7.159063 5.857734 7.008479 36 H 7.680661 6.352814 8.737942 7.591616 8.703930 37 H 6.509326 5.543290 7.605439 6.793173 7.733992 38 H 6.934315 5.261419 7.787765 6.336993 7.532057 39 H 8.798640 7.011791 9.683942 8.086957 9.371951 40 H 11.143493 10.233291 12.379581 11.563778 12.577497 41 H 11.211142 9.483315 12.144320 10.562413 11.853847 42 H 9.180941 8.513996 10.297783 9.706062 10.541630 43 H 2.920383 4.319171 4.255577 5.319338 5.297541 44 H 9.627763 8.152993 10.338831 8.975407 10.043396 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341327 3.261744 0.000000 34 H 9.973374 2.603377 1.780094 0.000000 35 H 8.249918 3.058834 4.249792 4.735872 0.000000 36 H 9.982304 2.499366 4.712258 4.526215 1.776515 37 H 9.042499 2.476770 4.853559 4.871830 1.774490 38 H 8.699073 4.031752 2.587880 3.459652 3.476232 39 H 10.520376 4.305859 4.524070 4.585746 3.527389 40 H 13.934703 4.492635 6.144181 4.649093 6.449378 41 H 12.998071 5.792900 6.597534 6.122850 5.550077 42 H 11.814064 4.889319 3.590347 2.545345 6.820985 43 H 6.631976 5.145994 4.654050 5.368058 5.917950 44 H 11.022295 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837746 5.915680 7.074699 6.688158 46 H 4.597401 5.567250 4.465507 5.991550 3.809920 47 H 2.673269 8.950978 7.705388 9.117819 8.180204 48 H 2.674341 8.044099 6.679003 8.328900 6.072663 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950463 6.148080 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392284 7.163624 4.507817 5.346325 4.632109 43 H 6.816168 5.599043 6.648980 8.330259 9.345326 44 H 7.241570 8.324757 3.667312 4.655988 7.096516 45 H 7.994207 6.725744 7.455402 9.302784 11.180636 46 H 5.517957 4.926137 4.358846 5.995207 9.476984 47 H 9.725458 8.521595 8.815290 10.740896 13.282380 48 H 7.835150 7.203284 6.429954 8.063328 11.906446 41 42 43 44 45 41 H 0.000000 42 H 6.217330 0.000000 43 H 10.471576 7.594977 0.000000 44 H 5.780932 4.164694 9.283708 0.000000 45 H 11.649244 9.216764 2.258559 10.095816 0.000000 46 H 8.464613 7.965539 4.788847 7.408692 4.295500 47 H 13.195288 11.108134 4.705747 11.263769 2.454263 48 H 10.506720 10.117344 6.341167 8.950990 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318714101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1498. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2854 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2315 1692. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000323 -0.000002301 -0.000001645 2 9 0.000000307 -0.000001754 -0.000000364 3 9 -0.000000148 0.000000975 0.000000265 4 8 -0.000000268 0.000001109 0.000000471 5 7 0.000000309 -0.000000760 0.000001919 6 7 -0.000000128 -0.000000301 -0.000000886 7 7 -0.000000350 0.000000294 0.000003134 8 7 -0.000000130 -0.000000515 0.000003856 9 7 -0.000000340 0.000001841 -0.000000473 10 6 0.000000161 0.000000073 0.000000170 11 6 0.000000283 -0.000000338 -0.000001040 12 6 0.000000121 -0.000000896 0.000001055 13 6 0.000000021 0.000000331 0.000000044 14 6 -0.000000032 0.000000778 -0.000002070 15 6 0.000000336 -0.000000704 -0.000001405 16 6 0.000000126 -0.000000672 0.000000255 17 6 -0.000000466 0.000001454 0.000000220 18 6 0.000000242 -0.000000790 -0.000001459 19 6 -0.000000042 -0.000000427 -0.000000099 20 6 -0.000000323 0.000001676 0.000000556 21 6 0.000000143 -0.000001554 0.000003034 22 6 0.000000521 -0.000002058 -0.000001492 23 6 -0.000000086 0.000000820 0.000000039 24 6 0.000000061 -0.000000283 -0.000001141 25 6 -0.000000109 0.000000006 0.000003917 26 6 0.000000179 -0.000000933 -0.000001324 27 6 -0.000000123 0.000000897 -0.000000657 28 6 0.000000129 -0.000000425 -0.000001039 29 6 -0.000000398 0.000001437 -0.000000567 30 6 -0.000000202 0.000000803 -0.000000778 31 6 -0.000000038 0.000001454 -0.000000693 32 1 0.000000240 -0.000001010 -0.000001508 33 1 0.000000097 -0.000001107 0.000001073 34 1 0.000000280 -0.000001884 0.000000777 35 1 -0.000000201 0.000001512 -0.000001807 36 1 -0.000000138 0.000001138 -0.000002064 37 1 0.000000031 0.000000542 -0.000003028 38 1 -0.000000266 0.000001106 0.000001365 39 1 -0.000000408 0.000002156 0.000000646 40 1 0.000000220 -0.000001145 -0.000000197 41 1 -0.000000479 0.000002589 0.000000720 42 1 0.000000195 -0.000002279 0.000002844 43 1 0.000000646 -0.000002792 -0.000001569 44 1 -0.000000393 0.000000891 0.000004634 45 1 0.000000427 -0.000001874 -0.000001581 46 1 -0.000000186 0.000001402 -0.000000521 47 1 0.000000258 -0.000000883 -0.000001319 48 1 -0.000000403 0.000002403 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004634 RMS 0.000001255 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 0.000000057 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= 1.28D-10 DEPred=-4.98D-12 R=-2.58D+01 Trust test=-2.58D+01 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00039 0.00137 0.00270 0.00358 0.00552 Eigenvalues --- 0.00594 0.00968 0.01217 0.01492 0.01600 Eigenvalues --- 0.01824 0.01932 0.01979 0.02071 0.02082 Eigenvalues --- 0.02136 0.02145 0.02161 0.02176 0.02195 Eigenvalues --- 0.02196 0.02207 0.02212 0.02238 0.02249 Eigenvalues --- 0.02265 0.02275 0.02282 0.02300 0.02463 Eigenvalues --- 0.02518 0.02570 0.02849 0.02903 0.03873 Eigenvalues --- 0.04885 0.04941 0.05518 0.05622 0.05671 Eigenvalues --- 0.05727 0.05850 0.06397 0.06626 0.06832 Eigenvalues --- 0.07512 0.08162 0.08494 0.09364 0.12506 Eigenvalues --- 0.14440 0.14659 0.15870 0.15975 0.16001 Eigenvalues --- 0.16003 0.16006 0.16007 0.16012 0.16025 Eigenvalues --- 0.16053 0.16089 0.16180 0.16872 0.17353 Eigenvalues --- 0.17605 0.18928 0.20244 0.21961 0.22400 Eigenvalues --- 0.22751 0.23182 0.23506 0.23950 0.24160 Eigenvalues --- 0.24554 0.24713 0.24963 0.25018 0.25094 Eigenvalues --- 0.25406 0.25758 0.25848 0.26336 0.27371 Eigenvalues --- 0.28652 0.29068 0.29876 0.30709 0.31872 Eigenvalues --- 0.32341 0.33165 0.34417 0.34460 0.34492 Eigenvalues --- 0.34544 0.34787 0.34992 0.35167 0.35364 Eigenvalues --- 0.35406 0.35420 0.35475 0.35505 0.35544 Eigenvalues --- 0.35624 0.35683 0.35885 0.36058 0.36211 Eigenvalues --- 0.37448 0.41434 0.41859 0.42592 0.43046 Eigenvalues --- 0.43338 0.45015 0.45143 0.45805 0.46469 Eigenvalues --- 0.46784 0.47466 0.47707 0.47779 0.48329 Eigenvalues --- 0.48818 0.49108 0.50333 0.50949 0.52769 Eigenvalues --- 0.53652 0.54541 0.56748 0.57636 0.61809 Eigenvalues --- 0.65997 0.66994 1.27037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.34320307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52943 0.47057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 -0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 -0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04261 0.00000 -0.00000 0.00000 -0.00000 2.04260 A41 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 0.00000 -0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 -0.00000 -0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 -0.00000 -0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 0.00000 -0.00000 0.00000 0.00000 2.07608 A47 2.20659 0.00000 0.00000 -0.00000 -0.00000 2.20659 A48 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 -0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 0.00000 -0.00000 0.00000 0.00000 2.06712 A52 2.12195 -0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 0.00000 1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 0.00000 -0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 -0.00000 0.00000 0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 -0.00000 -0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 0.00000 -0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 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0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10329 -0.00000 -0.00000 -0.00000 -0.00000 3.10328 D9 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98961 -0.00000 -0.00000 -0.00000 -0.00000 -0.98961 D11 1.09528 -0.00000 -0.00000 -0.00000 -0.00000 1.09528 D12 -3.12681 -0.00000 -0.00000 -0.00000 -0.00000 -3.12681 D13 2.10344 -0.00000 -0.00000 -0.00000 -0.00001 2.10344 D14 -2.09486 -0.00000 -0.00000 -0.00000 -0.00001 -2.09486 D15 -0.03375 -0.00000 -0.00000 -0.00000 -0.00001 -0.03376 D16 -0.00619 -0.00000 -0.00000 -0.00000 -0.00000 -0.00620 D17 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D18 -3.10328 -0.00000 0.00000 0.00000 0.00000 -3.10328 D19 0.04556 -0.00000 0.00000 0.00000 0.00000 0.04556 D20 -0.00668 0.00000 -0.00000 0.00000 -0.00000 -0.00668 D21 -3.12327 0.00000 0.00000 0.00000 0.00000 -3.12327 D22 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D23 -3.13440 -0.00000 -0.00000 -0.00000 -0.00000 -3.13440 D24 0.00464 0.00000 -0.00000 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1.02361 D60 -3.11752 -0.00000 -0.00000 -0.00000 -0.00000 -3.11752 D61 1.06379 -0.00000 -0.00000 -0.00000 -0.00000 1.06379 D62 -1.02620 -0.00000 -0.00000 -0.00000 -0.00000 -1.02620 D63 1.92718 -0.00000 -0.00000 -0.00000 -0.00001 1.92717 D64 -1.24112 -0.00000 -0.00001 -0.00001 -0.00001 -1.24113 D65 -2.17871 -0.00000 -0.00000 -0.00001 -0.00001 -2.17872 D66 0.93618 -0.00000 -0.00001 -0.00001 -0.00001 0.93617 D67 -0.11112 -0.00000 -0.00000 -0.00000 -0.00001 -0.11113 D68 3.00377 -0.00000 -0.00001 -0.00001 -0.00001 3.00376 D69 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D70 -3.14118 0.00000 -0.00000 0.00000 0.00000 -3.14118 D71 3.13620 -0.00000 0.00000 0.00000 0.00000 3.13621 D72 -0.00475 0.00000 0.00000 0.00000 0.00000 -0.00475 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D74 0.00735 -0.00000 0.00000 -0.00000 0.00000 0.00735 D75 0.00382 -0.00000 -0.00000 -0.00000 -0.00000 0.00382 D76 -3.12921 -0.00000 -0.00000 -0.00000 -0.00000 -3.12921 D77 -3.13881 0.00000 -0.00000 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0.00000 0.00056 D114 -3.13984 -0.00000 -0.00000 0.00000 0.00000 -3.13984 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 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 0.000015 0.000004 NO Predicted change in Energy=-7.126332D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.709244 2.571370 2 9 0 -3.564340 -1.101398 1.742713 3 9 0 -7.000646 -1.092427 -1.427769 4 8 0 -0.861638 0.273351 -1.259771 5 7 0 -2.120114 2.033936 0.719884 6 7 0 1.546559 -1.026229 0.237134 7 7 0 -1.816568 2.732727 -0.393763 8 7 0 -3.499050 3.732973 0.722381 9 7 0 8.638084 0.955650 -1.671422 10 6 0 -1.551099 -0.214856 -0.139016 11 6 0 -0.886720 -1.567957 0.262915 12 6 0 -1.421567 0.801592 1.018310 13 6 0 -3.028169 -0.455070 -0.473508 14 6 0 -0.802796 -2.519037 -0.932064 15 6 0 0.476097 -1.389245 0.874513 16 6 0 -3.962145 -0.883095 0.470030 17 6 0 -3.505818 -0.255405 -1.770192 18 6 0 2.646863 -0.972222 1.061827 19 6 0 -5.298107 -1.104239 0.181623 20 6 0 -4.838123 -0.464443 -2.111040 21 6 0 -3.125370 2.640810 1.368314 22 6 0 2.399016 -1.310543 2.369019 23 6 0 -5.713724 -0.885739 -1.123087 24 6 0 3.941212 -0.567678 0.495448 25 6 0 -2.673280 3.739750 -0.348526 26 6 0 5.121319 -0.598877 1.252631 27 6 0 4.005422 -0.137053 -0.837313 28 6 0 6.329460 -0.207864 0.701071 29 6 0 5.208906 0.255601 -1.400080 30 6 0 6.380272 0.223311 -0.632154 31 6 0 7.625042 0.627020 -1.205577 32 1 0 -1.531935 -2.012254 1.027368 33 1 0 -0.362472 1.029552 1.164196 34 1 0 -1.834821 0.404879 1.945673 35 1 0 -0.143711 -2.105432 -1.696713 36 1 0 -1.792604 -2.678735 -1.367352 37 1 0 -0.405874 -3.486444 -0.613713 38 1 0 -1.052407 1.228947 -1.322037 39 1 0 -2.797157 0.066058 -2.525139 40 1 0 -5.986651 -1.434930 0.949945 41 1 0 -5.197068 -0.306497 -3.121723 42 1 0 -3.540262 2.262334 2.292252 43 1 0 3.081815 -1.342808 3.205995 44 1 0 -2.693214 4.502188 -1.115128 45 1 0 5.103091 -0.937942 2.283162 46 1 0 3.093027 -0.114484 -1.422627 47 1 0 7.237086 -0.236605 1.294426 48 1 0 5.248651 0.588890 -2.431714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432255 0.000000 3 F 8.740798 4.675494 0.000000 4 O 4.603960 4.267253 6.291343 0.000000 5 N 5.065616 3.600317 6.181112 2.932994 0.000000 6 N 2.560129 5.328574 8.708099 3.119141 4.800224 7 N 5.924158 4.724379 6.525000 2.776759 1.349319 8 N 7.146083 4.941304 6.337886 4.780570 2.188195 9 N 9.347201 12.836936 15.774151 9.533085 11.073386 10 C 3.855027 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094694 6.361181 2.389480 3.834542 12 C 3.663267 2.955945 6.379399 2.404623 1.447652 13 C 5.009700 2.369992 4.134902 2.417160 2.905838 14 C 3.915619 4.097592 6.379207 2.812168 5.019345 15 C 1.747908 4.142675 7.828811 3.018100 4.299115 16 C 5.222585 1.351158 3.588586 3.733996 3.458984 17 C 6.249028 3.613812 3.609941 2.744413 3.655371 18 C 2.535927 6.249746 9.964284 4.387578 5.646059 19 C 6.528535 2.333015 2.342845 4.863911 4.498611 20 C 7.393883 4.108485 2.353237 4.132969 4.652268 21 C 5.946978 3.786422 6.064066 4.199545 1.341379 22 C 1.711330 5.999801 10.139863 5.129201 5.858986 23 C 7.487975 3.588757 1.338551 4.990483 4.983480 24 C 3.976784 7.627177 11.121977 5.182228 6.599882 25 C 7.065162 5.348269 6.575773 4.016010 2.087414 26 C 4.701655 8.713976 12.424579 6.547421 7.723593 27 C 4.970654 8.055296 11.063223 4.902568 6.682832 28 C 6.075740 9.988528 13.527976 7.469160 8.741929 29 C 6.288125 9.417454 12.283774 6.072191 7.833982 30 C 6.762371 10.309711 13.468969 7.269227 8.795620 31 C 8.187135 11.699663 14.728089 8.494218 10.032691 32 H 2.769455 2.339241 6.064699 3.302164 4.100262 33 H 3.272973 3.889420 7.435484 2.587782 2.072560 34 H 3.395212 2.302455 6.348841 3.352500 2.058586 35 H 4.378024 4.953630 6.936575 2.522885 5.184639 36 H 4.785778 3.911463 5.444605 3.097270 5.164599 37 H 3.825258 4.606202 7.062933 3.842027 5.932258 38 H 5.199029 4.597065 6.386039 0.976439 2.440789 39 H 6.456628 4.490666 4.496179 2.321715 3.855010 40 H 6.931669 2.570471 2.607492 5.836680 5.199621 41 H 8.349399 5.192342 2.596162 4.753846 5.450066 42 H 5.850900 3.408411 6.088287 4.873186 2.131038 43 H 2.446998 6.809614 11.099121 6.172994 6.681558 44 H 8.000507 6.350299 7.067632 4.610711 3.128576 45 H 4.433103 8.685803 12.660779 7.042556 7.965588 46 H 4.898829 7.437332 10.140938 3.976972 6.031824 47 H 6.776344 10.845259 14.520874 8.507250 9.645862 48 H 7.111680 9.897056 12.404837 6.229658 8.143674 6 7 8 9 10 6 N 0.000000 7 N 5.083149 0.000000 8 N 6.952959 2.253224 0.000000 9 N 7.606587 10.681300 12.678874 0.000000 10 C 3.224174 2.970457 4.485741 10.370044 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572245 2.424718 3.605066 10.414171 1.545752 13 C 4.664693 3.411214 4.380820 11.812137 1.533402 14 C 3.019100 5.375735 7.006754 10.087136 2.549144 15 C 1.297660 4.884208 6.485527 8.865571 2.552637 16 C 5.515483 4.292297 4.646097 12.912497 2.575000 17 C 5.490905 3.698250 4.703204 12.204539 2.546234 18 C 1.376119 5.980602 7.747666 6.861637 4.431536 19 C 6.845335 5.212916 5.189185 14.208953 3.864438 20 C 6.825957 4.722365 5.238291 13.557953 3.841314 21 C 6.045963 2.196891 1.322757 12.266158 3.592381 22 C 2.313537 6.461590 7.933199 7.770892 4.805641 23 C 7.387939 5.367778 5.444542 14.479841 4.329657 24 C 2.451807 6.695924 8.596778 5.392259 5.540082 25 C 6.392542 1.322913 1.352326 11.723832 4.116077 26 C 3.740692 7.870481 9.662135 4.830556 6.826809 27 C 2.826850 6.505992 8.586434 4.832318 5.600768 28 C 4.874537 8.729462 10.589158 3.508879 7.925214 29 C 4.211455 7.517055 9.613817 3.510407 6.892698 30 C 5.067721 8.575674 10.571353 2.591161 7.958757 31 C 6.462399 9.707576 11.709372 1.162439 9.276199 32 H 3.327737 4.961398 6.080312 10.932575 2.142769 33 H 2.954670 2.728083 4.164350 9.436959 2.158644 34 H 4.049803 3.300329 3.916926 11.093623 2.193285 35 H 2.785939 5.282415 7.155229 9.300042 2.825145 36 H 4.056495 5.498397 6.956216 11.049908 2.763663 37 H 3.254011 6.380950 7.966986 10.131343 3.498595 38 H 3.777758 1.925354 4.054116 9.700638 1.932045 39 H 5.262234 3.551822 4.948263 11.501519 2.706502 40 H 7.577888 6.046859 5.739962 15.048898 4.727424 41 H 7.568120 5.301549 5.829041 13.968100 4.711478 42 H 6.396397 3.225999 2.151505 12.873626 4.000537 43 H 3.357286 7.318634 8.674081 7.742366 5.824541 44 H 7.097020 2.102349 2.148838 11.886367 4.950528 45 H 4.104017 8.277767 9.912130 5.632104 7.118150 46 H 2.444924 5.767954 7.928396 5.652853 4.819299 47 H 5.841531 9.676547 11.460777 3.490060 8.904349 48 H 4.841161 7.659412 9.816101 3.492967 7.220739 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069612 0.000000 15 C 1.504414 2.901995 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824090 4.485286 17 C 3.565949 3.638282 1.396210 3.623923 4.912810 18 C 3.671426 4.438516 5.901752 4.274153 2.218382 19 C 4.436438 4.399977 2.450151 4.842497 5.822607 20 C 4.739936 4.802971 2.440806 4.679231 6.165202 21 C 4.893586 2.531437 3.603641 6.108200 5.427315 22 C 3.911266 4.569724 6.185962 4.754914 2.436670 23 C 5.068174 5.084809 2.796362 5.178935 6.523635 24 C 4.935945 5.559467 7.037316 5.324585 3.581296 25 C 5.633597 3.473874 4.211660 6.558326 6.141742 26 C 6.165646 6.695191 8.331530 6.599625 4.727129 27 C 5.214503 5.811764 7.050169 5.366730 4.117581 28 C 7.356296 7.822919 9.434297 7.673183 5.973910 29 C 6.576289 7.078834 8.319435 6.637637 5.502615 30 C 7.537835 7.995444 9.434199 7.694601 6.303147 31 C 8.912041 9.317579 10.733021 9.000052 7.713593 32 H 1.094573 2.816024 2.629861 2.151243 2.108008 33 H 2.798963 1.093128 3.462963 4.144957 2.576372 34 H 2.760916 1.090029 2.831259 4.230335 3.115543 35 H 2.163581 4.177926 3.541190 1.090941 2.740126 36 H 2.170765 4.235768 2.696343 1.093023 3.440312 37 H 2.163395 4.699190 4.010650 1.093055 2.718626 38 H 3.219036 2.407516 2.731217 3.776475 3.743806 39 H 3.754066 3.871600 2.129349 3.632916 4.938596 40 H 5.147719 5.083965 3.426217 5.620463 6.463350 41 H 5.623714 5.711580 3.426257 5.385125 7.023322 42 H 5.082384 2.871509 3.911004 6.383685 5.610272 43 H 4.945876 5.446546 7.187401 5.796314 3.496818 44 H 6.481442 4.456799 5.009818 7.273569 6.979412 45 H 6.352650 6.870007 8.599406 6.907753 4.857679 46 H 4.559827 5.213341 6.203697 4.604342 3.708125 47 H 8.296550 8.725042 10.418675 8.649073 6.871382 48 H 7.039587 7.512636 8.569140 6.966216 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636050 6.810994 0.000000 19 C 1.384513 2.782517 7.994669 0.000000 20 C 2.757631 1.391010 8.145547 2.424299 0.000000 21 C 3.731623 4.287543 6.816642 4.489366 4.968100 22 C 6.652311 7.287898 1.372822 8.004559 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909690 7.790308 1.469619 9.260205 9.158666 25 C 4.868460 4.321518 7.245391 5.534889 5.046607 26 C 9.121545 9.147838 2.509727 10.486510 10.512985 27 C 8.108505 7.569875 2.479904 9.409003 8.940797 28 C 10.316320 10.141110 3.778348 11.673630 11.519059 29 C 9.428793 8.737536 3.759335 10.712062 10.097858 30 C 10.459662 9.962885 4.270505 11.781729 11.336335 31 C 11.804703 11.180050 5.699207 13.112183 12.543589 32 H 2.737069 3.848256 4.306414 3.965328 4.814166 33 H 4.134940 4.488025 3.615753 5.466169 5.743748 34 H 2.891696 4.127452 4.771067 4.169371 5.121764 35 H 4.557338 3.838199 4.084239 5.576588 4.990192 36 H 3.362619 2.994981 5.340595 4.143297 3.838144 37 H 4.538611 4.624577 4.295107 5.499219 5.569498 38 H 4.017313 2.902304 4.920624 5.072545 4.221580 39 H 3.350989 1.084197 6.601643 3.866640 2.149059 40 H 2.152548 3.865870 8.646628 1.083406 3.410365 41 H 3.841639 2.165542 8.914737 3.399808 1.084098 42 H 3.659536 4.779503 7.089203 4.344949 5.339357 43 H 7.570616 8.327172 2.219003 8.912173 9.579551 44 H 5.755362 4.870742 7.951397 6.316570 5.500900 45 H 9.244943 9.539857 2.743336 10.612683 10.879382 46 H 7.344956 6.609494 2.665950 8.600253 7.968659 47 H 11.248128 11.171492 4.654609 12.614364 12.548298 48 H 9.768604 8.819930 4.627223 10.996832 10.146691 21 22 23 24 25 21 C 0.000000 22 C 6.865380 0.000000 23 C 5.034204 8.842614 0.000000 24 C 7.809793 2.537811 9.794825 0.000000 25 C 2.087964 7.656285 5.589221 7.938371 0.000000 26 C 8.860973 3.027165 11.096148 1.402481 9.063287 27 C 7.964265 3.773352 9.752128 1.402074 7.737802 28 C 9.897170 4.409801 12.199400 2.423938 9.886083 29 C 9.100187 4.955239 10.985592 2.424430 8.681816 30 C 10.010165 5.216334 12.154659 2.801100 9.716614 31 C 11.236175 6.621422 13.424527 4.229822 10.792546 32 H 4.930140 4.212458 4.835375 5.685514 6.023396 33 H 3.204906 3.814899 6.126655 4.638972 3.869539 34 H 2.645420 4.587731 5.111641 6.034201 4.133730 35 H 6.388388 4.860812 5.730772 4.884347 6.510183 36 H 6.128433 5.779455 4.318528 6.387740 6.558243 37 H 6.990517 4.636663 5.932656 5.352250 7.578214 38 H 3.678114 5.655548 5.122437 5.609575 3.143102 39 H 4.679321 7.269665 3.373134 7.411557 4.271885 40 H 4.997361 8.505802 2.161842 9.976029 6.280268 41 H 5.756647 9.426391 2.144062 9.831597 5.516543 42 H 1.081222 6.931548 5.128240 8.198165 3.147717 43 H 7.601016 1.080641 9.813836 2.947279 8.460977 44 H 3.133524 8.476906 6.176836 8.503711 1.081383 45 H 9.019534 2.730975 11.340580 2.164020 9.448732 46 H 7.351834 4.035938 8.845531 2.145650 7.018483 47 H 10.754789 5.070998 13.190498 3.407457 10.803983 48 H 9.422039 5.897058 11.138254 3.408126 8.776364 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136427 8.072411 7.514959 8.387775 33 H 5.721151 4.944239 6.821117 6.181809 7.024350 34 H 7.062275 6.492083 8.281303 7.799388 8.611964 35 H 6.220039 4.672086 7.159056 5.857728 7.008472 36 H 7.680654 6.352810 8.737935 7.591610 8.703923 37 H 6.509312 5.543280 7.605423 6.793160 7.733976 38 H 6.934317 5.261420 7.787769 6.336997 7.532062 39 H 8.798633 7.011782 9.683935 8.086948 9.371943 40 H 11.143501 10.233294 12.379589 11.563781 12.577503 41 H 11.211136 9.483305 12.144313 10.562401 11.853837 42 H 9.180976 8.514022 10.297822 9.706093 10.541667 43 H 2.920384 4.319170 4.255577 5.319337 5.297540 44 H 9.627777 8.153004 10.338850 8.975423 10.043416 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341357 3.261740 0.000000 34 H 9.973401 2.603374 1.780094 0.000000 35 H 8.249910 3.058834 4.249798 4.735874 0.000000 36 H 9.982296 2.499365 4.712260 4.526212 1.776515 37 H 9.042482 2.476771 4.853561 4.871831 1.774489 38 H 8.699080 4.031753 2.587880 3.459652 3.476233 39 H 10.520368 4.305864 4.524069 4.585744 3.527384 40 H 13.934708 4.492638 6.144181 4.649093 6.449367 41 H 12.998060 5.792906 6.597533 6.122848 5.550067 42 H 11.814104 4.889316 3.590350 2.545345 6.820981 43 H 6.631975 5.145995 4.654046 5.368066 5.917953 44 H 11.022319 6.955344 4.763075 5.185874 7.106255 45 H 4.580463 6.837744 5.915700 7.074723 6.688152 46 H 4.597401 5.567251 4.465528 5.991567 3.809917 47 H 2.673270 8.950977 7.705414 9.117847 8.180195 48 H 2.674341 8.044099 6.679030 8.328923 6.072657 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977426 4.811926 0.000000 39 H 3.143801 4.689568 2.417419 0.000000 40 H 4.950449 6.148074 6.050199 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392274 7.163621 4.507815 5.346315 4.632102 43 H 6.816169 5.599046 6.648969 8.330253 9.345338 44 H 7.241573 8.324757 3.667311 4.655984 7.096522 45 H 7.994199 6.725730 7.455403 9.302779 11.180647 46 H 5.517955 4.926130 4.358847 5.995197 9.476984 47 H 9.725450 8.521578 8.815294 10.740890 13.282390 48 H 7.835145 7.203271 6.429959 8.063318 11.906447 41 42 43 44 45 41 H 0.000000 42 H 6.217317 0.000000 43 H 10.471574 7.594990 0.000000 44 H 5.780931 4.164694 9.283698 0.000000 45 H 11.649240 9.216800 2.258560 10.095830 0.000000 46 H 8.464601 7.965558 4.788846 7.408698 4.295500 47 H 13.195282 11.108176 4.705748 11.263791 2.454263 48 H 10.506706 10.117373 6.341166 8.951006 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7315510776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3265 562. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2726 1897. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000580 -0.000002294 -0.000001596 2 9 0.000000334 -0.000001724 -0.000000362 3 9 -0.000000231 0.000000983 0.000000249 4 8 -0.000000237 0.000001065 0.000000468 5 7 -0.000000213 -0.000000713 0.000002512 6 7 0.000000308 -0.000000044 -0.000001267 7 7 -0.000000026 0.000000245 0.000002658 8 7 0.000000073 -0.000001030 0.000004169 9 7 -0.000000292 0.000001868 -0.000000489 10 6 -0.000000094 -0.000000019 0.000000105 11 6 -0.000000029 -0.000000213 -0.000001286 12 6 0.000000127 -0.000001041 0.000001027 13 6 -0.000000155 0.000000273 0.000000177 14 6 -0.000000055 0.000000770 -0.000002091 15 6 0.000000105 -0.000000916 -0.000001081 16 6 0.000000079 -0.000000594 -0.000000215 17 6 -0.000000110 0.000001430 0.000000639 18 6 0.000000109 -0.000000922 -0.000001126 19 6 0.000000221 -0.000000378 0.000000025 20 6 -0.000000367 0.000001693 0.000000411 21 6 0.000000105 -0.000001343 0.000003028 22 6 0.000000459 -0.000002084 -0.000001472 23 6 -0.000000189 0.000000728 0.000000303 24 6 0.000000152 -0.000000301 -0.000001043 25 6 -0.000000330 0.000000310 0.000003886 26 6 0.000000277 -0.000000946 -0.000001304 27 6 -0.000000144 0.000000916 -0.000000722 28 6 0.000000120 -0.000000354 -0.000001224 29 6 -0.000000109 0.000001486 -0.000000535 30 6 -0.000000061 0.000000837 -0.000000778 31 6 -0.000000383 0.000001345 -0.000000543 32 1 0.000000272 -0.000001012 -0.000001486 33 1 0.000000191 -0.000001062 0.000001090 34 1 0.000000322 -0.000001855 0.000000715 35 1 -0.000000189 0.000001521 -0.000001791 36 1 -0.000000098 0.000001152 -0.000002040 37 1 0.000000051 0.000000504 -0.000002991 38 1 -0.000000259 0.000001163 0.000001375 39 1 -0.000000414 0.000002147 0.000000577 40 1 0.000000202 -0.000001120 -0.000000268 41 1 -0.000000526 0.000002597 0.000000610 42 1 0.000000350 -0.000002200 0.000002597 43 1 0.000000528 -0.000002788 -0.000001707 44 1 -0.000000350 0.000000873 0.000004570 45 1 0.000000405 -0.000001867 -0.000001639 46 1 -0.000000270 0.000001392 -0.000000546 47 1 0.000000196 -0.000000882 -0.000001348 48 1 -0.000000435 0.000002401 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004570 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000044 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= -7.00D-11 DEPred=-7.13D-12 R= 9.83D+00 Trust test= 9.83D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00061 0.00192 0.00295 0.00344 0.00481 Eigenvalues --- 0.00560 0.00971 0.01195 0.01479 0.01596 Eigenvalues --- 0.01823 0.01899 0.01950 0.02070 0.02083 Eigenvalues --- 0.02135 0.02141 0.02154 0.02175 0.02194 Eigenvalues --- 0.02196 0.02206 0.02211 0.02236 0.02247 Eigenvalues --- 0.02261 0.02270 0.02278 0.02298 0.02462 Eigenvalues --- 0.02516 0.02580 0.02861 0.02911 0.03867 Eigenvalues --- 0.04722 0.04942 0.05498 0.05610 0.05680 Eigenvalues --- 0.05755 0.05843 0.06375 0.06617 0.06760 Eigenvalues --- 0.07411 0.08037 0.08451 0.09303 0.11868 Eigenvalues --- 0.13616 0.14467 0.15858 0.15974 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16008 0.16026 Eigenvalues --- 0.16045 0.16074 0.16119 0.16866 0.17351 Eigenvalues --- 0.17568 0.18813 0.20128 0.21946 0.22393 Eigenvalues --- 0.22719 0.23113 0.23477 0.23809 0.24164 Eigenvalues --- 0.24501 0.24717 0.24945 0.25011 0.25073 Eigenvalues --- 0.25289 0.25719 0.25846 0.26299 0.27371 Eigenvalues --- 0.28589 0.29093 0.29874 0.30595 0.31651 Eigenvalues --- 0.32357 0.32961 0.34364 0.34448 0.34478 Eigenvalues --- 0.34530 0.34797 0.34826 0.35175 0.35280 Eigenvalues --- 0.35403 0.35419 0.35464 0.35504 0.35549 Eigenvalues --- 0.35629 0.35698 0.35850 0.36025 0.36197 Eigenvalues --- 0.37255 0.41387 0.41907 0.42481 0.42852 Eigenvalues --- 0.43016 0.44772 0.45352 0.45778 0.46432 Eigenvalues --- 0.46776 0.47401 0.47648 0.47726 0.47830 Eigenvalues --- 0.48761 0.48919 0.50282 0.50888 0.52810 Eigenvalues --- 0.53609 0.54445 0.56437 0.57652 0.61724 Eigenvalues --- 0.66124 0.67145 1.26571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.79864009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.09726248D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63845 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87369 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 -0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 -0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 -0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 -0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.534024D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747122 -1.709293 2.571358 2 9 0 -3.564328 -1.101374 1.742726 3 9 0 -7.000664 -1.092405 -1.427723 4 8 0 -0.861643 0.273319 -1.259798 5 7 0 -2.120084 2.033934 0.719856 6 7 0 1.546551 -1.026237 0.237132 7 7 0 -1.816547 2.732709 -0.393805 8 7 0 -3.498996 3.732989 0.722359 9 7 0 8.638064 0.955726 -1.671384 10 6 0 -1.551097 -0.214871 -0.139032 11 6 0 -0.886726 -1.567974 0.262906 12 6 0 -1.421545 0.801586 1.018284 13 6 0 -3.028172 -0.455076 -0.473508 14 6 0 -0.802807 -2.519062 -0.932067 15 6 0 0.476091 -1.389268 0.874506 16 6 0 -3.962144 -0.883081 0.470045 17 6 0 -3.505832 -0.255422 -1.770189 18 6 0 2.646855 -0.972240 1.061826 19 6 0 -5.298110 -1.104216 0.181653 20 6 0 -4.838142 -0.464451 -2.111022 21 6 0 -3.125320 2.640828 1.368297 22 6 0 2.399011 -1.310583 2.369013 23 6 0 -5.713738 -0.885727 -1.123056 24 6 0 3.941202 -0.567678 0.495454 25 6 0 -2.673245 3.739744 -0.348563 26 6 0 5.121314 -0.598905 1.252630 27 6 0 4.005406 -0.137007 -0.837292 28 6 0 6.329451 -0.207871 0.701079 29 6 0 5.208888 0.255666 -1.400051 30 6 0 6.380257 0.223350 -0.632132 31 6 0 7.625024 0.627079 -1.205546 32 1 0 -1.531945 -2.012262 1.027361 33 1 0 -0.362446 1.029537 1.164158 34 1 0 -1.834794 0.404884 1.945654 35 1 0 -0.143715 -2.105467 -1.696716 36 1 0 -1.792615 -2.678751 -1.367357 37 1 0 -0.405896 -3.486470 -0.613708 38 1 0 -1.052404 1.228916 -1.322070 39 1 0 -2.797174 0.066025 -2.525146 40 1 0 -5.986651 -1.434891 0.949984 41 1 0 -5.197095 -0.306514 -3.121704 42 1 0 -3.540200 2.262368 2.292246 43 1 0 3.081810 -1.342857 3.205988 44 1 0 -2.693182 4.502174 -1.115174 45 1 0 5.103090 -0.938008 2.283149 46 1 0 3.093008 -0.114418 -1.422601 47 1 0 7.237081 -0.236633 1.294428 48 1 0 5.248627 0.588992 -2.431673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432245 0.000000 3 F 8.740789 4.675493 0.000000 4 O 4.603979 4.267252 6.291342 0.000000 5 N 5.065637 3.600314 6.181113 2.932996 0.000000 6 N 2.560129 5.328560 8.708101 3.119142 4.800196 7 N 5.924185 4.724373 6.524995 2.776758 1.349319 8 N 7.146101 4.941304 6.337899 4.780575 2.188195 9 N 9.347200 12.836907 15.774157 9.533074 11.073315 10 C 3.855038 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094695 6.361182 2.389481 3.834542 12 C 3.663286 2.955942 6.379399 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905840 14 C 3.915608 4.097603 6.379220 2.812163 5.019345 15 C 1.747907 4.142666 7.828809 3.018109 4.299110 16 C 5.222579 1.351158 3.588585 3.733996 3.458984 17 C 6.249031 3.613811 3.609942 2.744413 3.655375 18 C 2.535926 6.249728 9.964283 4.387586 5.646037 19 C 6.528525 2.333015 2.342845 4.863911 4.498610 20 C 7.393881 4.108485 2.353237 4.132969 4.652272 21 C 5.946992 3.786424 6.064079 4.199549 1.341379 22 C 1.711330 5.999785 10.139857 5.129217 5.858987 23 C 7.487968 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627156 11.121978 5.182229 6.599843 25 C 7.065186 5.348266 6.575775 4.016012 2.087414 26 C 4.701655 8.713957 12.424580 6.547429 7.723569 27 C 4.970653 8.055270 11.063226 4.902555 6.682763 28 C 6.075740 9.988506 13.527978 7.469164 8.741893 29 C 6.288124 9.417427 12.283779 6.072176 7.833905 30 C 6.762371 10.309685 13.468972 7.269220 8.795560 31 C 8.187134 11.699635 14.728093 8.494209 10.032623 32 H 2.769451 2.339241 6.064691 3.302164 4.100264 33 H 3.273002 3.889418 7.435484 2.587783 2.072561 34 H 3.395223 2.302451 6.348840 3.352500 2.058586 35 H 4.378013 4.953641 6.936599 2.522884 5.184640 36 H 4.785770 3.911484 5.444622 3.097257 5.164600 37 H 3.825239 4.606209 7.062941 3.842025 5.932258 38 H 5.199053 4.597063 6.386039 0.976439 2.440790 39 H 6.456635 4.490666 4.496179 2.321715 3.855016 40 H 6.931656 2.570471 2.607491 5.836680 5.199619 41 H 8.349398 5.192342 2.596162 4.753846 5.450070 42 H 5.850908 3.408418 6.088307 4.873192 2.131038 43 H 2.446998 6.809596 11.099112 6.173013 6.681562 44 H 8.000533 6.350294 7.067631 4.610712 3.128576 45 H 4.433103 8.685786 12.660777 7.042572 7.965586 46 H 4.898828 7.437305 10.140942 3.976947 6.031738 47 H 6.776344 10.845238 14.520876 8.507258 9.645835 48 H 7.111679 9.897026 12.404844 6.229634 8.143580 6 7 8 9 10 6 N 0.000000 7 N 5.083128 0.000000 8 N 6.952930 2.253224 0.000000 9 N 7.606587 10.681234 12.678778 0.000000 10 C 3.224165 2.970455 4.485745 10.370024 0.000000 11 C 2.492987 4.448787 5.927501 10.041522 1.560074 12 C 3.572217 2.424718 3.605066 10.414115 1.545752 13 C 4.664690 3.411211 4.380829 11.812126 1.533402 14 C 3.019112 5.375731 7.006761 10.087160 2.549144 15 C 1.297660 4.884209 6.485522 8.865571 2.552638 16 C 5.515475 4.292291 4.646104 12.912481 2.575000 17 C 5.490908 3.698249 4.703219 12.204542 2.546234 18 C 1.376119 5.980591 7.747639 6.861637 4.431532 19 C 6.845330 5.212909 5.189193 14.208943 3.864437 20 C 6.825961 4.722362 5.238308 13.557961 3.841315 21 C 6.045931 2.196891 1.322757 12.266068 3.592386 22 C 2.313537 6.461602 7.933195 7.770891 4.805645 23 C 7.387940 5.367773 5.444555 14.479842 4.329657 24 C 2.451807 6.695895 8.596731 5.392259 5.540072 25 C 6.392519 1.322913 1.352325 11.723750 4.116078 26 C 3.740692 7.870470 9.662103 4.830556 6.826805 27 C 2.826851 6.505927 8.586352 4.832318 5.600746 28 C 4.874536 8.729437 10.589109 3.508878 7.925206 29 C 4.211455 7.516981 9.613722 3.510407 6.892675 30 C 5.067721 8.575621 10.571275 2.591161 7.958741 31 C 6.462399 9.707515 11.709283 1.162439 9.276181 32 H 3.327739 4.961398 6.080315 10.932578 2.142768 33 H 2.954633 2.728086 4.164347 9.436892 2.158644 34 H 4.049772 3.300329 3.916926 11.093563 2.193284 35 H 2.785948 5.282413 7.155236 9.300064 2.825147 36 H 4.056504 5.498389 6.956225 11.049929 2.763661 37 H 3.254033 6.380947 7.966991 10.131387 3.498595 38 H 3.777751 1.925353 4.054119 9.700610 1.932044 39 H 5.262240 3.551823 4.948279 11.501528 2.706501 40 H 7.577882 6.046853 5.739967 15.048884 4.727424 41 H 7.568127 5.301548 5.829060 13.968117 4.711478 42 H 6.396363 3.225999 2.151504 12.873530 4.000544 43 H 3.357286 7.318651 8.674079 7.742364 5.824546 44 H 7.097000 2.102348 2.148838 11.886286 4.950528 45 H 4.104015 8.277779 9.912123 5.632104 7.118153 46 H 2.444925 5.767866 7.928298 5.652853 4.819269 47 H 5.841530 9.676533 11.460738 3.490059 8.904345 48 H 4.841162 7.659316 9.815985 3.492967 7.220710 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069619 0.000000 15 C 1.504414 2.901988 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824102 4.485281 17 C 3.565948 3.638283 1.396210 3.623928 4.912813 18 C 3.671426 4.438494 5.901749 4.274159 2.218382 19 C 4.436438 4.399976 2.450150 4.842510 5.822602 20 C 4.739935 4.802973 2.440806 4.679240 6.165204 21 C 4.893588 2.531437 3.603651 6.108208 5.427308 22 C 3.911266 4.569723 6.185962 4.754912 2.436670 23 C 5.068175 5.084810 2.796361 5.178947 6.523633 24 C 4.935946 5.559432 7.037311 5.324598 3.581297 25 C 5.633597 3.473874 4.211662 6.558328 6.141741 26 C 6.165646 6.695169 8.331528 6.599630 4.727128 27 C 5.214505 5.811705 7.050158 5.366757 4.117581 28 C 7.356296 7.822887 9.434293 7.673192 5.973910 29 C 6.576291 7.078772 8.319422 6.637666 5.502616 30 C 7.537836 7.995394 9.434190 7.694621 6.303147 31 C 8.912042 9.317525 10.733011 9.000074 7.713593 32 H 1.094573 2.816028 2.629855 2.151243 2.108007 33 H 2.798961 1.093128 3.462963 4.144952 2.576366 34 H 2.760913 1.090029 2.831259 4.230335 3.115530 35 H 2.163581 4.177922 3.541204 1.090941 2.740124 36 H 2.170765 4.235768 2.696350 1.093023 3.440312 37 H 2.163395 4.699188 4.010653 1.093055 2.718629 38 H 3.219036 2.407516 2.731216 3.776472 3.743813 39 H 3.754064 3.871602 2.129349 3.632915 4.938601 40 H 5.147720 5.083964 3.426217 5.620478 6.463344 41 H 5.623713 5.711582 3.426257 5.385132 7.023325 42 H 5.082387 2.871509 3.911018 6.383696 5.610261 43 H 4.945876 5.446548 7.187400 5.796309 3.496817 44 H 6.481442 4.456799 5.009818 7.273568 6.979413 45 H 6.352648 6.870002 8.599407 6.907747 4.857678 46 H 4.559829 5.213269 6.203682 4.604380 3.708126 47 H 8.296550 8.725018 10.418672 8.649078 6.871381 48 H 7.039590 7.512563 8.569124 6.966253 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636040 6.810998 0.000000 19 C 1.384513 2.782517 7.994661 0.000000 20 C 2.757631 1.391011 8.145551 2.424299 0.000000 21 C 3.731631 4.287557 6.816612 4.489376 4.968116 22 C 6.652302 7.287902 1.372822 8.004549 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909678 7.790312 1.469619 9.260196 9.158671 25 C 4.868459 4.321524 7.245375 5.534889 5.046613 26 C 9.121535 9.147844 2.509727 10.486502 10.512991 27 C 8.108490 7.569875 2.479904 9.408993 8.940803 28 C 10.316309 10.141115 3.778348 11.673621 11.519066 29 C 9.428777 8.737537 3.759335 10.712053 10.097864 30 C 10.459648 9.962888 4.270505 11.781720 11.336342 31 C 11.804687 11.180052 5.699207 13.112173 12.543597 32 H 2.737064 3.848247 4.306414 3.965321 4.814157 33 H 4.134940 4.488027 3.615726 5.466168 5.743749 34 H 2.891694 4.127452 4.771038 4.169369 5.121764 35 H 4.557354 3.838215 4.084243 5.576609 4.990213 36 H 3.362638 2.994981 5.340600 4.143319 3.838150 37 H 4.538618 4.624578 4.295121 5.499226 5.569502 38 H 4.017312 2.902305 4.920627 5.072544 4.221581 39 H 3.350989 1.084197 6.601652 3.866640 2.149059 40 H 2.152548 3.865870 8.646617 1.083406 3.410364 41 H 3.841639 2.165542 8.914744 3.399809 1.084098 42 H 3.659550 4.779521 7.089166 4.344967 5.339379 43 H 7.570605 8.327177 2.219003 8.912161 9.579553 44 H 5.755359 4.870746 7.951386 6.316567 5.500903 45 H 9.244936 9.539864 2.743336 10.612675 10.879388 46 H 7.344939 6.609492 2.665950 8.600244 7.968663 47 H 11.248117 11.171499 4.654610 12.614356 12.548306 48 H 9.768586 8.819929 4.627223 10.996822 10.146698 21 22 23 24 25 21 C 0.000000 22 C 6.865371 0.000000 23 C 5.034217 8.842609 0.000000 24 C 7.809744 2.537811 9.794825 0.000000 25 C 2.087964 7.656292 5.589224 7.938335 0.000000 26 C 8.860937 3.027165 11.096147 1.402481 9.063268 27 C 7.964185 3.773351 9.752128 1.402074 7.737728 28 C 9.897119 4.409801 12.199400 2.423938 9.886049 29 C 9.100097 4.955238 10.985593 2.424430 8.681730 30 C 10.010090 5.216334 12.154660 2.801100 9.716549 31 C 11.236091 6.621421 13.424528 4.229821 10.792471 32 H 4.930146 4.212457 4.835367 5.685515 6.023397 33 H 3.204903 3.814903 6.126655 4.638928 3.869540 34 H 2.645420 4.587719 5.111640 6.034160 4.133730 35 H 6.388395 4.860807 5.730794 4.884358 6.510187 36 H 6.128445 5.779453 4.318544 6.387751 6.558242 37 H 6.990522 4.636660 5.932662 5.352276 7.578215 38 H 3.678118 5.655565 5.122436 5.609568 3.143103 39 H 4.679336 7.269675 3.373134 7.411566 4.271894 40 H 4.997368 8.505787 2.161842 9.976018 6.280265 41 H 5.756664 9.426396 2.144062 9.831608 5.516551 42 H 1.081221 6.931529 5.128261 8.198110 3.147717 43 H 7.601008 1.080640 9.813830 2.947279 8.460989 44 H 3.133525 8.476918 6.176836 8.503680 1.081383 45 H 9.019521 2.730976 11.340579 2.164020 9.448739 46 H 7.351741 4.035936 8.845531 2.145650 7.018390 47 H 10.754747 5.070998 13.190498 3.407457 10.803960 48 H 9.421932 5.897057 11.138255 3.408126 8.776255 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136430 8.072412 7.514962 8.387777 33 H 5.721125 4.944164 6.821079 6.181732 7.024289 34 H 7.062245 6.492024 8.281265 7.799325 8.611910 35 H 6.220040 4.672114 7.159062 5.857757 7.008490 36 H 7.680658 6.352833 8.737943 7.591635 8.703941 37 H 6.509324 5.543328 7.605445 6.793212 7.734014 38 H 6.934321 5.261388 7.787765 6.336961 7.532040 39 H 8.798646 7.011788 9.683947 8.086954 9.371952 40 H 11.143489 10.233282 12.379576 11.563768 12.577490 41 H 11.211148 9.483317 12.144326 10.562415 11.853851 42 H 9.180931 8.513940 10.297763 9.706000 10.541586 43 H 2.920385 4.319168 4.255577 5.319335 5.297539 44 H 9.627764 8.152932 10.338821 8.975338 10.043354 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341292 3.261745 0.000000 34 H 9.973344 2.603378 1.780094 0.000000 35 H 8.249931 3.058834 4.249787 4.735871 0.000000 36 H 9.982315 2.499367 4.712256 4.526216 1.776515 37 H 9.042524 2.476769 4.853557 4.871829 1.774490 38 H 8.699054 4.031752 2.587880 3.459651 3.476232 39 H 10.520377 4.305856 4.524070 4.585745 3.527396 40 H 13.934695 4.492633 6.144180 4.649091 6.449387 41 H 12.998076 5.792896 6.597535 6.122848 5.550088 42 H 11.814014 4.889324 3.590344 2.545345 6.820990 43 H 6.631973 5.145993 4.654055 5.368057 5.917946 44 H 11.022246 6.955344 4.763076 5.185874 7.106258 45 H 4.580463 6.837742 5.915696 7.074708 6.688142 46 H 4.597401 5.567254 4.465436 5.991498 3.809959 47 H 2.673269 8.950977 7.705386 9.117815 8.180197 48 H 2.674341 8.044103 6.678939 8.328850 6.072695 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977415 4.811925 0.000000 39 H 3.143789 4.689566 2.417421 0.000000 40 H 4.950475 6.148084 6.050197 4.949954 0.000000 41 H 4.505078 6.273575 4.772283 2.500857 4.298288 42 H 6.392293 7.163628 4.507819 5.346332 4.632117 43 H 6.816166 5.599040 6.648989 8.330264 9.345320 44 H 7.241568 8.324757 3.667312 4.655991 7.096517 45 H 7.994194 6.725725 7.455420 9.302793 11.180634 46 H 5.517986 4.926193 4.358795 5.995199 9.476973 47 H 9.725454 8.521592 8.815297 10.740904 13.282377 48 H 7.835178 7.203335 6.429908 8.063321 11.906435 41 42 43 44 45 41 H 0.000000 42 H 6.217339 0.000000 43 H 10.471578 7.594971 0.000000 44 H 5.780936 4.164694 9.283715 0.000000 45 H 11.649250 9.216776 2.258563 10.095843 0.000000 46 H 8.464612 7.965466 4.788844 7.408605 4.295500 47 H 13.195296 11.108124 4.705748 11.263774 2.454264 48 H 10.506721 10.117267 6.341164 8.950894 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7323504085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3182 623. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 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 0.000000502 -0.000002348 -0.000001519 2 9 0.000000357 -0.000001813 -0.000000121 3 9 -0.000000149 0.000000982 0.000000225 4 8 -0.000000252 0.000001160 0.000000538 5 7 0.000000156 -0.000000714 0.000002137 6 7 -0.000000345 -0.000000384 -0.000001013 7 7 -0.000000394 0.000000214 0.000003174 8 7 -0.000000280 -0.000000730 0.000004086 9 7 -0.000000342 0.000001829 -0.000000478 10 6 -0.000000042 0.000000124 0.000000201 11 6 0.000000242 -0.000000418 -0.000001151 12 6 0.000000167 -0.000001021 0.000001092 13 6 0.000000017 0.000000256 0.000000252 14 6 -0.000000068 0.000000896 -0.000002014 15 6 0.000000303 -0.000000581 -0.000001518 16 6 0.000000186 -0.000000490 -0.000000371 17 6 -0.000000335 0.000001427 0.000000379 18 6 0.000000411 -0.000000780 -0.000001289 19 6 -0.000000108 -0.000000446 -0.000000148 20 6 -0.000000240 0.000001714 0.000000452 21 6 0.000000232 -0.000001516 0.000002924 22 6 0.000000302 -0.000002088 -0.000001437 23 6 -0.000000164 0.000000734 0.000000350 24 6 0.000000078 -0.000000296 -0.000001171 25 6 0.000000080 0.000000174 0.000003689 26 6 0.000000325 -0.000000887 -0.000001280 27 6 -0.000000050 0.000000924 -0.000000804 28 6 0.000000164 -0.000000301 -0.000001428 29 6 -0.000000092 0.000001443 -0.000000420 30 6 -0.000000044 0.000000836 -0.000000798 31 6 -0.000000462 0.000001333 -0.000000492 32 1 0.000000276 -0.000001042 -0.000001494 33 1 0.000000085 -0.000001112 0.000001048 34 1 0.000000329 -0.000001798 0.000000739 35 1 -0.000000207 0.000001478 -0.000001810 36 1 -0.000000105 0.000001128 -0.000002056 37 1 0.000000055 0.000000522 -0.000003046 38 1 -0.000000263 0.000001075 0.000001311 39 1 -0.000000455 0.000002171 0.000000605 40 1 0.000000253 -0.000001132 -0.000000204 41 1 -0.000000496 0.000002595 0.000000677 42 1 0.000000265 -0.000002254 0.000002726 43 1 0.000000655 -0.000002804 -0.000001570 44 1 -0.000000428 0.000000951 0.000004615 45 1 0.000000407 -0.000001875 -0.000001539 46 1 -0.000000241 0.000001391 -0.000000529 47 1 0.000000172 -0.000000896 -0.000001304 48 1 -0.000000454 0.000002369 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004615 RMS 0.000001256 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 0.000000064 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= 7.55D-11 DEPred=-6.53D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00030 0.00147 0.00292 0.00366 0.00567 Eigenvalues --- 0.00611 0.00973 0.01243 0.01493 0.01594 Eigenvalues --- 0.01827 0.01931 0.01979 0.02071 0.02082 Eigenvalues --- 0.02137 0.02145 0.02161 0.02176 0.02196 Eigenvalues --- 0.02196 0.02207 0.02211 0.02238 0.02248 Eigenvalues --- 0.02263 0.02274 0.02282 0.02302 0.02468 Eigenvalues --- 0.02518 0.02580 0.02858 0.02898 0.03878 Eigenvalues --- 0.04905 0.04943 0.05522 0.05623 0.05689 Eigenvalues --- 0.05763 0.05856 0.06421 0.06631 0.06847 Eigenvalues --- 0.07548 0.08176 0.08479 0.09364 0.12491 Eigenvalues --- 0.14474 0.14740 0.15872 0.15977 0.16001 Eigenvalues --- 0.16004 0.16006 0.16007 0.16016 0.16029 Eigenvalues --- 0.16053 0.16122 0.16165 0.16948 0.17316 Eigenvalues --- 0.17635 0.18930 0.20296 0.21971 0.22402 Eigenvalues --- 0.22770 0.23211 0.23503 0.23911 0.24186 Eigenvalues --- 0.24513 0.24735 0.24970 0.25023 0.25112 Eigenvalues --- 0.25504 0.25761 0.25851 0.26398 0.27410 Eigenvalues --- 0.28696 0.29100 0.29877 0.30787 0.31838 Eigenvalues --- 0.32321 0.33168 0.34389 0.34456 0.34489 Eigenvalues --- 0.34581 0.34793 0.34885 0.35176 0.35374 Eigenvalues --- 0.35417 0.35438 0.35486 0.35505 0.35547 Eigenvalues --- 0.35627 0.35696 0.35866 0.36064 0.36235 Eigenvalues --- 0.37484 0.41591 0.42448 0.42573 0.43054 Eigenvalues --- 0.43475 0.44766 0.45708 0.45943 0.46410 Eigenvalues --- 0.46775 0.47281 0.47630 0.47767 0.48460 Eigenvalues --- 0.48808 0.49386 0.50782 0.51595 0.52797 Eigenvalues --- 0.53549 0.54673 0.56801 0.57624 0.61732 Eigenvalues --- 0.66112 0.67275 1.27105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.23085436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20982 0.79018 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 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63601 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63845 0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 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0.00056 D114 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 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=-2.265616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709273 2.571360 2 9 0 -3.564332 -1.101387 1.742719 3 9 0 -7.000656 -1.092413 -1.427744 4 8 0 -0.861642 0.273338 -1.259786 5 7 0 -2.120099 2.033933 0.719873 6 7 0 1.546555 -1.026234 0.237131 7 7 0 -1.816560 2.732719 -0.393780 8 7 0 -3.499022 3.732980 0.722380 9 7 0 8.638076 0.955685 -1.671401 10 6 0 -1.551099 -0.214863 -0.139026 11 6 0 -0.886723 -1.567966 0.262905 12 6 0 -1.421554 0.801588 1.018297 13 6 0 -3.028171 -0.455071 -0.473509 14 6 0 -0.802801 -2.519047 -0.932073 15 6 0 0.476094 -1.389258 0.874505 16 6 0 -3.962144 -0.883088 0.470037 17 6 0 -3.505827 -0.255411 -1.770190 18 6 0 2.646859 -0.972232 1.061825 19 6 0 -5.298108 -1.104227 0.181639 20 6 0 -4.838134 -0.464444 -2.111030 21 6 0 -3.125342 2.640817 1.368313 22 6 0 2.399012 -1.310566 2.369014 23 6 0 -5.713732 -0.885731 -1.123070 24 6 0 3.941207 -0.567678 0.495451 25 6 0 -2.673264 3.739748 -0.348537 26 6 0 5.121312 -0.598869 1.252638 27 6 0 4.005419 -0.137052 -0.837309 28 6 0 6.329452 -0.207846 0.701083 29 6 0 5.208903 0.255610 -1.400072 30 6 0 6.380265 0.223329 -0.632142 31 6 0 7.625034 0.627047 -1.205560 32 1 0 -1.531940 -2.012260 1.027358 33 1 0 -0.362457 1.029543 1.164175 34 1 0 -1.834804 0.404878 1.945664 35 1 0 -0.143712 -2.105445 -1.696721 36 1 0 -1.792609 -2.678740 -1.367362 37 1 0 -0.405884 -3.486455 -0.613720 38 1 0 -1.052408 1.228934 -1.322053 39 1 0 -2.797168 0.066046 -2.525142 40 1 0 -5.986650 -1.434911 0.949965 41 1 0 -5.197084 -0.306501 -3.121712 42 1 0 -3.540225 2.262347 2.292257 43 1 0 3.081810 -1.342839 3.205989 44 1 0 -2.693202 4.502183 -1.115142 45 1 0 5.103083 -0.937934 2.283170 46 1 0 3.093025 -0.114490 -1.422627 47 1 0 7.237076 -0.236580 1.294441 48 1 0 5.248648 0.588900 -2.431705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432247 0.000000 3 F 8.740791 4.675493 0.000000 4 O 4.603971 4.267252 6.291342 0.000000 5 N 5.065625 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328566 8.708100 3.119144 4.800210 7 N 5.924172 4.724374 6.524996 2.776758 1.349319 8 N 7.146089 4.941302 6.337894 4.780573 2.188195 9 N 9.347201 12.836920 15.774157 9.533082 11.073352 10 C 3.855032 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663275 2.955943 6.379400 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417159 2.905839 14 C 3.915614 4.097599 6.379215 2.812165 5.019345 15 C 1.747908 4.142669 7.828810 3.018106 4.299112 16 C 5.222579 1.351158 3.588586 3.733996 3.458983 17 C 6.249028 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249735 9.964283 4.387584 5.646046 19 C 6.528527 2.333015 2.342845 4.863910 4.498610 20 C 7.393880 4.108485 2.353237 4.132969 4.652271 21 C 5.946982 3.786422 6.064075 4.199548 1.341379 22 C 1.711330 5.999789 10.139858 5.129210 5.858985 23 C 7.487969 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627165 11.121978 5.182231 6.599862 25 C 7.065173 5.348266 6.575773 4.016012 2.087414 26 C 4.701655 8.713961 12.424579 6.547424 7.723569 27 C 4.970654 8.055285 11.063228 4.902569 6.682811 28 C 6.075740 9.988513 13.527976 7.469161 8.741901 29 C 6.288125 9.417443 12.283780 6.072191 7.833955 30 C 6.762372 10.309697 13.468972 7.269226 8.795591 31 C 8.187135 11.699648 14.728093 8.494217 10.032658 32 H 2.769453 2.339241 6.064693 3.302164 4.100264 33 H 3.272988 3.889419 7.435484 2.587782 2.072560 34 H 3.395214 2.302453 6.348842 3.352500 2.058586 35 H 4.378019 4.953637 6.936589 2.522884 5.184639 36 H 4.785774 3.911477 5.444615 3.097263 5.164600 37 H 3.825250 4.606207 7.062938 3.842025 5.932258 38 H 5.199042 4.597064 6.386039 0.976439 2.440790 39 H 6.456631 4.490666 4.496179 2.321715 3.855014 40 H 6.931659 2.570471 2.607492 5.836679 5.199620 41 H 8.349397 5.192342 2.596162 4.753845 5.450069 42 H 5.850899 3.408414 6.088301 4.873189 2.131038 43 H 2.446997 6.809601 11.099114 6.173005 6.681558 44 H 8.000520 6.350295 7.067630 4.610712 3.128576 45 H 4.433104 8.685787 12.660776 7.042560 7.965566 46 H 4.898829 7.437324 10.140945 3.976974 6.031807 47 H 6.776345 10.845242 14.520874 8.507251 9.645832 48 H 7.111680 9.897046 12.404846 6.229656 8.143647 6 7 8 9 10 6 N 0.000000 7 N 5.083140 0.000000 8 N 6.952945 2.253224 0.000000 9 N 7.606587 10.681272 12.678829 0.000000 10 C 3.224171 2.970455 4.485743 10.370035 0.000000 11 C 2.492986 4.448788 5.927500 10.041521 1.560074 12 C 3.572230 2.424718 3.605066 10.414143 1.545752 13 C 4.664692 3.411211 4.380825 11.812133 1.533402 14 C 3.019106 5.375733 7.006758 10.087146 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292292 4.646100 12.912490 2.575000 17 C 5.490908 3.698249 4.703213 12.204543 2.546233 18 C 1.376119 5.980597 7.747651 6.861637 4.431534 19 C 6.845333 5.212911 5.189189 14.208949 3.864437 20 C 6.825960 4.722362 5.238302 13.557960 3.841314 21 C 6.045946 2.196891 1.322757 12.266114 3.592384 22 C 2.313537 6.461596 7.933194 7.770892 4.805643 23 C 7.387940 5.367774 5.444550 14.479844 4.329657 24 C 2.451807 6.695911 8.596754 5.392259 5.540078 25 C 6.392532 1.322913 1.352326 11.723796 4.116078 26 C 3.740693 7.870466 9.662104 4.830556 6.826804 27 C 2.826849 6.505977 8.586409 4.832318 5.600763 28 C 4.874537 8.729442 10.589120 3.508878 7.925207 29 C 4.211454 7.517034 9.613785 3.510406 6.892691 30 C 5.067721 8.575651 10.571315 2.591161 7.958750 31 C 6.462399 9.707550 11.709330 1.162439 9.276191 32 H 3.327738 4.961398 6.080314 10.932576 2.142769 33 H 2.954650 2.728085 4.164348 9.436925 2.158644 34 H 4.049785 3.300329 3.916926 11.093591 2.193285 35 H 2.785944 5.282414 7.155233 9.300052 2.825146 36 H 4.056500 5.498392 6.956222 11.049917 2.763662 37 H 3.254021 6.380948 7.966989 10.131362 3.498595 38 H 3.777757 1.925354 4.054119 9.700628 1.932045 39 H 5.262239 3.551822 4.948274 11.501527 2.706502 40 H 7.577885 6.046854 5.739964 15.048891 4.727424 41 H 7.568125 5.301548 5.829054 13.968113 4.711478 42 H 6.396378 3.225999 2.151505 12.873577 4.000541 43 H 3.357286 7.318643 8.674077 7.742366 5.824543 44 H 7.097012 2.102349 2.148838 11.886334 4.950528 45 H 4.104018 8.277754 9.912099 5.632104 7.118145 46 H 2.444922 5.767941 7.928378 5.652853 4.819294 47 H 5.841531 9.676526 11.460736 3.490059 8.904342 48 H 4.841160 7.659390 9.816070 3.492967 7.220732 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623926 4.912811 18 C 3.671426 4.438503 5.901751 4.274157 2.218382 19 C 4.436438 4.399977 2.450150 4.842505 5.822604 20 C 4.739935 4.802972 2.440806 4.679236 6.165203 21 C 4.893587 2.531436 3.603647 6.108205 5.427310 22 C 3.911266 4.569721 6.185961 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935946 5.559448 7.037314 5.324591 3.581297 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165647 6.695169 8.331526 6.599634 4.727130 27 C 5.214503 5.811743 7.050168 5.366736 4.117580 28 C 7.356297 7.822894 9.434293 7.673192 5.973911 29 C 6.576289 7.078810 8.319433 6.637645 5.502615 30 C 7.537835 7.995418 9.434196 7.694610 6.303147 31 C 8.912041 9.317551 10.733017 9.000062 7.713592 32 H 1.094573 2.816027 2.629856 2.151242 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740126 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093056 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743811 39 H 3.754065 3.871602 2.129349 3.632915 4.938599 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623712 5.711582 3.426257 5.385128 7.023323 42 H 5.082385 2.871508 3.911013 6.383691 5.610264 43 H 4.945875 5.446545 7.187399 5.796312 3.496817 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352652 6.869987 8.599402 6.907762 4.857680 46 H 4.559826 5.213323 6.203698 4.604346 3.708124 47 H 8.296552 8.725017 10.418670 8.649083 6.871382 48 H 7.039586 7.512613 8.569139 6.966224 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810997 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287552 6.816624 4.489372 4.968111 22 C 6.652305 7.287900 1.372822 8.004551 8.553537 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790311 1.469619 9.260200 9.158670 25 C 4.868458 4.321522 7.245383 5.534888 5.046610 26 C 9.121536 9.147840 2.509727 10.486503 10.512988 27 C 8.108501 7.569880 2.479903 9.409001 8.940805 28 C 10.316312 10.141112 3.778348 11.673623 11.519063 29 C 9.428788 8.737542 3.759335 10.712061 10.097866 30 C 10.459655 9.962889 4.270505 11.781725 11.336341 31 C 11.804696 11.180054 5.699207 13.112179 12.543596 32 H 2.737066 3.848250 4.306415 3.965323 4.814160 33 H 4.134940 4.488026 3.615738 5.466169 5.743749 34 H 2.891696 4.127453 4.771049 4.169371 5.121765 35 H 4.557348 3.838207 4.084242 5.576600 4.990204 36 H 3.362631 2.994981 5.340599 4.143311 3.838147 37 H 4.538616 4.624577 4.295114 5.499224 5.569500 38 H 4.017312 2.902305 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399808 1.084098 42 H 3.659544 4.779515 7.089180 4.344960 5.339372 43 H 7.570608 8.327174 2.219003 8.912164 9.579551 44 H 5.755359 4.870744 7.951393 6.316566 5.500901 45 H 9.244934 9.539858 2.743337 10.612675 10.879384 46 H 7.344953 6.609501 2.665950 8.600254 7.968668 47 H 11.248118 11.171494 4.654610 12.614357 12.548301 48 H 9.768600 8.819937 4.627223 10.996832 10.146701 21 22 23 24 25 21 C 0.000000 22 C 6.865371 0.000000 23 C 5.034212 8.842610 0.000000 24 C 7.809767 2.537811 9.794826 0.000000 25 C 2.087964 7.656288 5.589222 7.938354 0.000000 26 C 8.860940 3.027165 11.096146 1.402481 9.063265 27 C 7.964238 3.773352 9.752132 1.402074 7.737783 28 C 9.897132 4.409801 12.199399 2.423938 9.886056 29 C 9.100154 4.955240 10.985597 2.424430 8.681791 30 C 10.010127 5.216335 12.154661 2.801100 9.716585 31 C 11.236133 6.621422 13.424529 4.229821 10.792513 32 H 4.930143 4.212457 4.835369 5.685515 6.023397 33 H 3.204904 3.814900 6.126655 4.638948 3.869540 34 H 2.645420 4.587720 5.111642 6.034177 4.133730 35 H 6.388392 4.860810 5.730785 4.884353 6.510185 36 H 6.128441 5.779454 4.318537 6.387746 6.558243 37 H 6.990520 4.636662 5.932660 5.352263 7.578215 38 H 3.678117 5.655558 5.122436 5.609574 3.143103 39 H 4.679331 7.269670 3.373134 7.411564 4.271891 40 H 4.997365 8.505792 2.161842 9.976023 6.280265 41 H 5.756659 9.426393 2.144062 9.831604 5.516548 42 H 1.081221 6.931532 5.128254 8.198133 3.147717 43 H 7.601008 1.080640 9.813831 2.947279 8.460983 44 H 3.133525 8.476912 6.176835 8.503699 1.081383 45 H 9.019502 2.730975 11.340577 2.164020 9.448712 46 H 7.351814 4.035938 8.845537 2.145650 7.018470 47 H 10.754748 5.070998 13.190496 3.407457 10.803953 48 H 9.422007 5.897059 11.138260 3.408126 8.776339 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136427 8.072413 7.514959 8.387776 33 H 5.721126 4.944211 6.821088 6.181778 7.024318 34 H 7.062248 6.492059 8.281274 7.799361 8.611934 35 H 6.220046 4.672093 7.159064 5.857736 7.008480 36 H 7.680662 6.352815 8.737943 7.591617 8.703931 37 H 6.509327 5.543292 7.605441 6.793175 7.733993 38 H 6.934314 5.261417 7.787764 6.336991 7.532054 39 H 8.798640 7.011791 9.683942 8.086958 9.371951 40 H 11.143492 10.233291 12.379580 11.563777 12.577497 41 H 11.211143 9.483316 12.144321 10.562413 11.853847 42 H 9.180937 8.513991 10.297778 9.706056 10.541624 43 H 2.920384 4.319171 4.255578 5.319338 5.297541 44 H 9.627759 8.152989 10.338827 8.975401 10.043390 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341323 3.261744 0.000000 34 H 9.973370 2.603377 1.780094 0.000000 35 H 8.249920 3.058834 4.249791 4.735872 0.000000 36 H 9.982305 2.499366 4.712258 4.526215 1.776515 37 H 9.042501 2.476770 4.853559 4.871831 1.774490 38 H 8.699071 4.031752 2.587879 3.459652 3.476231 39 H 10.520376 4.305858 4.524069 4.585745 3.527390 40 H 13.934702 4.492635 6.144181 4.649093 6.449379 41 H 12.998072 5.792899 6.597534 6.122849 5.550078 42 H 11.814057 4.889320 3.590346 2.545345 6.820986 43 H 6.631976 5.145994 4.654050 5.368057 5.917950 44 H 11.022289 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837746 5.915678 7.074697 6.688159 46 H 4.597401 5.567249 4.465503 5.991547 3.809921 47 H 2.673269 8.950979 7.705384 9.117816 8.180204 48 H 2.674341 8.044099 6.678999 8.328897 6.072664 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950465 6.148081 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772282 2.500857 4.298288 42 H 6.392286 7.163625 4.507817 5.346327 4.632111 43 H 6.816168 5.599043 6.648981 8.330259 9.345325 44 H 7.241571 8.324758 3.667312 4.655989 7.096517 45 H 7.994208 6.725745 7.455402 9.302785 11.180635 46 H 5.517958 4.926139 4.358844 5.995207 9.476984 47 H 9.725459 8.521596 8.815289 10.740896 13.282379 48 H 7.835151 7.203286 6.429951 8.063328 11.906445 41 42 43 44 45 41 H 0.000000 42 H 6.217332 0.000000 43 H 10.471576 7.594974 0.000000 44 H 5.780934 4.164694 9.283708 0.000000 45 H 11.649245 9.216760 2.258559 10.095814 0.000000 46 H 8.464613 7.965534 4.788847 7.408687 4.295500 47 H 13.195289 11.108128 4.705748 11.263765 2.454263 48 H 10.506720 10.117338 6.341168 8.950983 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626001 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319342387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2420 921. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2247. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2725 1896. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000503 -0.000002328 -0.000001585 2 9 0.000000292 -0.000001745 -0.000000400 3 9 -0.000000231 0.000000974 0.000000226 4 8 -0.000000130 0.000001047 0.000000415 5 7 0.000000087 -0.000000868 0.000002329 6 7 0.000000191 -0.000000149 -0.000001133 7 7 -0.000000152 0.000000291 0.000002805 8 7 0.000000033 -0.000000827 0.000003974 9 7 -0.000000294 0.000001878 -0.000000482 10 6 -0.000000034 0.000000053 0.000000179 11 6 0.000000093 -0.000000340 -0.000001220 12 6 0.000000155 -0.000001019 0.000001031 13 6 -0.000000093 0.000000268 0.000000145 14 6 -0.000000065 0.000000776 -0.000002088 15 6 0.000000160 -0.000000752 -0.000001167 16 6 0.000000134 -0.000000623 0.000000094 17 6 -0.000000287 0.000001444 0.000000384 18 6 0.000000192 -0.000000901 -0.000001152 19 6 0.000000100 -0.000000406 -0.000000018 20 6 -0.000000348 0.000001697 0.000000426 21 6 0.000000064 -0.000001271 0.000002883 22 6 0.000000446 -0.000002031 -0.000001584 23 6 -0.000000106 0.000000780 0.000000219 24 6 0.000000099 -0.000000324 -0.000001031 25 6 -0.000000341 0.000000214 0.000004037 26 6 0.000000270 -0.000000931 -0.000001313 27 6 -0.000000135 0.000000936 -0.000000776 28 6 0.000000068 -0.000000418 -0.000001145 29 6 -0.000000223 0.000001481 -0.000000523 30 6 -0.000000045 0.000000852 -0.000000796 31 6 -0.000000328 0.000001347 -0.000000590 32 1 0.000000271 -0.000001012 -0.000001471 33 1 0.000000177 -0.000001093 0.000001071 34 1 0.000000285 -0.000001857 0.000000764 35 1 -0.000000179 0.000001523 -0.000001818 36 1 -0.000000112 0.000001155 -0.000002042 37 1 0.000000039 0.000000528 -0.000003009 38 1 -0.000000305 0.000001170 0.000001374 39 1 -0.000000412 0.000002156 0.000000595 40 1 0.000000216 -0.000001132 -0.000000214 41 1 -0.000000504 0.000002591 0.000000658 42 1 0.000000274 -0.000002237 0.000002743 43 1 0.000000575 -0.000002796 -0.000001673 44 1 -0.000000368 0.000000856 0.000004623 45 1 0.000000419 -0.000001886 -0.000001623 46 1 -0.000000221 0.000001416 -0.000000539 47 1 0.000000223 -0.000000905 -0.000001316 48 1 -0.000000452 0.000002419 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004623 RMS 0.000001254 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 0.000000029 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 77 DE= -1.14D-11 DEPred=-2.27D-11 R= 5.02D-01 Trust test= 5.02D-01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00062 0.00190 0.00289 0.00328 0.00465 Eigenvalues --- 0.00563 0.00969 0.01197 0.01459 0.01602 Eigenvalues --- 0.01822 0.01886 0.01940 0.02069 0.02083 Eigenvalues --- 0.02130 0.02138 0.02149 0.02175 0.02194 Eigenvalues --- 0.02196 0.02206 0.02211 0.02235 0.02246 Eigenvalues --- 0.02265 0.02270 0.02278 0.02300 0.02454 Eigenvalues --- 0.02516 0.02580 0.02864 0.02919 0.03848 Eigenvalues --- 0.04613 0.04938 0.05493 0.05609 0.05686 Eigenvalues --- 0.05776 0.05832 0.06325 0.06616 0.06762 Eigenvalues --- 0.07192 0.08011 0.08452 0.09290 0.11660 Eigenvalues --- 0.13387 0.14573 0.15853 0.15969 0.15999 Eigenvalues --- 0.16002 0.16004 0.16006 0.16013 0.16022 Eigenvalues --- 0.16045 0.16069 0.16116 0.16868 0.17361 Eigenvalues --- 0.17588 0.18804 0.19970 0.21962 0.22381 Eigenvalues --- 0.22717 0.23130 0.23480 0.23796 0.24168 Eigenvalues --- 0.24496 0.24717 0.24952 0.25008 0.25054 Eigenvalues --- 0.25224 0.25705 0.25851 0.26411 0.27392 Eigenvalues --- 0.28474 0.29139 0.29878 0.30614 0.31671 Eigenvalues --- 0.32362 0.32941 0.34352 0.34446 0.34470 Eigenvalues --- 0.34533 0.34802 0.34847 0.35142 0.35196 Eigenvalues --- 0.35404 0.35420 0.35458 0.35500 0.35549 Eigenvalues --- 0.35625 0.35677 0.35850 0.36022 0.36192 Eigenvalues --- 0.37031 0.41490 0.42224 0.42494 0.42849 Eigenvalues --- 0.43020 0.44780 0.45201 0.45741 0.46417 Eigenvalues --- 0.46740 0.47207 0.47551 0.47707 0.47861 Eigenvalues --- 0.48814 0.48951 0.50278 0.50992 0.52643 Eigenvalues --- 0.53655 0.54453 0.56359 0.57651 0.61632 Eigenvalues --- 0.66015 0.67069 1.26295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.24737094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60763 0.39237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 -0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 -0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 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2.14395 -0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 -0.00000 0.00000 -0.00000 1.92226 A58 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 -0.00000 -0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 -0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 -0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 0.00000 -0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 -0.00000 -0.00000 0.00000 0.00000 2.12281 A68 2.15755 -0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 -0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 -0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 0.00000 -0.00000 0.00000 0.00000 2.09127 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 0.00000 -0.00000 0.00000 0.00000 2.09202 A78 2.09107 -0.00000 -0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 0.00000 -0.00000 0.00000 0.00000 2.09450 A83 2.09663 -0.00000 -0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 -0.00000 0.00000 0.00000 3.14099 A85 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 -0.00000 0.00000 0.00000 0.00653 D2 3.12441 -0.00000 -0.00000 -0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13334 0.00000 -0.00000 -0.00000 -0.00000 3.13334 D5 -2.80375 -0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 0.00000 0.00000 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D79 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 0.00000 -0.00000 0.00000 0.00000 -0.00817 D85 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00175 D86 -3.13559 -0.00000 0.00000 0.00000 0.00000 -3.13558 D87 3.13902 -0.00000 -0.00000 0.00000 0.00000 3.13902 D88 0.00168 0.00000 0.00000 0.00000 0.00000 0.00169 D89 -3.04739 0.00000 0.00001 0.00001 0.00002 -3.04737 D90 0.09479 0.00000 0.00001 0.00001 0.00002 0.09480 D91 0.09869 0.00000 0.00001 0.00001 0.00002 0.09871 D92 -3.04232 0.00000 0.00001 0.00001 0.00002 -3.04230 D93 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 -0.00000 0.00000 -3.14013 D97 3.14079 0.00000 -0.00000 0.00000 0.00000 3.14079 D98 -0.00241 -0.00000 -0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 -0.00000 0.00000 0.00000 -0.00180 D100 3.13818 -0.00000 -0.00000 0.00000 0.00000 3.13818 D101 -3.13667 -0.00000 0.00000 -0.00000 0.00000 -3.13667 D102 0.01224 0.00000 0.00000 0.00000 0.00000 0.01224 D103 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00000 0.00000 -3.12993 D105 3.13753 -0.00000 -0.00000 0.00000 -0.00000 3.13753 D106 -0.00207 0.00000 -0.00000 0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 -0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 -0.00000 -0.00000 -0.00000 3.14009 D109 -0.00224 0.00000 -0.00000 0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 0.00000 -0.00000 -0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 -0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 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 0.000013 0.000004 NO Predicted change in Energy=-2.839368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709252 2.571368 2 9 0 -3.564337 -1.101393 1.742717 3 9 0 -7.000650 -1.092423 -1.427758 4 8 0 -0.861640 0.273344 -1.259777 5 7 0 -2.120109 2.033935 0.719877 6 7 0 1.546558 -1.026231 0.237134 7 7 0 -1.816565 2.732723 -0.393774 8 7 0 -3.499041 3.732976 0.722375 9 7 0 8.638081 0.955663 -1.671412 10 6 0 -1.551099 -0.214859 -0.139020 11 6 0 -0.886721 -1.567960 0.262912 12 6 0 -1.421562 0.801592 1.018304 13 6 0 -3.028170 -0.455071 -0.473508 14 6 0 -0.802797 -2.519041 -0.932065 15 6 0 0.476096 -1.389248 0.874511 16 6 0 -3.962145 -0.883093 0.470034 17 6 0 -3.505822 -0.255410 -1.770191 18 6 0 2.646862 -0.972225 1.061827 19 6 0 -5.298108 -1.104235 0.181631 20 6 0 -4.838128 -0.464446 -2.111035 21 6 0 -3.125361 2.640814 1.368309 22 6 0 2.399015 -1.310549 2.369018 23 6 0 -5.713728 -0.885738 -1.123079 24 6 0 3.941210 -0.567678 0.495449 25 6 0 -2.673275 3.739749 -0.348535 26 6 0 5.121319 -0.598887 1.252630 27 6 0 4.005419 -0.137039 -0.837307 28 6 0 6.329460 -0.207870 0.701072 29 6 0 5.208903 0.255618 -1.400072 30 6 0 6.380270 0.223318 -0.632149 31 6 0 7.625039 0.627030 -1.205569 32 1 0 -1.531936 -2.012256 1.027366 33 1 0 -0.362467 1.029550 1.164186 34 1 0 -1.834816 0.404881 1.945669 35 1 0 -0.143711 -2.105438 -1.696715 36 1 0 -1.792605 -2.678739 -1.367353 37 1 0 -0.405876 -3.486448 -0.613713 38 1 0 -1.052407 1.228940 -1.322045 39 1 0 -2.797162 0.066050 -2.525140 40 1 0 -5.986651 -1.434922 0.949955 41 1 0 -5.197075 -0.306502 -3.121718 42 1 0 -3.540249 2.262342 2.292250 43 1 0 3.081814 -1.342815 3.205994 44 1 0 -2.693210 4.502185 -1.115140 45 1 0 5.103093 -0.937965 2.283158 46 1 0 3.093023 -0.114463 -1.422620 47 1 0 7.237087 -0.236620 1.294425 48 1 0 5.248646 0.588918 -2.431702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740795 4.675493 0.000000 4 O 4.603964 4.267253 6.291342 0.000000 5 N 5.065620 3.600317 6.181111 2.932995 0.000000 6 N 2.560129 5.328572 8.708100 3.119143 4.800219 7 N 5.924164 4.724378 6.524998 2.776759 1.349319 8 N 7.146086 4.941304 6.337888 4.780571 2.188195 9 N 9.347200 12.836930 15.774155 9.533085 11.073374 10 C 3.855029 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361182 2.389480 3.834543 12 C 3.663270 2.955945 6.379399 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417160 2.905838 14 C 3.915618 4.097595 6.379211 2.812166 5.019345 15 C 1.747908 4.142673 7.828811 3.018102 4.299114 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249028 3.613811 3.609941 2.744413 3.655371 18 C 2.535926 6.249743 9.964285 4.387581 5.646055 19 C 6.528532 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652268 21 C 5.946980 3.786423 6.064068 4.199546 1.341379 22 C 1.711330 5.999797 10.139862 5.129205 5.858987 23 C 7.487972 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627173 11.121978 5.182230 6.599876 25 C 7.065166 5.348269 6.575773 4.016011 2.087414 26 C 4.701655 8.713973 12.424581 6.547425 7.723592 27 C 4.970654 8.055291 11.063226 4.902567 6.682818 28 C 6.075740 9.988524 13.527978 7.469164 8.741926 29 C 6.288125 9.417449 12.283777 6.072190 7.833966 30 C 6.762371 10.309706 13.468971 7.269228 8.795610 31 C 8.187135 11.699657 14.728092 8.494219 10.032679 32 H 2.769453 2.339242 6.064698 3.302164 4.100264 33 H 3.272979 3.889420 7.435484 2.587783 2.072560 34 H 3.395213 2.302454 6.348840 3.352500 2.058586 35 H 4.378023 4.953633 6.936581 2.522883 5.184639 36 H 4.785777 3.911469 5.444610 3.097267 5.164599 37 H 3.825255 4.606205 7.062937 3.842025 5.932259 38 H 5.199034 4.597065 6.386039 0.976439 2.440789 39 H 6.456629 4.490666 4.496179 2.321715 3.855011 40 H 6.931664 2.570470 2.607493 5.836679 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450066 42 H 5.850901 3.408413 6.088291 4.873188 2.131038 43 H 2.446998 6.809610 11.099119 6.172999 6.681559 44 H 8.000512 6.350299 7.067631 4.610712 3.128576 45 H 4.433103 8.685800 12.660780 7.042563 7.965594 46 H 4.898829 7.437327 10.140941 3.976967 6.031804 47 H 6.776344 10.845255 14.520876 8.507255 9.645862 48 H 7.111680 9.897050 12.404841 6.229654 8.143653 6 7 8 9 10 6 N 0.000000 7 N 5.083146 0.000000 8 N 6.952954 2.253224 0.000000 9 N 7.606587 10.681289 12.678857 0.000000 10 C 3.224173 2.970456 4.485742 10.370041 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572240 2.424718 3.605066 10.414161 1.545752 13 C 4.664694 3.411213 4.380822 11.812136 1.533402 14 C 3.019102 5.375734 7.006756 10.087140 2.549144 15 C 1.297660 4.884209 6.485526 8.865571 2.552637 16 C 5.515482 4.292295 4.646099 12.912495 2.575000 17 C 5.490907 3.698249 4.703207 12.204542 2.546233 18 C 1.376119 5.980601 7.747661 6.861637 4.431536 19 C 6.845335 5.212914 5.189186 14.208952 3.864437 20 C 6.825959 4.722364 5.238294 13.557957 3.841314 21 C 6.045957 2.196891 1.322757 12.266141 3.592382 22 C 2.313537 6.461593 7.933198 7.770891 4.805642 23 C 7.387940 5.367776 5.444544 14.479843 4.329657 24 C 2.451807 6.695920 8.596770 5.392259 5.540081 25 C 6.392539 1.322913 1.352326 11.723818 4.116078 26 C 3.740692 7.870484 9.662133 4.830555 6.826810 27 C 2.826850 6.505979 8.586416 4.832317 5.600764 28 C 4.874536 8.729462 10.589152 3.508878 7.925214 29 C 4.211455 7.517041 9.613797 3.510406 6.892695 30 C 5.067721 8.575666 10.571339 2.591160 7.958756 31 C 6.462399 9.707567 11.709356 1.162439 9.276197 32 H 3.327737 4.961399 6.080314 10.932575 2.142769 33 H 2.954664 2.728084 4.164349 9.436946 2.158645 34 H 4.049797 3.300329 3.916926 11.093611 2.193285 35 H 2.785941 5.282414 7.155229 9.300046 2.825145 36 H 4.056497 5.498395 6.956218 11.049912 2.763663 37 H 3.254014 6.380949 7.966987 10.131349 3.498595 38 H 3.777758 1.925354 4.054117 9.700635 1.932045 39 H 5.262236 3.551822 4.948266 11.501524 2.706502 40 H 7.577887 6.046857 5.739962 15.048896 4.727424 41 H 7.568123 5.301548 5.829044 13.968107 4.711478 42 H 6.396391 3.225999 2.151504 12.873607 4.000539 43 H 3.357286 7.318638 8.674080 7.742365 5.824542 44 H 7.097018 2.102349 2.148838 11.886355 4.950529 45 H 4.104016 8.277776 9.912135 5.632104 7.118153 46 H 2.444925 5.767933 7.928373 5.652852 4.819293 47 H 5.841530 9.676551 11.460775 3.490059 8.904350 48 H 4.841162 7.659391 9.816075 3.492966 7.220733 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824093 4.485285 17 C 3.565949 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438513 5.901752 4.274154 2.218382 19 C 4.436438 4.399977 2.450151 4.842501 5.822606 20 C 4.739936 4.802971 2.440806 4.679234 6.165203 21 C 4.893587 2.531437 3.603643 6.108202 5.427314 22 C 3.911266 4.569724 6.185962 4.754914 2.436670 23 C 5.068175 5.084809 2.796361 5.178939 6.523635 24 C 4.935945 5.559461 7.037316 5.324587 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165646 6.695189 8.331531 6.599624 4.727129 27 C 5.214504 5.811751 7.050168 5.366736 4.117581 28 C 7.356296 7.822915 9.434298 7.673183 5.973910 29 C 6.576290 7.078821 8.319434 6.637643 5.502616 30 C 7.537835 7.995435 9.434199 7.694604 6.303147 31 C 8.912041 9.317569 10.733020 9.000055 7.713592 32 H 1.094573 2.816026 2.629860 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144956 2.576371 34 H 2.760916 1.090029 2.831259 4.230335 3.115540 35 H 2.163581 4.177924 3.541192 1.090941 2.740127 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731217 3.776474 3.743807 39 H 3.754066 3.871600 2.129349 3.632916 4.938597 40 H 5.147719 5.083965 3.426217 5.620467 6.463348 41 H 5.623714 5.711580 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911007 6.383689 5.610270 43 H 4.945876 5.446546 7.187400 5.796313 3.496817 44 H 6.481443 4.456799 5.009819 7.273569 6.979413 45 H 6.352649 6.870010 8.599408 6.907749 4.857678 46 H 4.559828 5.213324 6.203695 4.604352 3.708126 47 H 8.296550 8.725041 10.418676 8.649072 6.871381 48 H 7.039588 7.512620 8.569138 6.966225 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636048 6.810996 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731625 4.287546 6.816636 4.489368 4.968103 22 C 6.652309 7.287899 1.372822 8.004556 8.553538 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909688 7.790310 1.469619 9.260204 9.158668 25 C 4.868460 4.321519 7.245389 5.534889 5.046608 26 C 9.121544 9.147841 2.509727 10.486509 10.512988 27 C 8.108503 7.569877 2.479904 9.409002 8.940800 28 C 10.316319 10.141113 3.778347 11.673629 11.519062 29 C 9.428790 8.737538 3.759335 10.712062 10.097861 30 C 10.459660 9.962888 4.270505 11.781729 11.336339 31 C 11.804701 11.180052 5.699206 13.112182 12.543593 32 H 2.737069 3.848254 4.306414 3.965327 4.814165 33 H 4.134940 4.488025 3.615749 5.466169 5.743748 34 H 2.891696 4.127452 4.771061 4.169371 5.121764 35 H 4.557342 3.838202 4.084241 5.576593 4.990197 36 H 3.362624 2.994982 5.340597 4.143303 3.838146 37 H 4.538614 4.624578 4.295109 5.499222 5.569500 38 H 4.017313 2.902305 4.920626 5.072545 4.221581 39 H 3.350989 1.084197 6.601647 3.866640 2.149059 40 H 2.152548 3.865870 8.646626 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659539 4.779507 7.089196 4.344953 5.339361 43 H 7.570613 8.327173 2.219003 8.912170 9.579552 44 H 5.755362 4.870743 7.951397 6.316569 5.500900 45 H 9.244943 9.539860 2.743336 10.612682 10.879385 46 H 7.344953 6.609495 2.665950 8.600252 7.968661 47 H 11.248126 11.171496 4.654609 12.614364 12.548302 48 H 9.768601 8.819932 4.627223 10.996831 10.146695 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034206 8.842613 0.000000 24 C 7.809785 2.537811 9.794826 0.000000 25 C 2.087964 7.656287 5.589221 7.938366 0.000000 26 C 8.860970 3.027165 11.096149 1.402481 9.063288 27 C 7.964247 3.773352 9.752130 1.402074 7.737786 28 C 9.897163 4.409801 12.199401 2.423938 9.886081 29 C 9.100168 4.955239 10.985595 2.424430 8.681799 30 C 10.010152 5.216334 12.154661 2.801100 9.716604 31 C 11.236160 6.621421 13.424529 4.229821 10.792534 32 H 4.930143 4.212457 4.835374 5.685514 6.023398 33 H 3.204906 3.814901 6.126655 4.638964 3.869539 34 H 2.645420 4.587728 5.111641 6.034193 4.133731 35 H 6.388389 4.860812 5.730777 4.884350 6.510183 36 H 6.128436 5.779454 4.318533 6.387742 6.558243 37 H 6.990519 4.636662 5.932659 5.352254 7.578215 38 H 3.678115 5.655552 5.122437 5.609576 3.143102 39 H 4.679324 7.269667 3.373134 7.411561 4.271887 40 H 4.997362 8.505798 2.161842 9.976027 6.280267 41 H 5.756650 9.426393 2.144062 9.831601 5.516544 42 H 1.081221 6.931544 5.128244 8.198155 3.147717 43 H 7.601013 1.080641 9.813834 2.947279 8.460980 44 H 3.133524 8.476909 6.176836 8.503708 1.081383 45 H 9.019537 2.730976 11.340581 2.164020 9.448741 46 H 7.351812 4.035937 8.845533 2.145650 7.018461 47 H 10.754785 5.070998 13.190500 3.407457 10.803985 48 H 9.422015 5.897058 11.138256 3.408125 8.776340 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136428 8.072411 7.514960 8.387775 33 H 5.721149 4.944223 6.821112 6.181793 7.024338 34 H 7.062271 6.492070 8.281297 7.799374 8.611953 35 H 6.220038 4.672094 7.159056 5.857736 7.008476 36 H 7.680654 6.352816 8.737935 7.591617 8.703927 37 H 6.509311 5.543290 7.605424 6.793170 7.733982 38 H 6.934321 5.261414 7.787772 6.336991 7.532060 39 H 8.798638 7.011785 9.683940 8.086952 9.371948 40 H 11.143499 10.233292 12.379587 11.563779 12.577501 41 H 11.211141 9.483309 12.144318 10.562407 11.853843 42 H 9.180970 8.514004 10.297813 9.706073 10.541652 43 H 2.920384 4.319170 4.255577 5.319337 5.297539 44 H 9.627780 8.152989 10.338850 8.975407 10.043407 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341344 3.261742 0.000000 34 H 9.973390 2.603376 1.780094 0.000000 35 H 8.249915 3.058834 4.249795 4.735873 0.000000 36 H 9.982300 2.499365 4.712260 4.526213 1.776515 37 H 9.042488 2.476771 4.853561 4.871832 1.774489 38 H 8.699077 4.031753 2.587879 3.459651 3.476231 39 H 10.520373 4.305863 4.524069 4.585744 3.527385 40 H 13.934706 4.492638 6.144181 4.649092 6.449372 41 H 12.998066 5.792904 6.597533 6.122848 5.550071 42 H 11.814087 4.889319 3.590349 2.545345 6.820983 43 H 6.631974 5.145994 4.654049 5.368064 5.917953 44 H 11.022308 6.955346 4.763075 5.185874 7.106255 45 H 4.580463 6.837742 5.915704 7.074723 6.688148 46 H 4.597401 5.567252 4.465506 5.991551 3.809929 47 H 2.673270 8.950976 7.705412 9.117843 8.180195 48 H 2.674341 8.044100 6.679009 8.328906 6.072667 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977424 4.811925 0.000000 39 H 3.143799 4.689568 2.417420 0.000000 40 H 4.950456 6.148078 6.050198 4.949954 0.000000 41 H 4.505077 6.273575 4.772282 2.500857 4.298288 42 H 6.392279 7.163624 4.507816 5.346319 4.632105 43 H 6.816169 5.599045 6.648973 8.330255 9.345333 44 H 7.241572 8.324758 3.667312 4.655986 7.096521 45 H 7.994196 6.725724 7.455410 9.302784 11.180644 46 H 5.517964 4.926145 4.358835 5.995199 9.476983 47 H 9.725448 8.521576 8.815299 10.740895 13.282388 48 H 7.835154 7.203285 6.429949 8.063321 11.906445 41 42 43 44 45 41 H 0.000000 42 H 6.217321 0.000000 43 H 10.471575 7.594985 0.000000 44 H 5.780932 4.164694 9.283702 0.000000 45 H 11.649244 9.216800 2.258561 10.095840 0.000000 46 H 8.464605 7.965536 4.788846 7.408676 4.295500 47 H 13.195287 11.108170 4.705748 11.263795 2.454263 48 H 10.506712 10.117349 6.341165 8.950982 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7316434161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 24. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2296 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 24. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3378 2957. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000515 -0.000002314 -0.000001562 2 9 0.000000368 -0.000001726 -0.000000357 3 9 -0.000000123 0.000000998 0.000000281 4 8 -0.000000233 0.000001110 0.000000488 5 7 0.000000075 -0.000000762 0.000002225 6 7 0.000000138 -0.000000091 -0.000001153 7 7 -0.000000146 0.000000247 0.000002806 8 7 -0.000000045 -0.000000771 0.000004096 9 7 -0.000000263 0.000001880 -0.000000500 10 6 -0.000000022 0.000000074 0.000000056 11 6 0.000000070 -0.000000266 -0.000001163 12 6 0.000000089 -0.000000967 0.000001112 13 6 -0.000000040 0.000000298 0.000000234 14 6 -0.000000015 0.000000780 -0.000002071 15 6 0.000000189 -0.000000882 -0.000001272 16 6 0.000000058 -0.000000639 -0.000000089 17 6 -0.000000292 0.000001423 0.000000435 18 6 0.000000196 -0.000000885 -0.000001271 19 6 0.000000191 -0.000000393 0.000000035 20 6 -0.000000297 0.000001699 0.000000470 21 6 0.000000067 -0.000001380 0.000003048 22 6 0.000000469 -0.000002067 -0.000001516 23 6 -0.000000282 0.000000745 0.000000129 24 6 0.000000088 -0.000000285 -0.000001079 25 6 -0.000000230 0.000000137 0.000003901 26 6 0.000000145 -0.000000981 -0.000001260 27 6 -0.000000167 0.000000877 -0.000000659 28 6 0.000000198 -0.000000404 -0.000001010 29 6 -0.000000378 0.000001472 -0.000000654 30 6 -0.000000158 0.000000810 -0.000000743 31 6 -0.000000102 0.000001427 -0.000000668 32 1 0.000000205 -0.000000983 -0.000001506 33 1 0.000000140 -0.000001101 0.000001063 34 1 0.000000325 -0.000001866 0.000000734 35 1 -0.000000192 0.000001515 -0.000001795 36 1 -0.000000113 0.000001153 -0.000002046 37 1 0.000000038 0.000000525 -0.000002990 38 1 -0.000000275 0.000001109 0.000001367 39 1 -0.000000422 0.000002145 0.000000600 40 1 0.000000184 -0.000001124 -0.000000257 41 1 -0.000000511 0.000002588 0.000000660 42 1 0.000000305 -0.000002268 0.000002709 43 1 0.000000569 -0.000002795 -0.000001642 44 1 -0.000000351 0.000000860 0.000004591 45 1 0.000000417 -0.000001841 -0.000001655 46 1 -0.000000224 0.000001383 -0.000000515 47 1 0.000000245 -0.000000864 -0.000001345 48 1 -0.000000403 0.000002403 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004591 RMS 0.000001253 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 0.000000033 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= -4.50D-11 DEPred=-2.84D-12 R= 1.59D+01 Trust test= 1.59D+01 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00055 0.00154 0.00302 0.00355 0.00559 Eigenvalues --- 0.00569 0.00970 0.01225 0.01480 0.01592 Eigenvalues --- 0.01824 0.01926 0.01969 0.02070 0.02083 Eigenvalues --- 0.02135 0.02144 0.02161 0.02177 0.02196 Eigenvalues --- 0.02197 0.02208 0.02211 0.02238 0.02249 Eigenvalues --- 0.02265 0.02274 0.02281 0.02298 0.02452 Eigenvalues --- 0.02517 0.02580 0.02850 0.02892 0.03886 Eigenvalues --- 0.04806 0.04940 0.05511 0.05620 0.05683 Eigenvalues --- 0.05770 0.05849 0.06384 0.06603 0.06816 Eigenvalues --- 0.07430 0.08162 0.08428 0.09353 0.12279 Eigenvalues --- 0.13764 0.14678 0.15839 0.15975 0.16001 Eigenvalues --- 0.16003 0.16005 0.16006 0.16013 0.16026 Eigenvalues --- 0.16058 0.16067 0.16152 0.16906 0.17205 Eigenvalues --- 0.17624 0.18909 0.20211 0.21972 0.22387 Eigenvalues --- 0.22740 0.23130 0.23458 0.23897 0.24162 Eigenvalues --- 0.24400 0.24673 0.24934 0.25012 0.25085 Eigenvalues --- 0.25234 0.25726 0.25854 0.26374 0.27342 Eigenvalues --- 0.28503 0.29120 0.29841 0.30447 0.31905 Eigenvalues --- 0.32454 0.33147 0.34298 0.34446 0.34456 Eigenvalues --- 0.34496 0.34784 0.34924 0.35142 0.35253 Eigenvalues --- 0.35406 0.35420 0.35461 0.35500 0.35552 Eigenvalues --- 0.35621 0.35662 0.35861 0.36025 0.36224 Eigenvalues --- 0.36860 0.41398 0.41771 0.42609 0.42807 Eigenvalues --- 0.43077 0.44570 0.45044 0.45769 0.46429 Eigenvalues --- 0.46748 0.47077 0.47631 0.47773 0.47824 Eigenvalues --- 0.48749 0.48840 0.50261 0.50985 0.52765 Eigenvalues --- 0.53639 0.54383 0.56713 0.57505 0.61708 Eigenvalues --- 0.66059 0.67039 1.26899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.45023887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74947 0.25053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 -0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 -0.00000 -0.00000 1.85559 A18 1.91960 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 0.00000 -0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 -0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 -0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 -0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.626426D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747122 -1.709289 2.571357 2 9 0 -3.564329 -1.101381 1.742723 3 9 0 -7.000661 -1.092408 -1.427732 4 8 0 -0.861643 0.273329 -1.259793 5 7 0 -2.120089 2.033933 0.719865 6 7 0 1.546553 -1.026236 0.237131 7 7 0 -1.816550 2.732714 -0.393792 8 7 0 -3.499005 3.732986 0.722371 9 7 0 8.638068 0.955710 -1.671392 10 6 0 -1.551098 -0.214867 -0.139030 11 6 0 -0.886725 -1.567971 0.262904 12 6 0 -1.421548 0.801586 1.018290 13 6 0 -3.028171 -0.455073 -0.473508 14 6 0 -0.802805 -2.519054 -0.932072 15 6 0 0.476092 -1.389265 0.874504 16 6 0 -3.962144 -0.883085 0.470041 17 6 0 -3.505830 -0.255415 -1.770189 18 6 0 2.646856 -0.972238 1.061825 19 6 0 -5.298109 -1.104221 0.181647 20 6 0 -4.838139 -0.464446 -2.111025 21 6 0 -3.125329 2.640823 1.368305 22 6 0 2.399011 -1.310580 2.369012 23 6 0 -5.713735 -0.885728 -1.123062 24 6 0 3.941204 -0.567679 0.495453 25 6 0 -2.673250 3.739747 -0.348548 26 6 0 5.121310 -0.598877 1.252637 27 6 0 4.005413 -0.137038 -0.837303 28 6 0 6.329449 -0.207848 0.701084 29 6 0 5.208895 0.255631 -1.400063 30 6 0 6.380259 0.223341 -0.632136 31 6 0 7.625027 0.627067 -1.205552 32 1 0 -1.531944 -2.012262 1.027358 33 1 0 -0.362450 1.029538 1.164165 34 1 0 -1.834797 0.404880 1.945659 35 1 0 -0.143715 -2.105456 -1.696720 36 1 0 -1.792613 -2.678745 -1.367362 37 1 0 -0.405891 -3.486463 -0.613717 38 1 0 -1.052405 1.228926 -1.322062 39 1 0 -2.797172 0.066037 -2.525144 40 1 0 -5.986650 -1.434900 0.949976 41 1 0 -5.197091 -0.306505 -3.121707 42 1 0 -3.540211 2.262356 2.292251 43 1 0 3.081810 -1.342857 3.205987 44 1 0 -2.693187 4.502180 -1.115156 45 1 0 5.103083 -0.937954 2.283165 46 1 0 3.093018 -0.114470 -1.422618 47 1 0 7.237074 -0.236589 1.294440 48 1 0 5.248639 0.588932 -2.431693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432245 0.000000 3 F 8.740789 4.675493 0.000000 4 O 4.603977 4.267252 6.291342 0.000000 5 N 5.065632 3.600315 6.181114 2.932995 0.000000 6 N 2.560129 5.328561 8.708100 3.119143 4.800201 7 N 5.924180 4.724374 6.524998 2.776757 1.349319 8 N 7.146097 4.941304 6.337898 4.780573 2.188195 9 N 9.347201 12.836911 15.774156 9.533077 11.073329 10 C 3.855036 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361181 2.389481 3.834542 12 C 3.663282 2.955943 6.379400 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417159 2.905840 14 C 3.915610 4.097601 6.379217 2.812164 5.019345 15 C 1.747908 4.142666 7.828809 3.018108 4.299111 16 C 5.222578 1.351158 3.588586 3.733996 3.458984 17 C 6.249030 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249730 9.964282 4.387586 5.646040 19 C 6.528525 2.333015 2.342845 4.863910 4.498611 20 C 7.393881 4.108485 2.353237 4.132969 4.652272 21 C 5.946989 3.786423 6.064078 4.199548 1.341379 22 C 1.711330 5.999785 10.139856 5.129215 5.858986 23 C 7.487968 3.588757 1.338551 4.990482 4.983483 24 C 3.976784 7.627158 11.121977 5.182230 6.599849 25 C 7.065181 5.348267 6.575777 4.016011 2.087414 26 C 4.701655 8.713956 12.424578 6.547425 7.723561 27 C 4.970653 8.055277 11.063227 4.902563 6.682788 28 C 6.075740 9.988506 13.527976 7.469161 8.741889 29 C 6.288125 9.417433 12.283779 6.072184 7.833930 30 C 6.762372 10.309689 13.468972 7.269222 8.795571 31 C 8.187135 11.699639 14.728093 8.494212 10.032636 32 H 2.769452 2.339240 6.064690 3.302164 4.100264 33 H 3.272997 3.889418 7.435485 2.587782 2.072560 34 H 3.395219 2.302452 6.348841 3.352500 2.058586 35 H 4.378015 4.953639 6.936594 2.522884 5.184639 36 H 4.785771 3.911481 5.444619 3.097260 5.164600 37 H 3.825242 4.606208 7.062939 3.842025 5.932258 38 H 5.199049 4.597064 6.386040 0.976439 2.440789 39 H 6.456634 4.490666 4.496179 2.321715 3.855015 40 H 6.931656 2.570471 2.607492 5.836679 5.199621 41 H 8.349397 5.192342 2.596162 4.753845 5.450070 42 H 5.850905 3.408415 6.088303 4.873189 2.131038 43 H 2.446997 6.809597 11.099112 6.173010 6.681561 44 H 8.000528 6.350296 7.067634 4.610711 3.128576 45 H 4.433104 8.685783 12.660775 7.042564 7.965565 46 H 4.898828 7.437315 10.140944 3.976964 6.031779 47 H 6.776345 10.845236 14.520873 8.507252 9.645823 48 H 7.111680 9.897035 12.404845 6.229646 8.143616 6 7 8 9 10 6 N 0.000000 7 N 5.083132 0.000000 8 N 6.952935 2.253224 0.000000 9 N 7.606586 10.681247 12.678798 0.000000 10 C 3.224167 2.970455 4.485743 10.370028 0.000000 11 C 2.492987 4.448788 5.927500 10.041521 1.560074 12 C 3.572221 2.424718 3.605066 10.414126 1.545752 13 C 4.664690 3.411212 4.380827 11.812128 1.533402 14 C 3.019110 5.375732 7.006759 10.087154 2.549144 15 C 1.297660 4.884209 6.485522 8.865571 2.552638 16 C 5.515476 4.292293 4.646103 12.912484 2.575000 17 C 5.490908 3.698250 4.703216 12.204542 2.546233 18 C 1.376119 5.980592 7.747643 6.861638 4.431533 19 C 6.845331 5.212912 5.189193 14.208944 3.864437 20 C 6.825960 4.722364 5.238305 13.557960 3.841314 21 C 6.045936 2.196891 1.322757 12.266086 3.592384 22 C 2.313537 6.461599 7.933195 7.770892 4.805644 23 C 7.387939 5.367776 5.444554 14.479842 4.329657 24 C 2.451807 6.695900 8.596739 5.392259 5.540074 25 C 6.392523 1.322913 1.352326 11.723767 4.116078 26 C 3.740693 7.870460 9.662094 4.830556 6.826802 27 C 2.826849 6.505953 8.586382 4.832318 5.600755 28 C 4.874537 8.729430 10.589105 3.508879 7.925204 29 C 4.211454 7.517008 9.613754 3.510407 6.892683 30 C 5.067721 8.575631 10.571290 2.591161 7.958744 31 C 6.462399 9.707527 11.709301 1.162439 9.276184 32 H 3.327739 4.961398 6.080314 10.932577 2.142768 33 H 2.954639 2.728085 4.164348 9.436904 2.158644 34 H 4.049776 3.300329 3.916926 11.093573 2.193285 35 H 2.785947 5.282413 7.155234 9.300058 2.825147 36 H 4.056503 5.498391 6.956224 11.049923 2.763662 37 H 3.254027 6.380947 7.966989 10.131376 3.498595 38 H 3.777752 1.925353 4.054118 9.700615 1.932045 39 H 5.262240 3.551823 4.948275 11.501527 2.706502 40 H 7.577882 6.046855 5.739967 15.048886 4.727424 41 H 7.568126 5.301550 5.829057 13.968114 4.711478 42 H 6.396368 3.225999 2.151505 12.873549 4.000541 43 H 3.357286 7.318648 8.674079 7.742366 5.824545 44 H 7.097003 2.102349 2.148838 11.886303 4.950528 45 H 4.104018 8.277755 9.912098 5.632104 7.118146 46 H 2.444922 5.767911 7.928346 5.652853 4.819283 47 H 5.841531 9.676518 11.460724 3.490059 8.904340 48 H 4.841160 7.659356 9.816031 3.492967 7.220721 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523219 2.527032 0.000000 14 C 1.529565 3.900437 3.069618 0.000000 15 C 1.504414 2.901989 3.869071 2.485099 0.000000 16 C 3.157558 3.097309 1.394913 3.824099 4.485281 17 C 3.565947 3.638283 1.396210 3.623927 4.912812 18 C 3.671426 4.438497 5.901749 4.274158 2.218382 19 C 4.436437 4.399977 2.450150 4.842507 5.822602 20 C 4.739934 4.802973 2.440806 4.679237 6.165203 21 C 4.893587 2.531437 3.603649 6.108206 5.427308 22 C 3.911266 4.569722 6.185961 4.754912 2.436670 23 C 5.068173 5.084810 2.796362 5.178944 6.523632 24 C 4.935946 5.559438 7.037312 5.324595 3.581297 25 C 5.633597 3.473874 4.211662 6.558327 6.141741 26 C 6.165647 6.695163 8.331525 6.599635 4.727129 27 C 5.214503 5.811725 7.050163 5.366744 4.117580 28 C 7.356297 7.822885 9.434291 7.673195 5.973911 29 C 6.576289 7.078791 8.319427 6.637653 5.502615 30 C 7.537836 7.995403 9.434192 7.694616 6.303147 31 C 8.912042 9.317535 10.733013 9.000068 7.713592 32 H 1.094573 2.816028 2.629854 2.151243 2.108008 33 H 2.798962 1.093128 3.462963 4.144952 2.576366 34 H 2.760913 1.090029 2.831259 4.230335 3.115532 35 H 2.163581 4.177922 3.541201 1.090941 2.740125 36 H 2.170765 4.235769 2.696349 1.093023 3.440312 37 H 2.163395 4.699188 4.010653 1.093056 2.718627 38 H 3.219036 2.407516 2.731217 3.776472 3.743812 39 H 3.754065 3.871602 2.129349 3.632916 4.938600 40 H 5.147719 5.083965 3.426217 5.620475 6.463344 41 H 5.623712 5.711582 3.426258 5.385129 7.023323 42 H 5.082385 2.871508 3.911014 6.383693 5.610261 43 H 4.945875 5.446547 7.187400 5.796309 3.496817 44 H 6.481442 4.456799 5.009819 7.273568 6.979413 45 H 6.352652 6.869987 8.599402 6.907760 4.857680 46 H 4.559826 5.213300 6.203691 4.604357 3.708124 47 H 8.296552 8.725010 10.418668 8.649085 6.871382 48 H 7.039587 7.512589 8.569132 6.966234 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636041 6.810998 0.000000 19 C 1.384513 2.782517 7.994661 0.000000 20 C 2.757631 1.391011 8.145550 2.424299 0.000000 21 C 3.731630 4.287554 6.816616 4.489375 4.968114 22 C 6.652302 7.287901 1.372822 8.004549 8.553538 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909679 7.790311 1.469619 9.260197 9.158670 25 C 4.868460 4.321524 7.245377 5.534890 5.046613 26 C 9.121533 9.147841 2.509727 10.486500 10.512988 27 C 8.108495 7.569879 2.479903 9.408997 8.940804 28 C 10.316308 10.141113 3.778348 11.673620 11.519063 29 C 9.428782 8.737540 3.759335 10.712056 10.097865 30 C 10.459650 9.962888 4.270505 11.781721 11.336341 31 C 11.804690 11.180052 5.699207 13.112175 12.543596 32 H 2.737063 3.848247 4.306415 3.965321 4.814157 33 H 4.134940 4.488026 3.615730 5.466169 5.743749 34 H 2.891696 4.127453 4.771041 4.169371 5.121765 35 H 4.557351 3.838212 4.084243 5.576604 4.990208 36 H 3.362635 2.994981 5.340600 4.143315 3.838148 37 H 4.538617 4.624578 4.295118 5.499225 5.569501 38 H 4.017313 2.902306 4.920627 5.072545 4.221582 39 H 3.350989 1.084197 6.601652 3.866640 2.149059 40 H 2.152548 3.865870 8.646618 1.083406 3.410364 41 H 3.841639 2.165542 8.914743 3.399808 1.084098 42 H 3.659546 4.779516 7.089171 4.344962 5.339374 43 H 7.570606 8.327176 2.219003 8.912161 9.579552 44 H 5.755361 4.870746 7.951387 6.316569 5.500905 45 H 9.244932 9.539860 2.743337 10.612673 10.879385 46 H 7.344947 6.609498 2.665949 8.600249 7.968666 47 H 11.248114 11.171495 4.654610 12.614354 12.548302 48 H 9.768593 8.819934 4.627223 10.996827 10.146700 21 22 23 24 25 21 C 0.000000 22 C 6.865371 0.000000 23 C 5.034215 8.842609 0.000000 24 C 7.809752 2.537811 9.794825 0.000000 25 C 2.087964 7.656290 5.589226 7.938341 0.000000 26 C 8.860930 3.027165 11.096146 1.402481 9.063257 27 C 7.964213 3.773352 9.752130 1.402074 7.737757 28 C 9.897117 4.409801 12.199398 2.423938 9.886042 29 C 9.100126 4.955239 10.985595 2.424430 8.681761 30 C 10.010104 5.216335 12.154660 2.801100 9.716562 31 C 11.236107 6.621422 13.424528 4.229822 10.792486 32 H 4.930144 4.212457 4.835366 5.685515 6.023397 33 H 3.204904 3.814901 6.126656 4.638934 3.869539 34 H 2.645420 4.587718 5.111642 6.034165 4.133731 35 H 6.388393 4.860808 5.730789 4.884357 6.510185 36 H 6.128443 5.779453 4.318540 6.387749 6.558243 37 H 6.990521 4.636659 5.932661 5.352270 7.578215 38 H 3.678117 5.655562 5.122437 5.609569 3.143103 39 H 4.679332 7.269674 3.373134 7.411566 4.271893 40 H 4.997367 8.505788 2.161842 9.976019 6.280267 41 H 5.756661 9.426395 2.144062 9.831606 5.516551 42 H 1.081222 6.931531 5.128256 8.198118 3.147717 43 H 7.601009 1.080640 9.813829 2.947279 8.460987 44 H 3.133525 8.476915 6.176839 8.503686 1.081383 45 H 9.019499 2.730976 11.340576 2.164020 9.448712 46 H 7.351784 4.035937 8.845535 2.145650 7.018438 47 H 10.754736 5.070998 13.190496 3.407457 10.803943 48 H 9.421973 5.897058 11.138258 3.408126 8.776301 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136428 8.072413 7.514960 8.387777 33 H 5.721118 4.944188 6.821076 6.181754 7.024299 34 H 7.062240 6.492042 8.281263 7.799342 8.611918 35 H 6.220046 4.672101 7.159066 5.857744 7.008486 36 H 7.680663 6.352822 8.737946 7.591624 8.703937 37 H 6.509331 5.543306 7.605447 6.793190 7.734005 38 H 6.934313 5.261404 7.787760 6.336976 7.532044 39 H 8.798642 7.011791 9.683944 8.086957 9.371952 40 H 11.143488 10.233286 12.379576 11.563772 12.577492 41 H 11.211145 9.483317 12.144323 10.562415 11.853849 42 H 9.180926 8.513967 10.297762 9.706029 10.541601 43 H 2.920384 4.319171 4.255578 5.319338 5.297541 44 H 9.627752 8.152962 10.338813 8.975370 10.043366 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158092 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341303 3.261745 0.000000 34 H 9.973353 2.603377 1.780094 0.000000 35 H 8.249926 3.058834 4.249788 4.735871 0.000000 36 H 9.982311 2.499366 4.712257 4.526216 1.776515 37 H 9.042513 2.476770 4.853557 4.871830 1.774490 38 H 8.699059 4.031752 2.587879 3.459651 3.476231 39 H 10.520376 4.305856 4.524070 4.585745 3.527393 40 H 13.934697 4.492632 6.144181 4.649093 6.449383 41 H 12.998074 5.792896 6.597535 6.122849 5.550083 42 H 11.814032 4.889320 3.590346 2.545345 6.820987 43 H 6.631976 5.145993 4.654054 5.368057 5.917948 44 H 11.022260 6.955344 4.763075 5.185874 7.106257 45 H 4.580463 6.837746 5.915677 7.074694 6.688156 46 H 4.597401 5.567250 4.465474 5.991526 3.809934 47 H 2.673269 8.950979 7.705376 9.117808 8.180205 48 H 2.674341 8.044100 6.678971 8.328875 6.072676 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811925 0.000000 39 H 3.143792 4.689567 2.417422 0.000000 40 H 4.950470 6.148082 6.050199 4.949954 0.000000 41 H 4.505077 6.273575 4.772284 2.500857 4.298288 42 H 6.392289 7.163626 4.507817 5.346328 4.632114 43 H 6.816166 5.599039 6.648986 8.330262 9.345321 44 H 7.241570 8.324757 3.667312 4.655990 7.096520 45 H 7.994206 6.725743 7.455405 9.302788 11.180632 46 H 5.517967 4.926158 4.358825 5.995206 9.476978 47 H 9.725460 8.521600 8.815287 10.740899 13.282376 48 H 7.835161 7.203304 6.429932 8.063326 11.906440 41 42 43 44 45 41 H 0.000000 42 H 6.217334 0.000000 43 H 10.471577 7.594974 0.000000 44 H 5.780938 4.164695 9.283713 0.000000 45 H 11.649247 9.216756 2.258560 10.095815 0.000000 46 H 8.464614 7.965506 4.788846 7.408655 4.295500 47 H 13.195291 11.108115 4.705748 11.263755 2.454264 48 H 10.506721 10.117306 6.341167 8.950943 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322222100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2528 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000457 -0.000002344 -0.000001624 2 9 0.000000295 -0.000001777 -0.000000239 3 9 -0.000000208 0.000000967 0.000000228 4 8 -0.000000117 0.000000979 0.000000423 5 7 0.000000006 -0.000000754 0.000002358 6 7 0.000000030 -0.000000253 -0.000001105 7 7 -0.000000160 0.000000261 0.000002881 8 7 -0.000000080 -0.000000873 0.000004039 9 7 -0.000000383 0.000001834 -0.000000429 10 6 -0.000000038 0.000000008 0.000000276 11 6 0.000000130 -0.000000368 -0.000001218 12 6 0.000000195 -0.000001027 0.000001029 13 6 -0.000000058 0.000000288 -0.000000004 14 6 -0.000000074 0.000000789 -0.000002103 15 6 0.000000230 -0.000000671 -0.000001182 16 6 0.000000068 -0.000000581 -0.000000077 17 6 -0.000000280 0.000001443 0.000000430 18 6 0.000000180 -0.000000883 -0.000001240 19 6 0.000000015 -0.000000421 -0.000000077 20 6 -0.000000368 0.000001687 0.000000479 21 6 0.000000154 -0.000001371 0.000002874 22 6 0.000000427 -0.000002039 -0.000001449 23 6 -0.000000047 0.000000797 0.000000272 24 6 0.000000145 -0.000000302 -0.000001067 25 6 -0.000000244 0.000000231 0.000003979 26 6 0.000000341 -0.000000906 -0.000001304 27 6 -0.000000101 0.000000965 -0.000000865 28 6 0.000000030 -0.000000426 -0.000001125 29 6 -0.000000235 0.000001454 -0.000000495 30 6 -0.000000098 0.000000846 -0.000000796 31 6 -0.000000237 0.000001387 -0.000000668 32 1 0.000000338 -0.000001016 -0.000001493 33 1 0.000000148 -0.000001082 0.000001084 34 1 0.000000289 -0.000001822 0.000000740 35 1 -0.000000191 0.000001509 -0.000001815 36 1 -0.000000098 0.000001153 -0.000002036 37 1 0.000000035 0.000000530 -0.000003026 38 1 -0.000000328 0.000001210 0.000001351 39 1 -0.000000412 0.000002159 0.000000606 40 1 0.000000241 -0.000001137 -0.000000202 41 1 -0.000000505 0.000002597 0.000000644 42 1 0.000000286 -0.000002177 0.000002686 43 1 0.000000617 -0.000002792 -0.000001641 44 1 -0.000000388 0.000000896 0.000004608 45 1 0.000000421 -0.000001889 -0.000001581 46 1 -0.000000203 0.000001415 -0.000000544 47 1 0.000000229 -0.000000906 -0.000001296 48 1 -0.000000451 0.000002413 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004608 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000035 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 DE= 7.87D-11 DEPred=-4.63D-12 R=-1.70D+01 Trust test=-1.70D+01 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00071 0.00130 0.00282 0.00366 0.00519 Eigenvalues --- 0.00569 0.00971 0.01220 0.01484 0.01600 Eigenvalues --- 0.01823 0.01925 0.01965 0.02070 0.02082 Eigenvalues --- 0.02136 0.02144 0.02155 0.02176 0.02195 Eigenvalues --- 0.02195 0.02207 0.02211 0.02237 0.02247 Eigenvalues --- 0.02261 0.02271 0.02279 0.02300 0.02465 Eigenvalues --- 0.02518 0.02568 0.02864 0.02905 0.03873 Eigenvalues --- 0.04825 0.04941 0.05501 0.05619 0.05685 Eigenvalues --- 0.05778 0.05846 0.06391 0.06616 0.06810 Eigenvalues --- 0.07447 0.08104 0.08434 0.09323 0.12184 Eigenvalues --- 0.13985 0.14626 0.15860 0.15976 0.16001 Eigenvalues --- 0.16003 0.16005 0.16007 0.16013 0.16027 Eigenvalues --- 0.16053 0.16084 0.16120 0.16916 0.17355 Eigenvalues --- 0.17574 0.18877 0.20190 0.21966 0.22393 Eigenvalues --- 0.22759 0.23151 0.23510 0.23840 0.24127 Eigenvalues --- 0.24500 0.24726 0.24963 0.25015 0.25085 Eigenvalues --- 0.25306 0.25724 0.25852 0.26444 0.27385 Eigenvalues --- 0.28622 0.29135 0.29869 0.30532 0.31824 Eigenvalues --- 0.32376 0.33098 0.34316 0.34455 0.34471 Eigenvalues --- 0.34514 0.34775 0.34858 0.35148 0.35238 Eigenvalues --- 0.35405 0.35419 0.35474 0.35502 0.35553 Eigenvalues --- 0.35624 0.35677 0.35853 0.36028 0.36214 Eigenvalues --- 0.36925 0.41474 0.42088 0.42558 0.42937 Eigenvalues --- 0.43037 0.44802 0.45338 0.45777 0.46429 Eigenvalues --- 0.46774 0.47239 0.47636 0.47754 0.47912 Eigenvalues --- 0.48793 0.48882 0.50365 0.50976 0.52822 Eigenvalues --- 0.53607 0.54496 0.56550 0.57578 0.61604 Eigenvalues --- 0.65847 0.67106 1.26777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.42024505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.06476871D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91960 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 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D120 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.293359D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.709224 2.571376 2 9 0 -3.564343 -1.101400 1.742713 3 9 0 -7.000644 -1.092433 -1.427774 4 8 0 -0.861639 0.273353 -1.259768 5 7 0 -2.120122 2.033936 0.719885 6 7 0 1.546561 -1.026228 0.237135 7 7 0 -1.816575 2.732728 -0.393763 8 7 0 -3.499061 3.732971 0.722380 9 7 0 8.638091 0.955633 -1.671425 10 6 0 -1.551101 -0.214855 -0.139014 11 6 0 -0.886718 -1.567954 0.262917 12 6 0 -1.421572 0.801595 1.018312 13 6 0 -3.028169 -0.455072 -0.473508 14 6 0 -0.802792 -2.519034 -0.932061 15 6 0 0.476099 -1.389238 0.874516 16 6 0 -3.962147 -0.883098 0.470029 17 6 0 -3.505817 -0.255408 -1.770192 18 6 0 2.646865 -0.972215 1.061828 19 6 0 -5.298108 -1.104243 0.181621 20 6 0 -4.838122 -0.464447 -2.111042 21 6 0 -3.125380 2.640809 1.368313 22 6 0 2.399016 -1.310525 2.369023 23 6 0 -5.713723 -0.885744 -1.123090 24 6 0 3.941214 -0.567677 0.495447 25 6 0 -2.673288 3.739751 -0.348526 26 6 0 5.121325 -0.598896 1.252624 27 6 0 4.005423 -0.137037 -0.837309 28 6 0 6.329467 -0.207887 0.701064 29 6 0 5.208908 0.255613 -1.400076 30 6 0 6.380276 0.223303 -0.632156 31 6 0 7.625047 0.627007 -1.205580 32 1 0 -1.531931 -2.012253 1.027371 33 1 0 -0.362478 1.029557 1.164199 34 1 0 -1.834827 0.404881 1.945674 35 1 0 -0.143709 -2.105427 -1.696712 36 1 0 -1.792600 -2.678736 -1.367347 37 1 0 -0.405865 -3.486439 -0.613711 38 1 0 -1.052410 1.228948 -1.322035 39 1 0 -2.797155 0.066056 -2.525138 40 1 0 -5.986652 -1.434935 0.949942 41 1 0 -5.197065 -0.306502 -3.121726 42 1 0 -3.540272 2.262333 2.292250 43 1 0 3.081815 -1.342781 3.206000 44 1 0 -2.693223 4.502189 -1.115128 45 1 0 5.103099 -0.937976 2.283151 46 1 0 3.093025 -0.114453 -1.422620 47 1 0 7.237095 -0.236644 1.294415 48 1 0 5.248651 0.588914 -2.431707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432257 0.000000 3 F 8.740800 4.675493 0.000000 4 O 4.603955 4.267253 6.291342 0.000000 5 N 5.065608 3.600318 6.181110 2.932995 0.000000 6 N 2.560129 5.328580 8.708101 3.119144 4.800232 7 N 5.924150 4.724380 6.524999 2.776760 1.349319 8 N 7.146075 4.941305 6.337885 4.780572 2.188195 9 N 9.347200 12.836944 15.774155 9.533091 11.073403 10 C 3.855023 2.894824 5.668207 1.403494 2.473571 11 C 2.831675 3.094697 6.361184 2.389480 3.834543 12 C 3.663259 2.955946 6.379399 2.404623 1.447652 13 C 5.009698 2.369992 4.134902 2.417159 2.905838 14 C 3.915624 4.097593 6.379208 2.812167 5.019345 15 C 1.747908 4.142679 7.828813 3.018098 4.299116 16 C 5.222585 1.351158 3.588586 3.733996 3.458984 17 C 6.249026 3.613812 3.609941 2.744412 3.655370 18 C 2.535927 6.249752 9.964286 4.387579 5.646064 19 C 6.528536 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652267 21 C 5.946970 3.786423 6.064064 4.199545 1.341379 22 C 1.711330 5.999805 10.139865 5.129198 5.858984 23 C 7.487975 3.588756 1.338551 4.990482 4.983479 24 C 3.976784 7.627184 11.121979 5.182230 6.599891 25 C 7.065153 5.348271 6.575773 4.016012 2.087414 26 C 4.701654 8.713985 12.424583 6.547427 7.723612 27 C 4.970654 8.055301 11.063225 4.902569 6.682834 28 C 6.075739 9.988537 13.527980 7.469167 8.741949 29 C 6.288125 9.417460 12.283777 6.072194 7.833987 30 C 6.762371 10.309719 13.468972 7.269232 8.795634 31 C 8.187135 11.699670 14.728092 8.494225 10.032706 32 H 2.769454 2.339245 6.064704 3.302165 4.100264 33 H 3.272964 3.889421 7.435484 2.587783 2.072560 34 H 3.395206 2.302456 6.348841 3.352500 2.058586 35 H 4.378029 4.953630 6.936572 2.522882 5.184638 36 H 4.785781 3.911463 5.444606 3.097272 5.164600 37 H 3.825266 4.606206 7.062937 3.842025 5.932259 38 H 5.199022 4.597066 6.386039 0.976439 2.440789 39 H 6.456625 4.490667 4.496179 2.321714 3.855010 40 H 6.931670 2.570469 2.607493 5.836679 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450064 42 H 5.850894 3.408412 6.088285 4.873187 2.131038 43 H 2.446998 6.809617 11.099122 6.172990 6.681552 44 H 8.000498 6.350301 7.067633 4.610714 3.128576 45 H 4.433102 8.685812 12.660783 7.042563 7.965613 46 H 4.898831 7.437335 10.140939 3.976969 6.031817 47 H 6.776343 10.845269 14.520879 8.507258 9.645887 48 H 7.111680 9.897060 12.404839 6.229659 8.143674 6 7 8 9 10 6 N 0.000000 7 N 5.083156 0.000000 8 N 6.952967 2.253224 0.000000 9 N 7.606587 10.681317 12.678894 0.000000 10 C 3.224178 2.970458 4.485742 10.370050 0.000000 11 C 2.492986 4.448790 5.927500 10.041521 1.560074 12 C 3.572252 2.424718 3.605067 10.414184 1.545752 13 C 4.664696 3.411215 4.380821 11.812143 1.533402 14 C 3.019097 5.375735 7.006755 10.087132 2.549144 15 C 1.297660 4.884208 6.485527 8.865571 2.552637 16 C 5.515486 4.292297 4.646098 12.912503 2.575000 17 C 5.490907 3.698250 4.703204 12.204543 2.546233 18 C 1.376119 5.980606 7.747671 6.861637 4.431538 19 C 6.845338 5.212915 5.189185 14.208958 3.864438 20 C 6.825958 4.722364 5.238290 13.557957 3.841314 21 C 6.045971 2.196891 1.322757 12.266176 3.592382 22 C 2.313537 6.461586 7.933196 7.770891 4.805639 23 C 7.387941 5.367777 5.444541 14.479845 4.329656 24 C 2.451807 6.695932 8.596788 5.392259 5.540086 25 C 6.392549 1.322913 1.352326 11.723851 4.116079 26 C 3.740691 7.870500 9.662158 4.830555 6.826816 27 C 2.826852 6.505993 8.586435 4.832317 5.600770 28 C 4.874536 8.729482 10.589182 3.508878 7.925221 29 C 4.211456 7.517060 9.613822 3.510406 6.892702 30 C 5.067721 8.575688 10.571369 2.591161 7.958763 31 C 6.462399 9.707592 11.709390 1.162439 9.276205 32 H 3.327736 4.961400 6.080315 10.932574 2.142770 33 H 2.954680 2.728083 4.164349 9.436973 2.158645 34 H 4.049811 3.300329 3.916926 11.093635 2.193285 35 H 2.785937 5.282414 7.155228 9.300040 2.825144 36 H 4.056493 5.498399 6.956218 11.049905 2.763664 37 H 3.254004 6.380950 7.966987 10.131332 3.498595 38 H 3.777761 1.925355 4.054117 9.700648 1.932045 39 H 5.262234 3.551822 4.948264 11.501523 2.706502 40 H 7.577891 6.046859 5.739961 15.048903 4.727424 41 H 7.568121 5.301549 5.829040 13.968103 4.711478 42 H 6.396406 3.225999 2.151504 12.873644 4.000538 43 H 3.357286 7.318626 8.674074 7.742363 5.824538 44 H 7.097027 2.102349 2.148838 11.886387 4.950530 45 H 4.104014 8.277791 9.912160 5.632104 7.118157 46 H 2.444928 5.767943 7.928386 5.652852 4.819298 47 H 5.841529 9.676573 11.460808 3.490060 8.904358 48 H 4.841164 7.659411 9.816100 3.492967 7.220741 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523221 2.527032 0.000000 14 C 1.529565 3.900438 3.069612 0.000000 15 C 1.504414 2.901995 3.869073 2.485100 0.000000 16 C 3.157561 3.097309 1.394914 3.824091 4.485288 17 C 3.565950 3.638281 1.396210 3.623923 4.912810 18 C 3.671426 4.438521 5.901754 4.274152 2.218382 19 C 4.436440 4.399977 2.450151 4.842498 5.822610 20 C 4.739937 4.802971 2.440806 4.679232 6.165203 21 C 4.893588 2.531437 3.603642 6.108201 5.427316 22 C 3.911266 4.569722 6.185962 4.754916 2.436670 23 C 5.068176 5.084809 2.796361 5.178936 6.523636 24 C 4.935945 5.559475 7.037319 5.324582 3.581296 25 C 5.633598 3.473874 4.211662 6.558328 6.141742 26 C 6.165645 6.695206 8.331535 6.599617 4.727128 27 C 5.214505 5.811766 7.050171 5.366732 4.117582 28 C 7.356295 7.822934 9.434303 7.673175 5.973909 29 C 6.576291 7.078839 8.319438 6.637638 5.502617 30 C 7.537835 7.995455 9.434204 7.694597 6.303147 31 C 8.912041 9.317590 10.733026 9.000048 7.713592 32 H 1.094573 2.816026 2.629863 2.151243 2.108007 33 H 2.798964 1.093128 3.462964 4.144959 2.576373 34 H 2.760917 1.090029 2.831259 4.230336 3.115545 35 H 2.163582 4.177925 3.541187 1.090941 2.740128 36 H 2.170765 4.235768 2.696343 1.093023 3.440312 37 H 2.163395 4.699191 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731217 3.776475 3.743804 39 H 3.754066 3.871600 2.129349 3.632915 4.938595 40 H 5.147721 5.083965 3.426217 5.620464 6.463352 41 H 5.623715 5.711579 3.426257 5.385125 7.023322 42 H 5.082386 2.871509 3.911004 6.383687 5.610274 43 H 4.945876 5.446542 7.187399 5.796317 3.496818 44 H 6.481444 4.456800 5.009821 7.273570 6.979412 45 H 6.352646 6.870025 8.599412 6.907740 4.857676 46 H 4.559831 5.213337 6.203697 4.604351 3.708128 47 H 8.296548 8.725061 10.418681 8.649063 6.871380 48 H 7.039590 7.512638 8.569142 6.966221 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636053 6.810995 0.000000 19 C 1.384513 2.782517 7.994672 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731623 4.287542 6.816648 4.489365 4.968099 22 C 6.652313 7.287897 1.372822 8.004561 8.553537 23 C 2.367711 2.385564 8.641804 1.386632 1.385719 24 C 7.909694 7.790309 1.469619 9.260208 9.158667 25 C 4.868461 4.321520 7.245395 5.534890 5.046607 26 C 9.121551 9.147841 2.509726 10.486515 10.512988 27 C 8.108508 7.569875 2.479904 9.409005 8.940798 28 C 10.316327 10.141113 3.778347 11.673635 11.519062 29 C 9.428797 8.737538 3.759335 10.712066 10.097859 30 C 10.459668 9.962888 4.270505 11.781734 11.336338 31 C 11.804709 11.180053 5.699206 13.112188 12.543592 32 H 2.737074 3.848259 4.306413 3.965333 4.814170 33 H 4.134941 4.488025 3.615759 5.466169 5.743747 34 H 2.891696 4.127452 4.771073 4.169371 5.121763 35 H 4.557337 3.838195 4.084240 5.576587 4.990189 36 H 3.362619 2.994983 5.340594 4.143298 3.838146 37 H 4.538615 4.624578 4.295103 5.499223 5.569501 38 H 4.017313 2.902304 4.920625 5.072545 4.221580 39 H 3.350989 1.084197 6.601643 3.866640 2.149059 40 H 2.152548 3.865871 8.646632 1.083406 3.410365 41 H 3.841639 2.165542 8.914737 3.399809 1.084098 42 H 3.659535 4.779502 7.089210 4.344948 5.339356 43 H 7.570617 8.327170 2.219003 8.912175 9.579551 44 H 5.755363 4.870744 7.951401 6.316571 5.500901 45 H 9.244950 9.539860 2.743335 10.612689 10.879385 46 H 7.344957 6.609493 2.665951 8.600255 7.968658 47 H 11.248135 11.171497 4.654608 12.614371 12.548302 48 H 9.768607 8.819931 4.627224 10.996834 10.146692 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034202 8.842615 0.000000 24 C 7.809804 2.537811 9.794828 0.000000 25 C 2.087964 7.656280 5.589222 7.938379 0.000000 26 C 8.860994 3.027165 11.096151 1.402481 9.063307 27 C 7.964267 3.773351 9.752130 1.402074 7.737801 28 C 9.897192 4.409800 12.199404 2.423938 9.886106 29 C 9.100192 4.955238 10.985595 2.424430 8.681820 30 C 10.010180 5.216333 12.154663 2.801100 9.716629 31 C 11.236192 6.621421 13.424531 4.229821 10.792564 32 H 4.930143 4.212457 4.835379 5.685513 6.023399 33 H 3.204906 3.814897 6.126655 4.638982 3.869539 34 H 2.645420 4.587730 5.111640 6.034209 4.133730 35 H 6.388387 4.860816 5.730770 4.884346 6.510183 36 H 6.128434 5.779456 4.318529 6.387738 6.558246 37 H 6.990519 4.636665 5.932659 5.352243 7.578216 38 H 3.678115 5.655544 5.122436 5.609579 3.143103 39 H 4.679321 7.269662 3.373134 7.411557 4.271887 40 H 4.997359 8.505804 2.161842 9.976033 6.280268 41 H 5.756645 9.426391 2.144062 9.831598 5.516543 42 H 1.081221 6.931548 5.128238 8.198176 3.147717 43 H 7.601010 1.080641 9.813837 2.947279 8.460969 44 H 3.133524 8.476901 6.176837 8.503720 1.081383 45 H 9.019562 2.730975 11.340584 2.164020 9.448759 46 H 7.351826 4.035938 8.845532 2.145651 7.018471 47 H 10.754817 5.070997 13.190503 3.407457 10.804012 48 H 9.422038 5.897057 11.138255 3.408125 8.776362 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805449 6.136428 8.072409 7.514960 8.387774 33 H 5.721169 4.944242 6.821135 6.181815 7.024363 34 H 7.062290 6.492087 8.281318 7.799393 8.611974 35 H 6.220033 4.672091 7.159050 5.857731 7.008470 36 H 7.680647 6.352814 8.737928 7.591613 8.703921 37 H 6.509296 5.543280 7.605408 6.793158 7.733966 38 H 6.934327 5.261420 7.787780 6.337000 7.532070 39 H 8.798635 7.011782 9.683938 8.086949 9.371945 40 H 11.143506 10.233297 12.379595 11.563784 12.577508 41 H 11.211138 9.483305 12.144315 10.562402 11.853839 42 H 9.180998 8.514025 10.297845 9.706099 10.541683 43 H 2.920384 4.319169 4.255576 5.319335 5.297538 44 H 9.627798 8.153003 10.338873 8.975427 10.043432 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148119 3.397783 47 H 2.146964 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156996 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341370 3.261740 0.000000 34 H 9.973413 2.603376 1.780094 0.000000 35 H 8.249908 3.058834 4.249799 4.735874 0.000000 36 H 9.982293 2.499364 4.712262 4.526212 1.776515 37 H 9.042472 2.476772 4.853562 4.871833 1.774489 38 H 8.699089 4.031753 2.587880 3.459651 3.476230 39 H 10.520371 4.305866 4.524068 4.585744 3.527379 40 H 13.934713 4.492642 6.144181 4.649092 6.449365 41 H 12.998062 5.792910 6.597533 6.122847 5.550063 42 H 11.814121 4.889319 3.590350 2.545346 6.820981 43 H 6.631973 5.145995 4.654040 5.368064 5.917957 44 H 11.022337 6.955348 4.763074 5.185874 7.106254 45 H 4.580463 6.837738 5.915722 7.074742 6.688142 46 H 4.597400 5.567254 4.465523 5.991564 3.809928 47 H 2.673270 8.950973 7.705436 9.117865 8.180188 48 H 2.674341 8.044101 6.679032 8.328925 6.072663 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977428 4.811925 0.000000 39 H 3.143803 4.689568 2.417419 0.000000 40 H 4.950449 6.148078 6.050198 4.949954 0.000000 41 H 4.505078 6.273575 4.772281 2.500857 4.298289 42 H 6.392275 7.163623 4.507815 5.346315 4.632100 43 H 6.816171 5.599050 6.648962 8.330249 9.345340 44 H 7.241577 8.324759 3.667313 4.655987 7.096523 45 H 7.994188 6.725708 7.455415 9.302781 11.180652 46 H 5.517965 4.926140 4.358839 5.995195 9.476986 47 H 9.725440 8.521558 8.815308 10.740894 13.282397 48 H 7.835152 7.203274 6.429959 8.063318 11.906449 41 42 43 44 45 41 H 0.000000 42 H 6.217315 0.000000 43 H 10.471573 7.594987 0.000000 44 H 5.780932 4.164694 9.283689 0.000000 45 H 11.649242 9.216828 2.258563 10.095857 0.000000 46 H 8.464600 7.965551 4.788845 7.408685 4.295500 47 H 13.195284 11.108205 4.705747 11.263821 2.454263 48 H 10.506706 10.117374 6.341164 8.951003 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481874 4.303422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758247 0.0625999 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7312160217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2520 972. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2836 2652. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000506 -0.000002271 -0.000001560 2 9 0.000000436 -0.000001668 -0.000000552 3 9 -0.000000048 0.000001029 0.000000339 4 8 -0.000000247 0.000001280 0.000000557 5 7 0.000000220 -0.000000821 0.000002052 6 7 0.000000339 0.000000075 -0.000001096 7 7 -0.000000197 0.000000443 0.000002750 8 7 0.000000098 -0.000000675 0.000004013 9 7 -0.000000084 0.000001945 -0.000000612 10 6 0.000000018 0.000000127 -0.000000146 11 6 0.000000016 -0.000000186 -0.000001192 12 6 -0.000000013 -0.000000935 0.000001126 13 6 0.000000007 0.000000329 0.000000365 14 6 0.000000027 0.000000755 -0.000002069 15 6 0.000000168 -0.000001064 -0.000001257 16 6 0.000000049 -0.000000750 0.000000181 17 6 -0.000000324 0.000001433 0.000000370 18 6 0.000000113 -0.000000861 -0.000001360 19 6 0.000000329 -0.000000358 0.000000130 20 6 -0.000000306 0.000001680 0.000000480 21 6 -0.000000093 -0.000001429 0.000003303 22 6 0.000000595 -0.000002092 -0.000001599 23 6 -0.000000465 0.000000716 -0.000000110 24 6 0.000000088 -0.000000301 -0.000001076 25 6 -0.000000218 -0.000000009 0.000003769 26 6 -0.000000005 -0.000000990 -0.000001321 27 6 -0.000000198 0.000000786 -0.000000448 28 6 0.000000304 -0.000000334 -0.000001157 29 6 -0.000000244 0.000001494 -0.000000620 30 6 -0.000000039 0.000000829 -0.000000808 31 6 -0.000000478 0.000001308 -0.000000409 32 1 0.000000078 -0.000000989 -0.000001468 33 1 0.000000149 -0.000001119 0.000001036 34 1 0.000000304 -0.000001938 0.000000789 35 1 -0.000000202 0.000001533 -0.000001756 36 1 -0.000000149 0.000001156 -0.000002064 37 1 0.000000034 0.000000520 -0.000002955 38 1 -0.000000246 0.000000999 0.000001395 39 1 -0.000000420 0.000002131 0.000000613 40 1 0.000000134 -0.000001118 -0.000000294 41 1 -0.000000501 0.000002579 0.000000702 42 1 0.000000279 -0.000002356 0.000002820 43 1 0.000000520 -0.000002812 -0.000001660 44 1 -0.000000324 0.000000831 0.000004589 45 1 0.000000416 -0.000001826 -0.000001694 46 1 -0.000000256 0.000001379 -0.000000490 47 1 0.000000216 -0.000000852 -0.000001403 48 1 -0.000000386 0.000002397 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004589 RMS 0.000001258 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 0.000000075 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= -4.59D-11 DEPred=-7.29D-12 R= 6.30D+00 Trust test= 6.30D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00076 0.00206 0.00300 0.00353 0.00501 Eigenvalues --- 0.00554 0.00971 0.01209 0.01482 0.01604 Eigenvalues --- 0.01823 0.01926 0.01962 0.02071 0.02084 Eigenvalues --- 0.02134 0.02143 0.02155 0.02176 0.02196 Eigenvalues --- 0.02197 0.02208 0.02211 0.02237 0.02248 Eigenvalues --- 0.02262 0.02269 0.02278 0.02300 0.02461 Eigenvalues --- 0.02518 0.02586 0.02854 0.02904 0.03873 Eigenvalues --- 0.04774 0.04939 0.05490 0.05613 0.05679 Eigenvalues --- 0.05780 0.05838 0.06382 0.06576 0.06817 Eigenvalues --- 0.07437 0.08090 0.08403 0.09339 0.11904 Eigenvalues --- 0.13668 0.14585 0.15851 0.15977 0.15997 Eigenvalues --- 0.16001 0.16004 0.16006 0.16010 0.16028 Eigenvalues --- 0.16036 0.16058 0.16132 0.16888 0.17307 Eigenvalues --- 0.17552 0.18908 0.20167 0.21950 0.22379 Eigenvalues --- 0.22710 0.23068 0.23468 0.23745 0.24069 Eigenvalues --- 0.24427 0.24697 0.24930 0.25007 0.25106 Eigenvalues --- 0.25139 0.25735 0.25846 0.26395 0.27360 Eigenvalues --- 0.28545 0.29140 0.29876 0.30368 0.31827 Eigenvalues --- 0.32431 0.33083 0.34147 0.34420 0.34456 Eigenvalues --- 0.34495 0.34764 0.34858 0.35015 0.35198 Eigenvalues --- 0.35404 0.35419 0.35459 0.35501 0.35552 Eigenvalues --- 0.35624 0.35680 0.35864 0.36018 0.36204 Eigenvalues --- 0.36602 0.41351 0.41817 0.42559 0.42734 Eigenvalues --- 0.43052 0.44510 0.44945 0.45744 0.46430 Eigenvalues --- 0.46719 0.47025 0.47605 0.47740 0.47790 Eigenvalues --- 0.48746 0.48852 0.50235 0.51016 0.52658 Eigenvalues --- 0.53667 0.54401 0.56627 0.57568 0.61522 Eigenvalues --- 0.65965 0.67068 1.26733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-7.01050337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.59010968D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91960 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 0.00000 0.00000 -0.00000 -0.00000 1.94539 A26 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 -0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 -0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00000 2.21169 A57 1.92226 0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A65 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 -0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00000 0.00000 3.13333 D5 -2.80375 0.00000 0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72374 -0.00000 0.00000 -0.00000 -0.00000 -0.72375 D7 1.39851 0.00000 0.00000 -0.00000 -0.00000 1.39851 D8 3.10329 -0.00000 0.00000 -0.00000 -0.00000 3.10329 D9 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 0.00000 0.00000 0.00001 0.00001 -0.98960 D11 1.09527 -0.00000 0.00000 0.00001 0.00001 1.09528 D12 -3.12681 0.00000 0.00000 0.00001 0.00001 -3.12680 D13 2.10344 0.00000 0.00000 0.00001 0.00001 2.10345 D14 -2.09486 -0.00000 0.00000 0.00001 0.00001 -2.09485 D15 -0.03376 0.00000 0.00000 0.00001 0.00001 -0.03375 D16 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00619 D17 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D18 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D19 0.04556 0.00000 0.00000 -0.00000 -0.00000 0.04556 D20 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00668 D21 -3.12327 -0.00000 0.00000 -0.00000 -0.00000 -3.12327 D22 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D23 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D24 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 D27 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D29 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D30 -0.91556 -0.00000 0.00000 0.00002 0.00002 -0.91555 D31 1.25024 -0.00000 0.00000 0.00002 0.00002 1.25026 D32 -2.98394 -0.00000 0.00000 0.00002 0.00002 -2.98392 D33 -2.98616 0.00000 0.00000 0.00002 0.00002 -2.98615 D34 -0.82035 0.00000 0.00000 0.00002 0.00002 -0.82034 D35 1.22865 0.00000 0.00000 0.00002 0.00002 1.22866 D36 1.18096 0.00000 0.00000 0.00002 0.00002 1.18098 D37 -2.93642 0.00000 0.00000 0.00002 0.00002 -2.93640 D38 -0.88742 0.00000 0.00000 0.00002 0.00002 -0.88740 D39 1.16969 -0.00000 0.00000 0.00000 0.00000 1.16969 D40 -0.91474 0.00000 0.00000 0.00000 0.00000 -0.91474 D41 -3.01566 0.00000 0.00000 0.00000 0.00000 -3.01566 D42 -3.06226 0.00000 0.00000 0.00000 0.00000 -3.06226 D43 1.13650 0.00000 0.00000 0.00000 0.00000 1.13651 D44 -0.96442 0.00000 0.00000 0.00000 0.00000 -0.96442 D45 -0.95673 -0.00000 0.00000 -0.00000 -0.00000 -0.95674 D46 -3.04116 -0.00000 0.00000 -0.00000 -0.00000 -3.04116 D47 1.14110 -0.00000 0.00000 0.00000 0.00000 1.14110 D48 -3.09024 0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 0.00000 0.00000 0.00001 0.00001 0.05674 D50 1.13269 -0.00000 0.00000 -0.00000 -0.00000 1.13268 D51 -2.00353 -0.00000 0.00000 0.00000 0.00000 -2.00352 D52 -0.97995 0.00000 0.00000 0.00000 0.00000 -0.97995 D53 2.16702 0.00000 0.00000 0.00001 0.00001 2.16703 D54 1.12569 0.00000 0.00000 0.00001 0.00001 1.12570 D55 -0.97618 0.00000 0.00000 0.00001 0.00001 -0.97617 D56 -3.06617 0.00000 0.00000 0.00001 0.00001 -3.06616 D57 -1.06771 0.00000 0.00000 0.00001 0.00001 -1.06770 D58 3.11360 0.00000 0.00000 0.00001 0.00001 3.11361 D59 1.02361 0.00000 0.00000 0.00001 0.00001 1.02362 D60 -3.11752 -0.00000 0.00000 0.00001 0.00001 -3.11752 D61 1.06379 -0.00000 0.00000 0.00001 0.00001 1.06379 D62 -1.02620 -0.00000 0.00000 0.00001 0.00001 -1.02619 D63 1.92716 -0.00000 0.00000 0.00004 0.00004 1.92721 D64 -1.24114 0.00000 0.00000 0.00005 0.00005 -1.24109 D65 -2.17873 0.00000 0.00000 0.00005 0.00005 -2.17868 D66 0.93616 0.00000 0.00000 0.00005 0.00005 0.93621 D67 -0.11113 0.00000 0.00000 0.00005 0.00005 -0.11109 D68 3.00375 0.00000 0.00000 0.00005 0.00005 3.00380 D69 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D70 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D71 3.13621 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D74 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D85 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D86 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D87 3.13902 -0.00000 0.00000 -0.00001 -0.00001 3.13901 D88 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D89 -3.04735 -0.00000 0.00000 -0.00001 -0.00001 -3.04736 D90 0.09482 -0.00000 0.00000 -0.00000 -0.00000 0.09481 D91 0.09873 -0.00000 0.00000 -0.00000 -0.00000 0.09872 D92 -3.04228 0.00000 0.00000 -0.00000 -0.00000 -3.04229 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D96 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13666 D102 0.01224 0.00000 0.00000 0.00000 0.00000 0.01224 D103 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 -0.00000 0.00000 -0.00000 -0.00000 -3.12993 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.497565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747120 -1.709324 2.571350 2 9 0 -3.564320 -1.101358 1.742733 3 9 0 -7.000671 -1.092396 -1.427700 4 8 0 -0.861643 0.273307 -1.259809 5 7 0 -2.120066 2.033934 0.719843 6 7 0 1.546547 -1.026241 0.237132 7 7 0 -1.816533 2.732703 -0.393823 8 7 0 -3.498974 3.732993 0.722345 9 7 0 8.638051 0.955767 -1.671367 10 6 0 -1.551095 -0.214876 -0.139039 11 6 0 -0.886730 -1.567981 0.262902 12 6 0 -1.421531 0.801585 1.018273 13 6 0 -3.028172 -0.455075 -0.473506 14 6 0 -0.802815 -2.519072 -0.932068 15 6 0 0.476088 -1.389281 0.874502 16 6 0 -3.962141 -0.883072 0.470052 17 6 0 -3.505837 -0.255428 -1.770187 18 6 0 2.646852 -0.972252 1.061825 19 6 0 -5.298110 -1.104203 0.181668 20 6 0 -4.838149 -0.464455 -2.111013 21 6 0 -3.125297 2.640834 1.368286 22 6 0 2.399009 -1.310612 2.369008 23 6 0 -5.713742 -0.885721 -1.123041 24 6 0 3.941197 -0.567680 0.495458 25 6 0 -2.673228 3.739740 -0.348582 26 6 0 5.121309 -0.598913 1.252632 27 6 0 4.005398 -0.136992 -0.837282 28 6 0 6.329445 -0.207868 0.701084 29 6 0 5.208878 0.255693 -1.400038 30 6 0 6.380247 0.223370 -0.632121 31 6 0 7.625013 0.627111 -1.205531 32 1 0 -1.531953 -2.012264 1.027357 33 1 0 -0.362430 1.029530 1.164138 34 1 0 -1.834776 0.404888 1.945647 35 1 0 -0.143718 -2.105483 -1.696717 36 1 0 -1.792622 -2.678758 -1.367361 37 1 0 -0.405909 -3.486482 -0.613706 38 1 0 -1.052400 1.228905 -1.322085 39 1 0 -2.797182 0.066013 -2.525149 40 1 0 -5.986649 -1.434870 0.950004 41 1 0 -5.197106 -0.306522 -3.121694 42 1 0 -3.540173 2.262378 2.292239 43 1 0 3.081808 -1.342896 3.205982 44 1 0 -2.693167 4.502166 -1.115197 45 1 0 5.103088 -0.938029 2.283146 46 1 0 3.092998 -0.114398 -1.422590 47 1 0 7.237076 -0.236634 1.294431 48 1 0 5.248615 0.589032 -2.431656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432239 0.000000 3 F 8.740783 4.675494 0.000000 4 O 4.603991 4.267251 6.291343 0.000000 5 N 5.065651 3.600309 6.181115 2.932994 0.000000 6 N 2.560129 5.328549 8.708099 3.119141 4.800180 7 N 5.924202 4.724368 6.524996 2.776755 1.349319 8 N 7.146115 4.941297 6.337899 4.780572 2.188195 9 N 9.347200 12.836888 15.774155 9.533064 11.073274 10 C 3.855046 2.894822 5.668207 1.403493 2.473570 11 C 2.831674 3.094693 6.361178 2.389482 3.834540 12 C 3.663299 2.955939 6.379401 2.404622 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905839 14 C 3.915601 4.097607 6.379223 2.812162 5.019345 15 C 1.747907 4.142658 7.828806 3.018114 4.299108 16 C 5.222575 1.351158 3.588585 3.733996 3.458982 17 C 6.249033 3.613811 3.609942 2.744414 3.655378 18 C 2.535926 6.249716 9.964280 4.387589 5.646026 19 C 6.528519 2.333015 2.342845 4.863911 4.498610 20 C 7.393880 4.108485 2.353237 4.132970 4.652275 21 C 5.947004 3.786417 6.064081 4.199548 1.341379 22 C 1.711330 5.999774 10.139852 5.129227 5.858990 23 C 7.487963 3.588757 1.338550 4.990483 4.983484 24 C 3.976783 7.627141 11.121975 5.182229 6.599822 25 C 7.065203 5.348259 6.575773 4.016009 2.087413 26 C 4.701655 8.713943 12.424577 6.547430 7.723552 27 C 4.970652 8.055253 11.063225 4.902546 6.682729 28 C 6.075740 9.988491 13.527975 7.469162 8.741869 29 C 6.288123 9.417409 12.283777 6.072165 7.833866 30 C 6.762371 10.309668 13.468971 7.269213 8.795526 31 C 8.187134 11.699617 14.728092 8.494201 10.032586 32 H 2.769451 2.339237 6.064680 3.302163 4.100263 33 H 3.273022 3.889415 7.435485 2.587780 2.072561 34 H 3.395230 2.302449 6.348843 3.352499 2.058586 35 H 4.378006 4.953645 6.936607 2.522885 5.184639 36 H 4.785764 3.911494 5.444627 3.097254 5.164601 37 H 3.825225 4.606211 7.062940 3.842025 5.932257 38 H 5.199067 4.597061 6.386041 0.976439 2.440789 39 H 6.456641 4.490665 4.496179 2.321717 3.855019 40 H 6.931648 2.570473 2.607490 5.836680 5.199619 41 H 8.349397 5.192341 2.596163 4.753846 5.450075 42 H 5.850915 3.408410 6.088309 4.873189 2.131038 43 H 2.446997 6.809585 11.099106 6.173023 6.681569 44 H 8.000551 6.350287 7.067628 4.610709 3.128575 45 H 4.433104 8.685775 12.660774 7.042577 7.965578 46 H 4.898826 7.437288 10.140940 3.976934 6.031699 47 H 6.776346 10.845223 14.520873 8.507257 9.645814 48 H 7.111678 9.897008 12.404843 6.229619 8.143534 6 7 8 9 10 6 N 0.000000 7 N 5.083116 0.000000 8 N 6.952914 2.253224 0.000000 9 N 7.606586 10.681196 12.678730 0.000000 10 C 3.224159 2.970453 4.485742 10.370011 0.000000 11 C 2.492987 4.448786 5.927498 10.041522 1.560074 12 C 3.572200 2.424718 3.605066 10.414083 1.545752 13 C 4.664686 3.411208 4.380825 11.812117 1.533402 14 C 3.019118 5.375729 7.006759 10.087171 2.549145 15 C 1.297660 4.884210 6.485519 8.865571 2.552638 16 C 5.515469 4.292289 4.646099 12.912469 2.575000 17 C 5.490908 3.698249 4.703218 12.204539 2.546233 18 C 1.376119 5.980585 7.747628 6.861637 4.431529 19 C 6.845325 5.212908 5.189189 14.208933 3.864437 20 C 6.825960 4.722364 5.238309 13.557960 3.841314 21 C 6.045914 2.196892 1.322757 12.266022 3.592384 22 C 2.313537 6.461611 7.933199 7.770892 4.805648 23 C 7.387937 5.367773 5.444554 14.479838 4.329657 24 C 2.451807 6.695879 8.596709 5.392259 5.540066 25 C 6.392506 1.322913 1.352326 11.723707 4.116075 26 C 3.740692 7.870459 9.662085 4.830556 6.826801 27 C 2.826849 6.505896 8.586315 4.832318 5.600734 28 C 4.874536 8.729418 10.589082 3.508879 7.925199 29 C 4.211454 7.516943 9.613678 3.510406 6.892661 30 C 5.067720 8.575590 10.571236 2.591161 7.958730 31 C 6.462399 9.707480 11.709239 1.162439 9.276168 32 H 3.327740 4.961396 6.080311 10.932579 2.142767 33 H 2.954611 2.728086 4.164348 9.436853 2.158643 34 H 4.049753 3.300330 3.916926 11.093528 2.193285 35 H 2.785953 5.282412 7.155236 9.300073 2.825149 36 H 4.056508 5.498386 6.956224 11.049938 2.763661 37 H 3.254043 6.380945 7.966988 10.131409 3.498595 38 H 3.777746 1.925351 4.054118 9.700590 1.932044 39 H 5.262243 3.551825 4.948280 11.501529 2.706502 40 H 7.577876 6.046851 5.739963 15.048873 4.727424 41 H 7.568128 5.301551 5.829063 13.968120 4.711478 42 H 6.396343 3.225999 2.151505 12.873482 4.000542 43 H 3.357286 7.318664 8.674087 7.742366 5.824551 44 H 7.096989 2.102348 2.148839 11.886243 4.950525 45 H 4.104015 8.277777 9.912115 5.632105 7.118152 46 H 2.444922 5.767828 7.928257 5.652853 4.819253 47 H 5.841530 9.676518 11.460715 3.490059 8.904339 48 H 4.841161 7.659269 9.815932 3.492966 7.220693 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523218 2.527033 0.000000 14 C 1.529565 3.900436 3.069622 0.000000 15 C 1.504414 2.901985 3.869070 2.485099 0.000000 16 C 3.157557 3.097308 1.394914 3.824106 4.485276 17 C 3.565945 3.638285 1.396210 3.623929 4.912813 18 C 3.671426 4.438483 5.901746 4.274162 2.218382 19 C 4.436435 4.399977 2.450150 4.842514 5.822597 20 C 4.739932 4.802975 2.440806 4.679240 6.165202 21 C 4.893586 2.531436 3.603649 6.108207 5.427303 22 C 3.911266 4.569724 6.185962 4.754908 2.436670 23 C 5.068171 5.084811 2.796362 5.178950 6.523630 24 C 4.935946 5.559413 7.037306 5.324604 3.581297 25 C 5.633594 3.473873 4.211658 6.558325 6.141741 26 C 6.165646 6.695153 8.331524 6.599634 4.727129 27 C 5.214504 5.811675 7.050150 5.366768 4.117580 28 C 7.356297 7.822866 9.434287 7.673199 5.973911 29 C 6.576290 7.078739 8.319413 6.637677 5.502615 30 C 7.537836 7.995366 9.434183 7.694630 6.303147 31 C 8.912042 9.317494 10.733002 9.000085 7.713592 32 H 1.094573 2.816029 2.629848 2.151242 2.108008 33 H 2.798960 1.093128 3.462962 4.144948 2.576363 34 H 2.760911 1.090029 2.831260 4.230334 3.115523 35 H 2.163581 4.177920 3.541210 1.090941 2.740123 36 H 2.170766 4.235769 2.696354 1.093023 3.440312 37 H 2.163395 4.699187 4.010654 1.093056 2.718627 38 H 3.219037 2.407516 2.731217 3.776471 3.743817 39 H 3.754063 3.871605 2.129349 3.632915 4.938603 40 H 5.147718 5.083965 3.426218 5.620483 6.463338 41 H 5.623709 5.711584 3.426258 5.385131 7.023324 42 H 5.082383 2.871507 3.911016 6.383694 5.610253 43 H 4.945875 5.446552 7.187400 5.796305 3.496817 44 H 6.481439 4.456798 5.009813 7.273565 6.979414 45 H 6.352649 6.869994 8.599405 6.907749 4.857679 46 H 4.559827 5.213234 6.203672 4.604392 3.708124 47 H 8.296551 8.725000 10.418667 8.649084 6.871382 48 H 7.039588 7.512525 8.569114 6.966267 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636033 6.810999 0.000000 19 C 1.384513 2.782516 7.994654 0.000000 20 C 2.757631 1.391011 8.145551 2.424299 0.000000 21 C 3.731628 4.287559 6.816598 4.489374 4.968119 22 C 6.652297 7.287904 1.372822 8.004542 8.553539 23 C 2.367712 2.385564 8.641797 1.386633 1.385719 24 C 7.909670 7.790312 1.469619 9.260189 9.158672 25 C 4.868454 4.321523 7.245368 5.534885 5.046612 26 C 9.121527 9.147845 2.509727 10.486495 10.512992 27 C 8.108480 7.569874 2.479903 9.408985 8.940802 28 C 10.316299 10.141115 3.778348 11.673613 11.519067 29 C 9.428765 8.737534 3.759334 10.712044 10.097863 30 C 10.459637 9.962887 4.270505 11.781711 11.336342 31 C 11.804676 11.180050 5.699207 13.112164 12.543597 32 H 2.737057 3.848240 4.306416 3.965313 4.814148 33 H 4.134939 4.488027 3.615712 5.466168 5.743750 34 H 2.891696 4.127455 4.771021 4.169371 5.121767 35 H 4.557360 3.838222 4.084244 5.576616 4.990220 36 H 3.362646 2.994980 5.340603 4.143326 3.838150 37 H 4.538619 4.624577 4.295126 5.499227 5.569500 38 H 4.017312 2.902308 4.920628 5.072544 4.221584 39 H 3.350989 1.084197 6.601657 3.866640 2.149058 40 H 2.152549 3.865870 8.646609 1.083406 3.410364 41 H 3.841639 2.165542 8.914746 3.399808 1.084098 42 H 3.659546 4.779522 7.089148 4.344965 5.339381 43 H 7.570599 8.327180 2.219003 8.912153 9.579552 44 H 5.755354 4.870743 7.951382 6.316562 5.500902 45 H 9.244929 9.539866 2.743337 10.612669 10.879389 46 H 7.344927 6.609489 2.665948 8.600235 7.968662 47 H 11.248108 11.171500 4.654610 12.614348 12.548307 48 H 9.768574 8.819925 4.627223 10.996813 10.146697 21 22 23 24 25 21 C 0.000000 22 C 6.865371 0.000000 23 C 5.034218 8.842605 0.000000 24 C 7.809720 2.537811 9.794822 0.000000 25 C 2.087965 7.656300 5.589222 7.938318 0.000000 26 C 8.860917 3.027166 11.096145 1.402481 9.063256 27 C 7.964149 3.773350 9.752125 1.402074 7.737695 28 C 9.897092 4.409802 12.199397 2.423939 9.886028 29 C 9.100054 4.955238 10.985590 2.424430 8.681690 30 C 10.010052 5.216334 12.154657 2.801100 9.716515 31 C 11.236048 6.621421 13.424524 4.229821 10.792432 32 H 4.930142 4.212457 4.835357 5.685517 6.023393 33 H 3.204904 3.814908 6.126656 4.638903 3.869541 34 H 2.645420 4.587712 5.111643 6.034136 4.133731 35 H 6.388395 4.860802 5.730802 4.884363 6.510186 36 H 6.128446 5.779450 4.318548 6.387756 6.558238 37 H 6.990520 4.636654 5.932661 5.352287 7.578213 38 H 3.678117 5.655575 5.122438 5.609562 3.143101 39 H 4.679338 7.269681 3.373134 7.411571 4.271894 40 H 4.997366 8.505778 2.161841 9.976009 6.280260 41 H 5.756668 9.426397 2.144062 9.831611 5.516552 42 H 1.081222 6.931524 5.128262 8.198082 3.147718 43 H 7.601012 1.080640 9.813825 2.947279 8.461002 44 H 3.133525 8.476929 6.176833 8.503666 1.081383 45 H 9.019510 2.730977 11.340577 2.164020 9.448736 46 H 7.351700 4.035934 8.845527 2.145650 7.018350 47 H 10.754722 5.071000 13.190496 3.407458 10.803942 48 H 9.421882 5.897057 11.138252 3.408125 8.776204 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384455 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805454 6.136430 8.072415 7.514963 8.387779 33 H 5.721106 4.944126 6.821054 6.181690 7.024254 34 H 7.062224 6.491992 8.281239 7.799290 8.611878 35 H 6.220042 4.672125 7.159067 5.857768 7.008498 36 H 7.680662 6.352842 8.737948 7.591645 8.703949 37 H 6.509333 5.543347 7.605457 6.793233 7.734033 38 H 6.934318 5.261371 7.787758 6.336941 7.532025 39 H 8.798651 7.011790 9.683952 8.086955 9.371954 40 H 11.143480 10.233273 12.379567 11.563759 12.577480 41 H 11.211151 9.483320 12.144330 10.562418 11.853855 42 H 9.180906 8.513902 10.297731 9.705956 10.541545 43 H 2.920386 4.319168 4.255579 5.319336 5.297540 44 H 9.627754 8.152901 10.338802 8.975298 10.043321 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408245 2.158092 48 H 3.873164 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787855 0.000000 33 H 8.341254 3.261748 0.000000 34 H 9.973310 2.603379 1.780095 0.000000 35 H 8.249940 3.058834 4.249780 4.735869 0.000000 36 H 9.982325 2.499367 4.712254 4.526220 1.776515 37 H 9.042545 2.476768 4.853554 4.871828 1.774490 38 H 8.699037 4.031752 2.587878 3.459651 3.476233 39 H 10.520379 4.305850 4.524071 4.585748 3.527402 40 H 13.934685 4.492626 6.144181 4.649093 6.449395 41 H 12.998080 5.792886 6.597536 6.122852 5.550094 42 H 11.813969 4.889319 3.590345 2.545344 6.820989 43 H 6.631975 5.145993 4.654064 5.368053 5.917941 44 H 11.022207 6.955340 4.763076 5.185874 7.106256 45 H 4.580463 6.837745 5.915688 7.074694 6.688142 46 H 4.597402 5.567253 4.465391 5.991464 3.809974 47 H 2.673268 8.950980 7.705364 9.117792 8.180200 48 H 2.674341 8.044104 6.678892 8.328812 6.072710 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977412 4.811925 0.000000 39 H 3.143784 4.689565 2.417425 0.000000 40 H 4.950484 6.148086 6.050198 4.949953 0.000000 41 H 4.505075 6.273573 4.772286 2.500856 4.298287 42 H 6.392295 7.163625 4.507817 5.346334 4.632115 43 H 6.816162 5.599032 6.649002 8.330271 9.345310 44 H 7.241563 8.324754 3.667309 4.655990 7.096511 45 H 7.994196 6.725728 7.455423 9.302800 11.180626 46 H 5.517996 4.926215 4.358772 5.995199 9.476964 47 H 9.725459 8.521603 8.815292 10.740909 13.282368 48 H 7.835189 7.203360 6.429882 8.063320 11.906425 41 42 43 44 45 41 H 0.000000 42 H 6.217343 0.000000 43 H 10.471580 7.594969 0.000000 44 H 5.780936 4.164695 9.283731 0.000000 45 H 11.649253 9.216759 2.258565 10.095843 0.000000 46 H 8.464614 7.965424 4.788843 7.408567 4.295499 47 H 13.195299 11.108095 4.705751 11.263758 2.454265 48 H 10.506724 10.117216 6.341164 8.950843 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481876 4.303420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758240 0.0626006 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7331887804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3513. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1327 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3513. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000374 -0.000002473 -0.000001549 2 9 0.000000178 -0.000001870 -0.000000042 3 9 -0.000000292 0.000000929 0.000000154 4 8 -0.000000135 0.000000756 0.000000316 5 7 -0.000000046 -0.000000805 0.000002498 6 7 -0.000000174 -0.000000490 -0.000000987 7 7 -0.000000282 0.000000100 0.000003071 8 7 -0.000000198 -0.000000976 0.000004032 9 7 -0.000000541 0.000001784 -0.000000313 10 6 0.000000015 -0.000000039 0.000000521 11 6 0.000000166 -0.000000483 -0.000001179 12 6 0.000000320 -0.000001039 0.000001025 13 6 -0.000000154 0.000000237 -0.000000228 14 6 -0.000000134 0.000000793 -0.000002143 15 6 0.000000395 -0.000000358 -0.000001313 16 6 0.000000120 -0.000000448 -0.000000256 17 6 -0.000000267 0.000001429 0.000000452 18 6 0.000000179 -0.000000888 -0.000001213 19 6 -0.000000160 -0.000000464 -0.000000202 20 6 -0.000000349 0.000001706 0.000000477 21 6 0.000000344 -0.000001288 0.000002577 22 6 0.000000351 -0.000001989 -0.000001421 23 6 0.000000156 0.000000847 0.000000524 24 6 0.000000148 -0.000000312 -0.000001022 25 6 -0.000000205 0.000000433 0.000004108 26 6 0.000000576 -0.000000835 -0.000001298 27 6 -0.000000030 0.000001077 -0.000001201 28 6 -0.000000182 -0.000000475 -0.000001115 29 6 -0.000000213 0.000001401 -0.000000362 30 6 -0.000000025 0.000000911 -0.000000839 31 6 -0.000000220 0.000001375 -0.000000795 32 1 0.000000509 -0.000001030 -0.000001496 33 1 0.000000146 -0.000001065 0.000001120 34 1 0.000000286 -0.000001753 0.000000685 35 1 -0.000000179 0.000001508 -0.000001845 36 1 -0.000000070 0.000001157 -0.000002008 37 1 0.000000034 0.000000536 -0.000003072 38 1 -0.000000361 0.000001359 0.000001290 39 1 -0.000000371 0.000002185 0.000000611 40 1 0.000000313 -0.000001149 -0.000000134 41 1 -0.000000523 0.000002609 0.000000597 42 1 0.000000279 -0.000002066 0.000002597 43 1 0.000000678 -0.000002777 -0.000001625 44 1 -0.000000446 0.000000951 0.000004630 45 1 0.000000426 -0.000001907 -0.000001502 46 1 -0.000000161 0.000001414 -0.000000568 47 1 0.000000228 -0.000000924 -0.000001217 48 1 -0.000000501 0.000002406 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004630 RMS 0.000001260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000109 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= 4.37D-11 DEPred=-2.50D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 ITU= 0 Eigenvalues --- 0.00063 0.00122 0.00296 0.00365 0.00543 Eigenvalues --- 0.00591 0.00970 0.01235 0.01497 0.01601 Eigenvalues --- 0.01828 0.01936 0.01976 0.02071 0.02083 Eigenvalues --- 0.02137 0.02146 0.02159 0.02176 0.02196 Eigenvalues --- 0.02197 0.02209 0.02211 0.02238 0.02249 Eigenvalues --- 0.02262 0.02274 0.02281 0.02305 0.02470 Eigenvalues --- 0.02518 0.02589 0.02859 0.02907 0.03869 Eigenvalues --- 0.04923 0.04957 0.05524 0.05623 0.05690 Eigenvalues --- 0.05756 0.05847 0.06427 0.06605 0.06843 Eigenvalues --- 0.07546 0.08151 0.08513 0.09379 0.12453 Eigenvalues --- 0.14464 0.14779 0.15820 0.15977 0.16001 Eigenvalues --- 0.16003 0.16005 0.16007 0.16014 0.16029 Eigenvalues --- 0.16048 0.16086 0.16131 0.16942 0.17303 Eigenvalues --- 0.17670 0.18934 0.20109 0.21973 0.22390 Eigenvalues --- 0.22780 0.23227 0.23488 0.23939 0.24174 Eigenvalues --- 0.24508 0.24761 0.24965 0.25019 0.25120 Eigenvalues --- 0.25400 0.25762 0.25861 0.26444 0.27440 Eigenvalues --- 0.28590 0.29128 0.29911 0.30905 0.31922 Eigenvalues --- 0.32321 0.33127 0.34353 0.34458 0.34470 Eigenvalues --- 0.34573 0.34757 0.34837 0.35174 0.35307 Eigenvalues --- 0.35407 0.35420 0.35491 0.35508 0.35553 Eigenvalues --- 0.35623 0.35715 0.35845 0.36048 0.36224 Eigenvalues --- 0.36868 0.41534 0.42335 0.42590 0.43016 Eigenvalues --- 0.43218 0.44817 0.45735 0.45957 0.46486 Eigenvalues --- 0.46794 0.47275 0.47635 0.47764 0.48009 Eigenvalues --- 0.48842 0.49475 0.50287 0.51012 0.53090 Eigenvalues --- 0.53627 0.54788 0.56654 0.57816 0.61825 Eigenvalues --- 0.65879 0.66969 1.26943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.16173928D-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: 0.36505 0.63495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 0.00000 -0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R35 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 -0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 -0.00000 0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 -0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 -0.00000 0.00000 -0.00000 1.94056 A16 1.96870 0.00000 -0.00000 0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 -0.00000 0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 -0.00000 0.00000 1.89467 A25 1.94539 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 -0.00000 0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 -0.00000 -0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 0.00000 -0.00000 1.93081 A32 1.92059 0.00000 0.00000 -0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 0.00000 -0.00000 1.89180 A36 1.98246 0.00000 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1.92752 A55 2.14395 -0.00000 0.00000 -0.00000 0.00000 2.14395 A56 2.21169 -0.00000 -0.00000 0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 -0.00000 0.00000 -0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 -0.00000 0.00000 2.12863 A63 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12574 A64 2.08428 0.00000 0.00000 -0.00000 0.00000 2.08429 A65 2.07316 0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 -0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 -0.00000 -0.00000 0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 -0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 -0.00000 0.00000 0.00000 2.10086 A71 2.07294 0.00000 0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 -0.00000 -0.00000 0.00000 0.00000 2.10944 A73 2.07260 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.745849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747121 -1.709285 2.571355 2 9 0 -3.564329 -1.101384 1.742721 3 9 0 -7.000659 -1.092408 -1.427736 4 8 0 -0.861643 0.273336 -1.259790 5 7 0 -2.120093 2.033933 0.719871 6 7 0 1.546554 -1.026235 0.237129 7 7 0 -1.816557 2.732717 -0.393784 8 7 0 -3.499015 3.732981 0.722381 9 7 0 8.638073 0.955696 -1.671395 10 6 0 -1.551098 -0.214864 -0.139029 11 6 0 -0.886724 -1.567968 0.262901 12 6 0 -1.421550 0.801586 1.018294 13 6 0 -3.028171 -0.455070 -0.473508 14 6 0 -0.802803 -2.519048 -0.932077 15 6 0 0.476093 -1.389263 0.874502 16 6 0 -3.962143 -0.883085 0.470040 17 6 0 -3.505829 -0.255410 -1.770189 18 6 0 2.646857 -0.972236 1.061824 19 6 0 -5.298108 -1.104222 0.181644 20 6 0 -4.838138 -0.464443 -2.111026 21 6 0 -3.125334 2.640818 1.368313 22 6 0 2.399010 -1.310577 2.369011 23 6 0 -5.713734 -0.885728 -1.123065 24 6 0 3.941205 -0.567679 0.495452 25 6 0 -2.673260 3.739747 -0.348539 26 6 0 5.121308 -0.598859 1.252643 27 6 0 4.005419 -0.137060 -0.837310 28 6 0 6.329448 -0.207834 0.701089 29 6 0 5.208902 0.255605 -1.400072 30 6 0 6.380263 0.223334 -0.632138 31 6 0 7.625032 0.627056 -1.205555 32 1 0 -1.531942 -2.012263 1.027353 33 1 0 -0.362452 1.029539 1.164169 34 1 0 -1.834798 0.404877 1.945662 35 1 0 -0.143714 -2.105446 -1.696725 36 1 0 -1.792611 -2.678740 -1.367368 37 1 0 -0.405887 -3.486457 -0.613726 38 1 0 -1.052408 1.228932 -1.322057 39 1 0 -2.797172 0.066044 -2.525143 40 1 0 -5.986649 -1.434904 0.949972 41 1 0 -5.197089 -0.306500 -3.121708 42 1 0 -3.540215 2.262349 2.292259 43 1 0 3.081809 -1.342854 3.205987 44 1 0 -2.693199 4.502182 -1.115144 45 1 0 5.103078 -0.937917 2.283176 46 1 0 3.093027 -0.114506 -1.422631 47 1 0 7.237070 -0.236559 1.294450 48 1 0 5.248649 0.588890 -2.431707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432244 0.000000 3 F 8.740788 4.675494 0.000000 4 O 4.603974 4.267252 6.291343 0.000000 5 N 5.065628 3.600313 6.181113 2.932994 0.000000 6 N 2.560129 5.328563 8.708100 3.119145 4.800205 7 N 5.924177 4.724372 6.524995 2.776757 1.349319 8 N 7.146092 4.941300 6.337894 4.780573 2.188195 9 N 9.347201 12.836915 15.774158 9.533081 11.073341 10 C 3.855034 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361180 2.389481 3.834542 12 C 3.663278 2.955942 6.379400 2.404622 1.447652 13 C 5.009699 2.369991 4.134902 2.417159 2.905839 14 C 3.915613 4.097602 6.379216 2.812164 5.019345 15 C 1.747908 4.142667 7.828809 3.018107 4.299112 16 C 5.222577 1.351158 3.588586 3.733996 3.458983 17 C 6.249028 3.613811 3.609941 2.744413 3.655374 18 C 2.535927 6.249731 9.964283 4.387586 5.646043 19 C 6.528524 2.333015 2.342845 4.863911 4.498610 20 C 7.393879 4.108485 2.353237 4.132969 4.652271 21 C 5.946984 3.786420 6.064076 4.199547 1.341379 22 C 1.711330 5.999785 10.139856 5.129213 5.858984 23 C 7.487966 3.588757 1.338551 4.990483 4.983482 24 C 3.976784 7.627160 11.121978 5.182232 6.599855 25 C 7.065178 5.348263 6.575772 4.016011 2.087414 26 C 4.701655 8.713955 12.424577 6.547423 7.723557 27 C 4.970654 8.055282 11.063230 4.902571 6.682808 28 C 6.075740 9.988506 13.527976 7.469160 8.741888 29 C 6.288125 9.417439 12.283782 6.072192 7.833950 30 C 6.762372 10.309692 13.468973 7.269226 8.795581 31 C 8.187135 11.699642 14.728094 8.494216 10.032648 32 H 2.769453 2.339241 6.064690 3.302164 4.100264 33 H 3.272993 3.889418 7.435484 2.587781 2.072561 34 H 3.395215 2.302453 6.348843 3.352500 2.058586 35 H 4.378018 4.953639 6.936592 2.522883 5.184638 36 H 4.785773 3.911481 5.444618 3.097261 5.164600 37 H 3.825246 4.606210 7.062939 3.842025 5.932258 38 H 5.199046 4.597063 6.386039 0.976439 2.440789 39 H 6.456633 4.490666 4.496179 2.321715 3.855015 40 H 6.931655 2.570471 2.607492 5.836679 5.199619 41 H 8.349396 5.192342 2.596162 4.753846 5.450070 42 H 5.850899 3.408412 6.088303 4.873189 2.131038 43 H 2.446997 6.809596 11.099111 6.173009 6.681559 44 H 8.000525 6.350292 7.067628 4.610711 3.128576 45 H 4.433104 8.685779 12.660774 7.042559 7.965552 46 H 4.898829 7.437323 10.140948 3.976978 6.031809 47 H 6.776345 10.845234 14.520872 8.507249 9.645817 48 H 7.111680 9.897043 12.404849 6.229657 8.143645 6 7 8 9 10 6 N 0.000000 7 N 5.083137 0.000000 8 N 6.952940 2.253224 0.000000 9 N 7.606586 10.681263 12.678816 0.000000 10 C 3.224169 2.970454 4.485742 10.370032 0.000000 11 C 2.492987 4.448788 5.927499 10.041521 1.560074 12 C 3.572225 2.424718 3.605066 10.414134 1.545752 13 C 4.664691 3.411210 4.380824 11.812131 1.533402 14 C 3.019108 5.375731 7.006758 10.087149 2.549144 15 C 1.297660 4.884210 6.485523 8.865571 2.552638 16 C 5.515477 4.292290 4.646099 12.912487 2.575000 17 C 5.490909 3.698248 4.703214 12.204544 2.546233 18 C 1.376119 5.980596 7.747647 6.861637 4.431533 19 C 6.845332 5.212909 5.189188 14.208947 3.864437 20 C 6.825960 4.722362 5.238302 13.557962 3.841314 21 C 6.045941 2.196891 1.322757 12.266100 3.592384 22 C 2.313537 6.461599 7.933194 7.770893 4.805643 23 C 7.387940 5.367773 5.444550 14.479844 4.329657 24 C 2.451807 6.695907 8.596746 5.392259 5.540076 25 C 6.392529 1.322913 1.352326 11.723785 4.116077 26 C 3.740693 7.870457 9.662090 4.830556 6.826801 27 C 2.826848 6.505977 8.586407 4.832317 5.600762 28 C 4.874537 8.729431 10.589105 3.508879 7.925203 29 C 4.211453 7.517032 9.613780 3.510406 6.892690 30 C 5.067720 8.575644 10.571304 2.591161 7.958747 31 C 6.462399 9.707542 11.709317 1.162439 9.276188 32 H 3.327739 4.961398 6.080313 10.932576 2.142769 33 H 2.954644 2.728085 4.164348 9.436913 2.158644 34 H 4.049779 3.300329 3.916926 11.093580 2.193285 35 H 2.785946 5.282412 7.155232 9.300054 2.825146 36 H 4.056501 5.498391 6.956223 11.049920 2.763663 37 H 3.254023 6.380947 7.966989 10.131367 3.498595 38 H 3.777756 1.925353 4.054118 9.700624 1.932044 39 H 5.262241 3.551822 4.948275 11.501530 2.706502 40 H 7.577883 6.046852 5.739962 15.048888 4.727424 41 H 7.568126 5.301548 5.829055 13.968116 4.711478 42 H 6.396371 3.225999 2.151505 12.873562 4.000541 43 H 3.357286 7.318648 8.674078 7.742367 5.824544 44 H 7.097010 2.102349 2.148838 11.886324 4.950527 45 H 4.104019 8.277742 9.912082 5.632104 7.118142 46 H 2.444920 5.767947 7.928382 5.652853 4.819295 47 H 5.841532 9.676512 11.460717 3.490059 8.904338 48 H 4.841159 7.659390 9.816068 3.492966 7.220731 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523219 2.527032 0.000000 14 C 1.529565 3.900437 3.069618 0.000000 15 C 1.504414 2.901990 3.869071 2.485099 0.000000 16 C 3.157558 3.097308 1.394913 3.824100 4.485281 17 C 3.565947 3.638283 1.396210 3.623926 4.912812 18 C 3.671426 4.438499 5.901750 4.274158 2.218382 19 C 4.436437 4.399977 2.450151 4.842507 5.822602 20 C 4.739934 4.802973 2.440806 4.679236 6.165202 21 C 4.893587 2.531436 3.603647 6.108205 5.427309 22 C 3.911266 4.569721 6.185960 4.754913 2.436670 23 C 5.068173 5.084810 2.796362 5.178944 6.523632 24 C 4.935946 5.559442 7.037313 5.324593 3.581296 25 C 5.633596 3.473874 4.211659 6.558326 6.141742 26 C 6.165648 6.695159 8.331524 6.599638 4.727130 27 C 5.214502 5.811739 7.050168 5.366735 4.117579 28 C 7.356297 7.822884 9.434290 7.673197 5.973911 29 C 6.576288 7.078805 8.319433 6.637644 5.502614 30 C 7.537835 7.995410 9.434195 7.694612 6.303147 31 C 8.912041 9.317542 10.733015 9.000064 7.713592 32 H 1.094573 2.816028 2.629855 2.151242 2.108008 33 H 2.798962 1.093128 3.462963 4.144952 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115532 35 H 2.163581 4.177922 3.541200 1.090941 2.740126 36 H 2.170765 4.235769 2.696350 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093056 2.718627 38 H 3.219036 2.407516 2.731216 3.776472 3.743812 39 H 3.754064 3.871602 2.129349 3.632914 4.938600 40 H 5.147719 5.083965 3.426217 5.620475 6.463344 41 H 5.623711 5.711582 3.426257 5.385128 7.023323 42 H 5.082385 2.871508 3.911013 6.383692 5.610261 43 H 4.945875 5.446545 7.187398 5.796310 3.496817 44 H 6.481441 4.456799 5.009816 7.273567 6.979414 45 H 6.352654 6.869976 8.599399 6.907768 4.857682 46 H 4.559824 5.213324 6.203700 4.604342 3.708123 47 H 8.296552 8.725005 10.418666 8.649089 6.871383 48 H 7.039585 7.512609 8.569139 6.966222 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810998 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145550 2.424299 0.000000 21 C 3.731627 4.287554 6.816619 4.489372 4.968113 22 C 6.652302 7.287900 1.372822 8.004548 8.553537 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909681 7.790312 1.469619 9.260198 9.158671 25 C 4.868457 4.321521 7.245381 5.534886 5.046610 26 C 9.121532 9.147840 2.509727 10.486500 10.512987 27 C 8.108500 7.569883 2.479903 9.409001 8.940807 28 C 10.316307 10.141112 3.778348 11.673620 11.519063 29 C 9.428786 8.737544 3.759335 10.712060 10.097868 30 C 10.459652 9.962890 4.270505 11.781723 11.336343 31 C 11.804693 11.180055 5.699207 13.112177 12.543598 32 H 2.737064 3.848247 4.306415 3.965321 4.814157 33 H 4.134940 4.488026 3.615733 5.466169 5.743749 34 H 2.891696 4.127454 4.771042 4.169372 5.121766 35 H 4.557350 3.838209 4.084243 5.576603 4.990206 36 H 3.362635 2.994981 5.340600 4.143315 3.838148 37 H 4.538618 4.624577 4.295116 5.499226 5.569500 38 H 4.017311 2.902305 4.920629 5.072544 4.221581 39 H 3.350989 1.084197 6.601652 3.866640 2.149058 40 H 2.152548 3.865870 8.646619 1.083406 3.410364 41 H 3.841639 2.165542 8.914743 3.399808 1.084098 42 H 3.659544 4.779517 7.089173 4.344961 5.339374 43 H 7.570605 8.327174 2.219003 8.912160 9.579550 44 H 5.755357 4.870743 7.951392 6.316564 5.500900 45 H 9.244929 9.539857 2.743337 10.612670 10.879383 46 H 7.344954 6.609505 2.665949 8.600255 7.968672 47 H 11.248113 11.171493 4.654610 12.614352 12.548301 48 H 9.768600 8.819940 4.627223 10.996833 10.146705 21 22 23 24 25 21 C 0.000000 22 C 6.865370 0.000000 23 C 5.034213 8.842608 0.000000 24 C 7.809758 2.537811 9.794826 0.000000 25 C 2.087965 7.656289 5.589221 7.938349 0.000000 26 C 8.860926 3.027165 11.096145 1.402481 9.063254 27 C 7.964234 3.773352 9.752133 1.402074 7.737783 28 C 9.897116 4.409801 12.199398 2.423938 9.886043 29 C 9.100148 4.955240 10.985598 2.424430 8.681788 30 C 10.010116 5.216335 12.154661 2.801100 9.716577 31 C 11.236120 6.621423 13.424530 4.229822 10.792503 32 H 4.930144 4.212457 4.835366 5.685515 6.023396 33 H 3.204904 3.814900 6.126655 4.638939 3.869540 34 H 2.645420 4.587716 5.111643 6.034169 4.133731 35 H 6.388392 4.860810 5.730788 4.884356 6.510184 36 H 6.128442 5.779454 4.318540 6.387748 6.558242 37 H 6.990520 4.636660 5.932661 5.352266 7.578214 38 H 3.678117 5.655561 5.122436 5.609574 3.143102 39 H 4.679333 7.269672 3.373134 7.411567 4.271891 40 H 4.997364 8.505787 2.161842 9.976020 6.280263 41 H 5.756661 9.426393 2.144062 9.831606 5.516548 42 H 1.081222 6.931528 5.128256 8.198123 3.147718 43 H 7.601007 1.080640 9.813828 2.947280 8.460987 44 H 3.133525 8.476915 6.176833 8.503695 1.081383 45 H 9.019484 2.730975 11.340575 2.164020 9.448698 46 H 7.351816 4.035938 8.845540 2.145650 7.018476 47 H 10.754729 5.070998 13.190494 3.407457 10.803937 48 H 9.422004 5.897059 11.138263 3.408126 8.776339 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805454 6.136426 8.072414 7.514959 8.387777 33 H 5.721113 4.944206 6.821075 6.181771 7.024307 34 H 7.062236 6.492054 8.281261 7.799354 8.611924 35 H 6.220051 4.672092 7.159069 5.857736 7.008483 36 H 7.680667 6.352814 8.737948 7.591617 8.703934 37 H 6.509335 5.543291 7.605448 6.793175 7.733997 38 H 6.934311 5.261419 7.787760 6.336991 7.532052 39 H 8.798641 7.011795 9.683944 8.086961 9.371954 40 H 11.143487 10.233290 12.379576 11.563776 12.577494 41 H 11.211144 9.483319 12.144322 10.562417 11.853850 42 H 9.180921 8.513986 10.297760 9.706049 10.541611 43 H 2.920383 4.319172 4.255578 5.319339 5.297542 44 H 9.627749 8.152990 10.338815 8.975400 10.043383 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872708 1.084749 3.408245 2.158092 48 H 3.873163 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341312 3.261746 0.000000 34 H 9.973360 2.603379 1.780094 0.000000 35 H 8.249922 3.058834 4.249788 4.735871 0.000000 36 H 9.982307 2.499366 4.712257 4.526217 1.776515 37 H 9.042505 2.476770 4.853557 4.871831 1.774490 38 H 8.699068 4.031752 2.587879 3.459652 3.476231 39 H 10.520379 4.305856 4.524070 4.585746 3.527391 40 H 13.934699 4.492633 6.144181 4.649093 6.449382 41 H 12.998075 5.792896 6.597534 6.122850 5.550080 42 H 11.814043 4.889320 3.590346 2.545344 6.820986 43 H 6.631977 5.145993 4.654052 5.368054 5.917949 44 H 11.022280 6.955344 4.763076 5.185874 7.106255 45 H 4.580462 6.837748 5.915664 7.074683 6.688166 46 H 4.597401 5.567248 4.465502 5.991545 3.809917 47 H 2.673269 8.950980 7.705370 9.117802 8.180210 48 H 2.674341 8.044098 6.678993 8.328892 6.072662 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811924 0.000000 39 H 3.143792 4.689566 2.417421 0.000000 40 H 4.950470 6.148084 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772283 2.500856 4.298288 42 H 6.392288 7.163625 4.507817 5.346328 4.632112 43 H 6.816167 5.599041 6.648985 8.330261 9.345320 44 H 7.241569 8.324756 3.667312 4.655988 7.096514 45 H 7.994214 6.725756 7.455397 9.302786 11.180630 46 H 5.517954 4.926133 4.358850 5.995213 9.476984 47 H 9.725465 8.521606 8.815283 10.740897 13.282374 48 H 7.835150 7.203283 6.429953 8.063333 11.906445 41 42 43 44 45 41 H 0.000000 42 H 6.217335 0.000000 43 H 10.471576 7.594971 0.000000 44 H 5.780933 4.164695 9.283713 0.000000 45 H 11.649245 9.216740 2.258558 10.095801 0.000000 46 H 8.464618 7.965535 4.788848 7.408695 4.295500 47 H 13.195290 11.108107 4.705748 11.263750 2.454263 48 H 10.506725 10.117334 6.341169 8.950985 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626002 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321622129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3127. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000418 -0.000002329 -0.000001749 2 9 0.000000238 -0.000001751 -0.000000429 3 9 -0.000000263 0.000000955 0.000000221 4 8 -0.000000135 0.000000957 0.000000362 5 7 0.000000060 -0.000000807 0.000002304 6 7 -0.000000003 -0.000000196 -0.000001145 7 7 -0.000000125 0.000000203 0.000002907 8 7 -0.000000051 -0.000000735 0.000003995 9 7 -0.000000356 0.000001876 -0.000000428 10 6 0.000000038 0.000000006 0.000000255 11 6 0.000000148 -0.000000352 -0.000001078 12 6 0.000000193 -0.000000964 0.000001046 13 6 -0.000000178 0.000000267 -0.000000065 14 6 -0.000000070 0.000000716 -0.000002133 15 6 0.000000174 -0.000000725 -0.000001101 16 6 0.000000115 -0.000000627 0.000000158 17 6 -0.000000264 0.000001433 0.000000447 18 6 0.000000168 -0.000000924 -0.000001198 19 6 0.000000142 -0.000000411 0.000000026 20 6 -0.000000383 0.000001692 0.000000459 21 6 0.000000181 -0.000001394 0.000002836 22 6 0.000000461 -0.000002052 -0.000001395 23 6 -0.000000041 0.000000830 0.000000169 24 6 0.000000142 -0.000000283 -0.000001061 25 6 -0.000000368 0.000000197 0.000004090 26 6 0.000000430 -0.000000935 -0.000001252 27 6 -0.000000110 0.000001016 -0.000000974 28 6 0.000000032 -0.000000451 -0.000001066 29 6 -0.000000257 0.000001468 -0.000000491 30 6 -0.000000081 0.000000867 -0.000000810 31 6 -0.000000269 0.000001338 -0.000000676 32 1 0.000000355 -0.000000973 -0.000001523 33 1 0.000000139 -0.000001083 0.000001098 34 1 0.000000285 -0.000001833 0.000000717 35 1 -0.000000181 0.000001524 -0.000001829 36 1 -0.000000088 0.000001167 -0.000002026 37 1 0.000000015 0.000000548 -0.000003022 38 1 -0.000000315 0.000001217 0.000001353 39 1 -0.000000387 0.000002151 0.000000618 40 1 0.000000214 -0.000001141 -0.000000197 41 1 -0.000000518 0.000002593 0.000000636 42 1 0.000000264 -0.000002163 0.000002702 43 1 0.000000631 -0.000002789 -0.000001650 44 1 -0.000000375 0.000000869 0.000004620 45 1 0.000000415 -0.000001903 -0.000001597 46 1 -0.000000204 0.000001418 -0.000000540 47 1 0.000000229 -0.000000914 -0.000001294 48 1 -0.000000467 0.000002424 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004620 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000050 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 82 DE= -1.32D-11 DEPred=-2.75D-11 R= 4.80D-01 Trust test= 4.80D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= -1 0 Eigenvalues --- 0.00078 0.00201 0.00284 0.00346 0.00482 Eigenvalues --- 0.00562 0.00970 0.01202 0.01479 0.01611 Eigenvalues --- 0.01827 0.01920 0.01950 0.02071 0.02084 Eigenvalues --- 0.02135 0.02141 0.02152 0.02175 0.02196 Eigenvalues --- 0.02197 0.02208 0.02212 0.02237 0.02247 Eigenvalues --- 0.02266 0.02271 0.02278 0.02305 0.02462 Eigenvalues --- 0.02517 0.02591 0.02858 0.02920 0.03858 Eigenvalues --- 0.04758 0.04939 0.05506 0.05610 0.05688 Eigenvalues --- 0.05767 0.05833 0.06392 0.06592 0.06805 Eigenvalues --- 0.07342 0.08072 0.08461 0.09343 0.11961 Eigenvalues --- 0.13665 0.14497 0.15844 0.15977 0.15994 Eigenvalues --- 0.16001 0.16003 0.16006 0.16012 0.16022 Eigenvalues --- 0.16036 0.16060 0.16121 0.16911 0.17351 Eigenvalues --- 0.17610 0.18879 0.20108 0.21954 0.22377 Eigenvalues --- 0.22715 0.23165 0.23479 0.23809 0.24183 Eigenvalues --- 0.24477 0.24709 0.24944 0.25009 0.25067 Eigenvalues --- 0.25222 0.25740 0.25851 0.26439 0.27420 Eigenvalues --- 0.28579 0.29174 0.29896 0.30693 0.31912 Eigenvalues --- 0.32358 0.33030 0.34339 0.34437 0.34462 Eigenvalues --- 0.34548 0.34794 0.34825 0.35051 0.35201 Eigenvalues --- 0.35404 0.35420 0.35459 0.35500 0.35551 Eigenvalues --- 0.35620 0.35689 0.35860 0.36026 0.36198 Eigenvalues --- 0.36792 0.41439 0.42213 0.42506 0.42859 Eigenvalues --- 0.42994 0.44733 0.45164 0.45738 0.46475 Eigenvalues --- 0.46742 0.46989 0.47567 0.47732 0.47855 Eigenvalues --- 0.48823 0.49048 0.50272 0.51002 0.52618 Eigenvalues --- 0.53696 0.54504 0.56465 0.57619 0.61732 Eigenvalues --- 0.65949 0.66927 1.26398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.16513712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42996 0.57004 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 -0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 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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 0.000029 0.000004 NO Predicted change in Energy=-1.094564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.709242 2.571373 2 9 0 -3.564340 -1.101397 1.742717 3 9 0 -7.000650 -1.092425 -1.427761 4 8 0 -0.861640 0.273342 -1.259775 5 7 0 -2.120112 2.033935 0.719875 6 7 0 1.546559 -1.026232 0.237135 7 7 0 -1.816564 2.732722 -0.393775 8 7 0 -3.499041 3.732978 0.722368 9 7 0 8.638081 0.955662 -1.671416 10 6 0 -1.551100 -0.214861 -0.139017 11 6 0 -0.886720 -1.567961 0.262916 12 6 0 -1.421566 0.801592 1.018305 13 6 0 -3.028170 -0.455074 -0.473507 14 6 0 -0.802796 -2.519043 -0.932061 15 6 0 0.476097 -1.389246 0.874515 16 6 0 -3.962146 -0.883096 0.470034 17 6 0 -3.505821 -0.255411 -1.770191 18 6 0 2.646862 -0.972222 1.061828 19 6 0 -5.298109 -1.104237 0.181629 20 6 0 -4.838127 -0.464447 -2.111036 21 6 0 -3.125365 2.640816 1.368304 22 6 0 2.399016 -1.310540 2.369021 23 6 0 -5.713727 -0.885739 -1.123081 24 6 0 3.941211 -0.567677 0.495449 25 6 0 -2.673272 3.739749 -0.348540 26 6 0 5.121323 -0.598904 1.252624 27 6 0 4.005417 -0.137023 -0.837302 28 6 0 6.329463 -0.207887 0.701065 29 6 0 5.208901 0.255633 -1.400068 30 6 0 6.380270 0.223317 -0.632150 31 6 0 7.625040 0.627029 -1.205572 32 1 0 -1.531933 -2.012257 1.027371 33 1 0 -0.362471 1.029551 1.164190 34 1 0 -1.834822 0.404883 1.945669 35 1 0 -0.143714 -2.105438 -1.696712 36 1 0 -1.792605 -2.678743 -1.367346 37 1 0 -0.405872 -3.486448 -0.613709 38 1 0 -1.052406 1.228938 -1.322043 39 1 0 -2.797160 0.066049 -2.525138 40 1 0 -5.986652 -1.434925 0.949953 41 1 0 -5.197073 -0.306502 -3.121719 42 1 0 -3.540257 2.262345 2.292244 43 1 0 3.081815 -1.342800 3.205997 44 1 0 -2.693205 4.502186 -1.115144 45 1 0 5.103099 -0.937996 2.283147 46 1 0 3.093018 -0.114434 -1.422612 47 1 0 7.237093 -0.236650 1.294414 48 1 0 5.248641 0.588946 -2.431694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432254 0.000000 3 F 8.740798 4.675493 0.000000 4 O 4.603961 4.267254 6.291342 0.000000 5 N 5.065617 3.600321 6.181110 2.932994 0.000000 6 N 2.560129 5.328575 8.708102 3.119143 4.800223 7 N 5.924159 4.724383 6.525000 2.776758 1.349319 8 N 7.146084 4.941312 6.337888 4.780571 2.188195 9 N 9.347200 12.836934 15.774154 9.533085 11.073377 10 C 3.855027 2.894824 5.668207 1.403494 2.473571 11 C 2.831675 3.094696 6.361184 2.389480 3.834544 12 C 3.663268 2.955947 6.379398 2.404623 1.447652 13 C 5.009699 2.369992 4.134902 2.417159 2.905839 14 C 3.915620 4.097594 6.379212 2.812165 5.019345 15 C 1.747908 4.142676 7.828813 3.018101 4.299115 16 C 5.222584 1.351158 3.588586 3.733996 3.458986 17 C 6.249028 3.613812 3.609941 2.744412 3.655369 18 C 2.535927 6.249746 9.964286 4.387580 5.646057 19 C 6.528534 2.333015 2.342845 4.863910 4.498611 20 C 7.393883 4.108485 2.353237 4.132968 4.652266 21 C 5.946979 3.786429 6.064066 4.199545 1.341379 22 C 1.711330 5.999800 10.139864 5.129203 5.858986 23 C 7.487974 3.588756 1.338551 4.990481 4.983478 24 C 3.976784 7.627177 11.121979 5.182229 6.599878 25 C 7.065162 5.348276 6.575776 4.016011 2.087414 26 C 4.701655 8.713979 12.424583 6.547428 7.723604 27 C 4.970654 8.055292 11.063224 4.902563 6.682811 28 C 6.075739 9.988530 13.527979 7.469166 8.741936 29 C 6.288125 9.417451 12.283776 6.072187 7.833961 30 C 6.762371 10.309711 13.468971 7.269228 8.795613 31 C 8.187135 11.699661 14.728091 8.494219 10.032682 32 H 2.769452 2.339244 6.064703 3.302165 4.100266 33 H 3.272974 3.889421 7.435483 2.587784 2.072560 34 H 3.395214 2.302456 6.348838 3.352500 2.058586 35 H 4.378026 4.953630 6.936577 2.522880 5.184637 36 H 4.785778 3.911465 5.444611 3.097269 5.164600 37 H 3.825260 4.606206 7.062940 3.842024 5.932260 38 H 5.199029 4.597067 6.386040 0.976439 2.440788 39 H 6.456628 4.490667 4.496179 2.321713 3.855007 40 H 6.931667 2.570469 2.607494 5.836679 5.199621 41 H 8.349399 5.192342 2.596162 4.753844 5.450062 42 H 5.850904 3.408420 6.088287 4.873188 2.131039 43 H 2.446998 6.809613 11.099121 6.172995 6.681556 44 H 8.000507 6.350306 7.067636 4.610712 3.128576 45 H 4.433103 8.685808 12.660783 7.042566 7.965612 46 H 4.898830 7.437326 10.140938 3.976960 6.031788 47 H 6.776343 10.845262 14.520878 8.507259 9.645877 48 H 7.111680 9.897050 12.404838 6.229650 8.143642 6 7 8 9 10 6 N 0.000000 7 N 5.083147 0.000000 8 N 6.952957 2.253224 0.000000 9 N 7.606587 10.681288 12.678858 0.000000 10 C 3.224175 2.970458 4.485743 10.370042 0.000000 11 C 2.492986 4.448790 5.927501 10.041521 1.560074 12 C 3.572244 2.424718 3.605067 10.414165 1.545752 13 C 4.664695 3.411216 4.380824 11.812137 1.533402 14 C 3.019101 5.375734 7.006756 10.087140 2.549143 15 C 1.297660 4.884207 6.485527 8.865571 2.552637 16 C 5.515484 4.292299 4.646103 12.912497 2.575000 17 C 5.490907 3.698249 4.703205 12.204541 2.546233 18 C 1.376119 5.980600 7.747662 6.861637 4.431536 19 C 6.845337 5.212917 5.189190 14.208953 3.864438 20 C 6.825959 4.722363 5.238292 13.557956 3.841314 21 C 6.045962 2.196891 1.322757 12.266145 3.592383 22 C 2.313537 6.461589 7.933197 7.770891 4.805641 23 C 7.387941 5.367777 5.444544 14.479842 4.329656 24 C 2.451807 6.695919 8.596772 5.392259 5.540082 25 C 6.392540 1.322913 1.352325 11.723816 4.116080 26 C 3.740691 7.870492 9.662146 4.830556 6.826814 27 C 2.826852 6.505968 8.586406 4.832317 5.600762 28 C 4.874535 8.729469 10.589163 3.508879 7.925217 29 C 4.211456 7.517031 9.613788 3.510406 6.892693 30 C 5.067721 8.575665 10.571340 2.591160 7.958757 31 C 6.462399 9.707566 11.709357 1.162439 9.276198 32 H 3.327736 4.961401 6.080318 10.932574 2.142770 33 H 2.954669 2.728083 4.164348 9.436952 2.158645 34 H 4.049804 3.300329 3.916926 11.093618 2.193285 35 H 2.785942 5.282411 7.155227 9.300048 2.825143 36 H 4.056497 5.498397 6.956220 11.049913 2.763663 37 H 3.254011 6.380949 7.966989 10.131346 3.498595 38 H 3.777757 1.925353 4.054116 9.700633 1.932046 39 H 5.262235 3.551820 4.948263 11.501521 2.706501 40 H 7.577889 6.046861 5.739967 15.048897 4.727424 41 H 7.568123 5.301547 5.829041 13.968104 4.711478 42 H 6.396398 3.225999 2.151504 12.873614 4.000541 43 H 3.357286 7.318631 8.674076 7.742363 5.824540 44 H 7.097017 2.102349 2.148838 11.886350 4.950531 45 H 4.104013 8.277791 9.912156 5.632105 7.118157 46 H 2.444928 5.767912 7.928352 5.652852 4.819288 47 H 5.841529 9.676563 11.460792 3.490061 8.904355 48 H 4.841163 7.659374 9.816058 3.492966 7.220730 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523221 2.527032 0.000000 14 C 1.529565 3.900438 3.069613 0.000000 15 C 1.504414 2.901995 3.869073 2.485100 0.000000 16 C 3.157560 3.097309 1.394914 3.824092 4.485286 17 C 3.565950 3.638280 1.396210 3.623925 4.912812 18 C 3.671426 4.438516 5.901753 4.274154 2.218382 19 C 4.436440 4.399977 2.450151 4.842500 5.822608 20 C 4.739938 4.802969 2.440805 4.679235 6.165204 21 C 4.893589 2.531437 3.603644 6.108203 5.427316 22 C 3.911266 4.569724 6.185963 4.754916 2.436670 23 C 5.068177 5.084807 2.796361 5.178939 6.523636 24 C 4.935945 5.559465 7.037317 5.324586 3.581296 25 C 5.633599 3.473874 4.211664 6.558327 6.141741 26 C 6.165644 6.695199 8.331534 6.599619 4.727128 27 C 5.214505 5.811748 7.050166 5.366741 4.117582 28 C 7.356295 7.822924 9.434300 7.673179 5.973909 29 C 6.576291 7.078820 8.319432 6.637647 5.502616 30 C 7.537835 7.995439 9.434200 7.694604 6.303147 31 C 8.912041 9.317573 10.733021 9.000055 7.713592 32 H 1.094573 2.816027 2.629863 2.151243 2.108007 33 H 2.798964 1.093128 3.462963 4.144958 2.576371 34 H 2.760918 1.090029 2.831258 4.230337 3.115544 35 H 2.163581 4.177924 3.541189 1.090941 2.740128 36 H 2.170765 4.235768 2.696344 1.093023 3.440312 37 H 2.163396 4.699191 4.010652 1.093055 2.718627 38 H 3.219036 2.407515 2.731219 3.776473 3.743805 39 H 3.754067 3.871598 2.129349 3.632916 4.938596 40 H 5.147720 5.083964 3.426217 5.620466 6.463350 41 H 5.623716 5.711578 3.426257 5.385128 7.023324 42 H 5.082389 2.871511 3.911008 6.383690 5.610274 43 H 4.945876 5.446545 7.187400 5.796316 3.496818 44 H 6.481444 4.456800 5.009823 7.273570 6.979412 45 H 6.352646 6.870025 8.599412 6.907740 4.857676 46 H 4.559831 5.213315 6.203691 4.604363 3.708128 47 H 8.296548 8.725053 10.418679 8.649065 6.871380 48 H 7.039590 7.512614 8.569135 6.966232 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636050 6.810996 0.000000 19 C 1.384513 2.782517 7.994670 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287543 6.816640 4.489369 4.968100 22 C 6.652311 7.287899 1.372822 8.004559 8.553538 23 C 2.367711 2.385564 8.641803 1.386632 1.385719 24 C 7.909690 7.790309 1.469619 9.260206 9.158668 25 C 4.868466 4.321520 7.245388 5.534894 5.046608 26 C 9.121548 9.147842 2.509726 10.486513 10.512989 27 C 8.108502 7.569874 2.479904 9.409001 8.940798 28 C 10.316322 10.141113 3.778347 11.673632 11.519063 29 C 9.428790 8.737536 3.759335 10.712061 10.097859 30 C 10.459662 9.962887 4.270505 11.781730 11.336338 31 C 11.804703 11.180051 5.699206 13.112184 12.543592 32 H 2.737073 3.848258 4.306413 3.965332 4.814170 33 H 4.134940 4.488025 3.615752 5.466168 5.743747 34 H 2.891695 4.127450 4.771068 4.169369 5.121761 35 H 4.557339 3.838198 4.084243 5.576590 4.990193 36 H 3.362622 2.994984 5.340597 4.143302 3.838148 37 H 4.538616 4.624579 4.295107 5.499225 5.569503 38 H 4.017314 2.902305 4.920623 5.072547 4.221581 39 H 3.350989 1.084197 6.601645 3.866640 2.149059 40 H 2.152548 3.865871 8.646628 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399809 1.084098 42 H 3.659541 4.779504 7.089203 4.344953 5.339357 43 H 7.570615 8.327173 2.219003 8.912173 9.579552 44 H 5.755368 4.870745 7.951394 6.316576 5.500903 45 H 9.244948 9.539862 2.743335 10.612687 10.879387 46 H 7.344950 6.609490 2.665951 8.600250 7.968657 47 H 11.248131 11.171497 4.654608 12.614368 12.548303 48 H 9.768599 8.819928 4.627223 10.996829 10.146691 21 22 23 24 25 21 C 0.000000 22 C 6.865379 0.000000 23 C 5.034204 8.842614 0.000000 24 C 7.809789 2.537811 9.794827 0.000000 25 C 2.087964 7.656283 5.589224 7.938364 0.000000 26 C 8.860984 3.027165 11.096151 1.402481 9.063297 27 C 7.964241 3.773351 9.752128 1.402074 7.737773 28 C 9.897176 4.409800 12.199403 2.423938 9.886089 29 C 9.100163 4.955238 10.985593 2.424430 8.681787 30 C 10.010156 5.216334 12.154661 2.801100 9.716602 31 C 11.236164 6.621421 13.424529 4.229821 10.792532 32 H 4.930147 4.212457 4.835379 5.685513 6.023402 33 H 3.204905 3.814899 6.126654 4.638969 3.869538 34 H 2.645420 4.587732 5.111638 6.034200 4.133731 35 H 6.388387 4.860815 5.730774 4.884351 6.510180 36 H 6.128437 5.779455 4.318533 6.387742 6.558246 37 H 6.990521 4.636664 5.932662 5.352250 7.578216 38 H 3.678114 5.655547 5.122437 5.609573 3.143102 39 H 4.679320 7.269665 3.373134 7.411558 4.271885 40 H 4.997364 8.505801 2.161842 9.976029 6.280273 41 H 5.756645 9.426393 2.144062 9.831600 5.516543 42 H 1.081221 6.931549 5.128241 8.198162 3.147717 43 H 7.601012 1.080641 9.813836 2.947279 8.460973 44 H 3.133524 8.476904 6.176840 8.503705 1.081383 45 H 9.019559 2.730976 11.340584 2.164020 9.448757 46 H 7.351796 4.035937 8.845530 2.145651 7.018437 47 H 10.754804 5.070997 13.190502 3.407457 10.803999 48 H 9.422003 5.897057 11.138253 3.408125 8.776321 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805448 6.136428 8.072408 7.514960 8.387775 33 H 5.721161 4.944220 6.821124 6.181792 7.024344 34 H 7.062284 6.492070 8.281309 7.799375 8.611960 35 H 6.220035 4.672100 7.159054 5.857741 7.008478 36 H 7.680649 6.352821 8.737931 7.591622 8.703928 37 H 6.509301 5.543294 7.605414 6.793173 7.733978 38 H 6.934324 5.261406 7.787774 6.336984 7.532058 39 H 8.798637 7.011781 9.683939 8.086948 9.371945 40 H 11.143503 10.233292 12.379590 11.563779 12.577503 41 H 11.211141 9.483306 12.144317 10.562404 11.853841 42 H 9.180988 8.514001 10.297829 9.706071 10.541659 43 H 2.920385 4.319168 4.255577 5.319335 5.297538 44 H 9.627787 8.152974 10.338856 8.975392 10.043403 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148119 3.397783 47 H 2.146964 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341350 3.261742 0.000000 34 H 9.973397 2.603378 1.780094 0.000000 35 H 8.249916 3.058834 4.249797 4.735874 0.000000 36 H 9.982301 2.499365 4.712261 4.526213 1.776515 37 H 9.042485 2.476772 4.853562 4.871835 1.774489 38 H 8.699076 4.031754 2.587879 3.459651 3.476228 39 H 10.520370 4.305866 4.524068 4.585741 3.527381 40 H 13.934708 4.492641 6.144180 4.649090 6.449368 41 H 12.998064 5.792909 6.597532 6.122845 5.550068 42 H 11.814094 4.889325 3.590350 2.545347 6.820983 43 H 6.631973 5.145994 4.654045 5.368066 5.917957 44 H 11.022304 6.955350 4.763074 5.185874 7.106252 45 H 4.580463 6.837738 5.915721 7.074741 6.688142 46 H 4.597401 5.567254 4.465496 5.991545 3.809942 47 H 2.673270 8.950973 7.705427 9.117858 8.180190 48 H 2.674341 8.044102 6.679004 8.328904 6.072675 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977426 4.811924 0.000000 39 H 3.143803 4.689569 2.417419 0.000000 40 H 4.950453 6.148081 6.050200 4.949954 0.000000 41 H 4.505081 6.273578 4.772282 2.500857 4.298289 42 H 6.392280 7.163628 4.507815 5.346315 4.632106 43 H 6.816171 5.599048 6.648967 8.330253 9.345336 44 H 7.241576 8.324759 3.667312 4.655985 7.096528 45 H 7.994187 6.725707 7.455416 9.302784 11.180649 46 H 5.517975 4.926158 4.358819 5.995193 9.476981 47 H 9.725442 8.521563 8.815304 10.740895 13.282392 48 H 7.835162 7.203292 6.429938 8.063316 11.906443 41 42 43 44 45 41 H 0.000000 42 H 6.217315 0.000000 43 H 10.471575 7.594989 0.000000 44 H 5.780932 4.164694 9.283694 0.000000 45 H 11.649245 9.216825 2.258564 10.095856 0.000000 46 H 8.464601 7.965524 4.788844 7.408650 4.295500 47 H 13.195287 11.108191 4.705747 11.263807 2.454263 48 H 10.506707 10.117341 6.341163 8.950959 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481874 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7314702268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 3.93D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000655 -0.000002230 -0.000001495 2 9 0.000000477 -0.000001694 -0.000000383 3 9 0.000000030 0.000001029 0.000000347 4 8 -0.000000162 0.000001186 0.000000608 5 7 0.000000084 -0.000000786 0.000002174 6 7 0.000000280 0.000000124 -0.000001402 7 7 0.000000070 0.000000293 0.000002693 8 7 -0.000000078 -0.000000747 0.000004273 9 7 -0.000000003 0.000001947 -0.000000608 10 6 -0.000000109 0.000000194 -0.000000214 11 6 -0.000000004 -0.000000272 -0.000001183 12 6 0.000000022 -0.000000963 0.000001205 13 6 0.000000049 0.000000318 0.000000481 14 6 0.000000039 0.000000787 -0.000002043 15 6 0.000000035 -0.000001083 -0.000001200 16 6 -0.000000118 -0.000000690 -0.000000237 17 6 -0.000000324 0.000001405 0.000000430 18 6 0.000000175 -0.000000941 -0.000001257 19 6 0.000000439 -0.000000373 0.000000205 20 6 -0.000000252 0.000001709 0.000000488 21 6 -0.000000083 -0.000001324 0.000003169 22 6 0.000000439 -0.000002107 -0.000001492 23 6 -0.000000549 0.000000687 -0.000000054 24 6 0.000000081 -0.000000259 -0.000001103 25 6 -0.000000325 0.000000062 0.000003797 26 6 0.000000054 -0.000001043 -0.000001121 27 6 -0.000000161 0.000000822 -0.000000591 28 6 0.000000465 -0.000000326 -0.000001094 29 6 -0.000000306 0.000001526 -0.000000766 30 6 -0.000000099 0.000000793 -0.000000741 31 6 -0.000000539 0.000001313 -0.000000459 32 1 0.000000079 -0.000000930 -0.000001531 33 1 0.000000148 -0.000001132 0.000001049 34 1 0.000000355 -0.000001893 0.000000738 35 1 -0.000000191 0.000001509 -0.000001795 36 1 -0.000000100 0.000001164 -0.000002041 37 1 0.000000029 0.000000542 -0.000002944 38 1 -0.000000302 0.000001010 0.000001406 39 1 -0.000000470 0.000002131 0.000000595 40 1 0.000000121 -0.000001118 -0.000000325 41 1 -0.000000512 0.000002584 0.000000671 42 1 0.000000376 -0.000002347 0.000002661 43 1 0.000000509 -0.000002814 -0.000001652 44 1 -0.000000289 0.000000824 0.000004562 45 1 0.000000412 -0.000001798 -0.000001748 46 1 -0.000000259 0.000001383 -0.000000477 47 1 0.000000202 -0.000000861 -0.000001402 48 1 -0.000000393 0.000002386 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004562 RMS 0.000001259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000079 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= -1.32D-10 DEPred=-1.09D-11 R= 1.20D+01 Trust test= 1.20D+01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 -1 0 Eigenvalues --- 0.00073 0.00176 0.00291 0.00360 0.00562 Eigenvalues --- 0.00569 0.00974 0.01240 0.01484 0.01603 Eigenvalues --- 0.01826 0.01934 0.01977 0.02071 0.02084 Eigenvalues --- 0.02135 0.02145 0.02159 0.02177 0.02196 Eigenvalues --- 0.02198 0.02209 0.02211 0.02238 0.02250 Eigenvalues --- 0.02264 0.02273 0.02280 0.02304 0.02461 Eigenvalues --- 0.02518 0.02585 0.02851 0.02904 0.03885 Eigenvalues --- 0.04845 0.04940 0.05508 0.05618 0.05679 Eigenvalues --- 0.05776 0.05845 0.06371 0.06585 0.06827 Eigenvalues --- 0.07472 0.08184 0.08480 0.09365 0.12300 Eigenvalues --- 0.13886 0.14620 0.15854 0.15978 0.16001 Eigenvalues --- 0.16003 0.16006 0.16007 0.16014 0.16029 Eigenvalues --- 0.16062 0.16068 0.16137 0.16932 0.17309 Eigenvalues --- 0.17622 0.18938 0.20259 0.21964 0.22378 Eigenvalues --- 0.22746 0.23108 0.23464 0.23915 0.24145 Eigenvalues --- 0.24414 0.24701 0.24934 0.25015 0.25104 Eigenvalues --- 0.25173 0.25749 0.25859 0.26397 0.27376 Eigenvalues --- 0.28572 0.29154 0.29875 0.30492 0.31978 Eigenvalues --- 0.32553 0.33168 0.34229 0.34446 0.34460 Eigenvalues --- 0.34507 0.34759 0.34877 0.35138 0.35262 Eigenvalues --- 0.35405 0.35420 0.35464 0.35502 0.35552 Eigenvalues --- 0.35620 0.35668 0.35865 0.36023 0.36222 Eigenvalues --- 0.36700 0.41411 0.41886 0.42618 0.42744 Eigenvalues --- 0.43061 0.44512 0.45164 0.45741 0.46467 Eigenvalues --- 0.46756 0.47029 0.47640 0.47772 0.47865 Eigenvalues --- 0.48801 0.48868 0.50284 0.50980 0.52968 Eigenvalues --- 0.53660 0.54473 0.56696 0.57557 0.61780 Eigenvalues --- 0.66183 0.66965 1.26910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-6.13925955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78694 0.21306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 -0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 -0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 -0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93210 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92522 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 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0.00000 1.89180 A36 1.98246 -0.00000 -0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 -0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 -0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 -0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 0.00000 -0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 -0.00000 -0.00000 -0.00000 2.07608 A47 2.20659 -0.00000 0.00000 -0.00000 0.00000 2.20659 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 0.00000 -0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 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0.00000 2.10944 A73 2.07260 -0.00000 -0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 -0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 -0.00000 -0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 -0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 -0.00000 -0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 0.00000 0.00000 -0.00000 0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13333 0.00000 0.00000 0.00000 0.00000 3.13334 D5 -2.80375 0.00000 -0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72374 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0.00000 0.00000 0.00000 0.00464 D25 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 D27 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D30 -0.91556 -0.00000 0.00000 0.00001 0.00001 -0.91555 D31 1.25025 -0.00000 0.00000 0.00001 0.00001 1.25025 D32 -2.98394 -0.00000 0.00000 0.00001 0.00001 -2.98393 D33 -2.98616 0.00000 0.00000 0.00001 0.00001 -2.98615 D34 -0.82035 0.00000 0.00000 0.00001 0.00001 -0.82034 D35 1.22865 0.00000 0.00000 0.00001 0.00001 1.22866 D36 1.18096 0.00000 0.00000 0.00001 0.00001 1.18097 D37 -2.93642 0.00000 0.00000 0.00001 0.00001 -2.93641 D38 -0.88742 0.00000 0.00000 0.00001 0.00001 -0.88741 D39 1.16968 0.00000 0.00000 0.00000 0.00000 1.16969 D40 -0.91474 0.00000 0.00000 0.00000 0.00000 -0.91474 D41 -3.01566 0.00000 0.00000 0.00000 0.00000 -3.01566 D42 -3.06226 0.00000 0.00000 0.00000 0.00000 -3.06226 D43 1.13650 0.00000 0.00000 0.00000 0.00000 1.13650 D44 -0.96442 0.00000 0.00000 0.00000 0.00000 -0.96442 D45 -0.95674 -0.00000 0.00000 0.00000 0.00000 -0.95674 D46 -3.04116 -0.00000 0.00000 0.00000 0.00000 -3.04116 D47 1.14110 -0.00000 0.00000 0.00000 0.00000 1.14110 D48 -3.09024 0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 0.00000 0.00000 0.00000 0.00001 0.05674 D50 1.13268 -0.00000 0.00000 -0.00000 -0.00000 1.13268 D51 -2.00353 -0.00000 0.00000 0.00000 0.00000 -2.00353 D52 -0.97995 0.00000 0.00000 0.00000 0.00000 -0.97995 D53 2.16702 0.00000 0.00000 0.00001 0.00001 2.16703 D54 1.12569 0.00000 0.00000 0.00000 0.00001 1.12570 D55 -0.97618 0.00000 0.00000 0.00000 0.00001 -0.97618 D56 -3.06617 0.00000 0.00000 0.00000 0.00001 -3.06617 D57 -1.06771 0.00000 0.00000 0.00000 0.00000 -1.06771 D58 3.11360 0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02361 0.00000 0.00000 0.00000 0.00000 1.02361 D60 -3.11752 -0.00000 0.00000 0.00000 0.00000 -3.11752 D61 1.06379 -0.00000 0.00000 0.00000 0.00000 1.06379 D62 -1.02620 -0.00000 0.00000 0.00000 0.00000 -1.02620 D63 1.92717 -0.00000 0.00000 0.00002 0.00002 1.92719 D64 -1.24113 -0.00000 0.00000 0.00002 0.00002 -1.24111 D65 -2.17872 0.00000 0.00000 0.00002 0.00002 -2.17870 D66 0.93617 0.00000 0.00000 0.00002 0.00002 0.93619 D67 -0.11113 0.00000 0.00000 0.00002 0.00002 -0.11111 D68 3.00376 0.00000 0.00000 0.00002 0.00002 3.00378 D69 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022 D70 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D71 3.13621 -0.00000 -0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 -0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D74 0.00736 -0.00000 -0.00000 -0.00000 -0.00000 0.00735 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D85 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D86 -3.13558 0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D87 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13901 D88 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D89 -3.04735 -0.00000 -0.00001 -0.00001 -0.00002 -3.04737 D90 0.09482 -0.00000 -0.00001 -0.00001 -0.00002 0.09480 D91 0.09873 -0.00000 -0.00001 -0.00001 -0.00002 0.09871 D92 -3.04228 -0.00000 -0.00001 -0.00001 -0.00002 -3.04230 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D100 3.13818 -0.00000 -0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 -0.00000 0.00000 -0.00000 -3.13667 D102 0.01224 -0.00000 -0.00000 -0.00000 -0.00000 0.01224 D103 0.00435 0.00000 -0.00000 -0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 -0.00000 -0.00000 -0.00000 -3.12993 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14008 0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 -0.00000 0.00000 0.00000 0.00056 D114 -3.13984 -0.00000 -0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.000756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709288 2.571359 2 9 0 -3.564329 -1.101377 1.742724 3 9 0 -7.000660 -1.092411 -1.427731 4 8 0 -0.861642 0.273327 -1.259793 5 7 0 -2.120089 2.033935 0.719861 6 7 0 1.546552 -1.026235 0.237133 7 7 0 -1.816550 2.732714 -0.393796 8 7 0 -3.499007 3.732986 0.722364 9 7 0 8.638067 0.955712 -1.671391 10 6 0 -1.551097 -0.214867 -0.139029 11 6 0 -0.886725 -1.567970 0.262907 12 6 0 -1.421548 0.801588 1.018289 13 6 0 -3.028171 -0.455073 -0.473508 14 6 0 -0.802806 -2.519056 -0.932067 15 6 0 0.476092 -1.389264 0.874506 16 6 0 -3.962143 -0.883083 0.470042 17 6 0 -3.505830 -0.255418 -1.770189 18 6 0 2.646857 -0.972238 1.061826 19 6 0 -5.298109 -1.104220 0.181648 20 6 0 -4.838138 -0.464450 -2.111025 21 6 0 -3.125329 2.640825 1.368300 22 6 0 2.399012 -1.310580 2.369013 23 6 0 -5.713735 -0.885731 -1.123061 24 6 0 3.941204 -0.567679 0.495453 25 6 0 -2.673252 3.739746 -0.348555 26 6 0 5.121314 -0.598894 1.252632 27 6 0 4.005410 -0.137021 -0.837297 28 6 0 6.329452 -0.207865 0.701079 29 6 0 5.208892 0.255649 -1.400057 30 6 0 6.380259 0.223343 -0.632136 31 6 0 7.625027 0.627069 -1.205552 32 1 0 -1.531944 -2.012260 1.027361 33 1 0 -0.362450 1.029540 1.164163 34 1 0 -1.834797 0.404884 1.945658 35 1 0 -0.143715 -2.105459 -1.696717 36 1 0 -1.792614 -2.678748 -1.367357 37 1 0 -0.405892 -3.486464 -0.613711 38 1 0 -1.052404 1.228924 -1.322064 39 1 0 -2.797172 0.066033 -2.525145 40 1 0 -5.986650 -1.434898 0.949978 41 1 0 -5.197090 -0.306511 -3.121707 42 1 0 -3.540211 2.262359 2.292247 43 1 0 3.081811 -1.342856 3.205988 44 1 0 -2.693189 4.502178 -1.115164 45 1 0 5.103089 -0.937986 2.283155 46 1 0 3.093013 -0.114440 -1.422608 47 1 0 7.237080 -0.236618 1.294430 48 1 0 5.248633 0.588964 -2.431683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432246 0.000000 3 F 8.740789 4.675493 0.000000 4 O 4.603978 4.267252 6.291343 0.000000 5 N 5.065635 3.600313 6.181114 2.932995 0.000000 6 N 2.560129 5.328561 8.708099 3.119142 4.800200 7 N 5.924183 4.724373 6.524998 2.776757 1.349319 8 N 7.146100 4.941302 6.337897 4.780573 2.188195 9 N 9.347201 12.836910 15.774155 9.533076 11.073327 10 C 3.855038 2.894822 5.668207 1.403493 2.473571 11 C 2.831675 3.094693 6.361180 2.389481 3.834542 12 C 3.663285 2.955942 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915609 4.097601 6.379216 2.812164 5.019345 15 C 1.747908 4.142666 7.828808 3.018108 4.299111 16 C 5.222579 1.351158 3.588585 3.733996 3.458984 17 C 6.249030 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249730 9.964282 4.387586 5.646041 19 C 6.528525 2.333015 2.342845 4.863911 4.498611 20 C 7.393881 4.108485 2.353237 4.132970 4.652272 21 C 5.946992 3.786421 6.064077 4.199547 1.341379 22 C 1.711330 5.999786 10.139857 5.129216 5.858989 23 C 7.487968 3.588757 1.338551 4.990483 4.983483 24 C 3.976784 7.627158 11.121977 5.182230 6.599850 25 C 7.065185 5.348265 6.575776 4.016011 2.087414 26 C 4.701655 8.713958 12.424579 6.547428 7.723571 27 C 4.970653 8.055273 11.063226 4.902559 6.682778 28 C 6.075740 9.988508 13.527976 7.469163 8.741897 29 C 6.288124 9.417430 12.283778 6.072180 7.833921 30 C 6.762371 10.309688 13.468971 7.269221 8.795570 31 C 8.187135 11.699638 14.728092 8.494211 10.032635 32 H 2.769452 2.339239 6.064689 3.302164 4.100263 33 H 3.273001 3.889418 7.435485 2.587782 2.072561 34 H 3.395222 2.302452 6.348842 3.352500 2.058586 35 H 4.378015 4.953638 6.936592 2.522884 5.184639 36 H 4.785770 3.911480 5.444617 3.097261 5.164600 37 H 3.825240 4.606208 7.062938 3.842025 5.932258 38 H 5.199051 4.597063 6.386040 0.976439 2.440789 39 H 6.456635 4.490666 4.496179 2.321716 3.855015 40 H 6.931656 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192341 2.596162 4.753846 5.450071 42 H 5.850908 3.408413 6.088302 4.873189 2.131038 43 H 2.446997 6.809598 11.099112 6.173011 6.681564 44 H 8.000532 6.350294 7.067633 4.610711 3.128576 45 H 4.433104 8.685787 12.660777 7.042569 7.965582 46 H 4.898828 7.437309 10.140941 3.976954 6.031759 47 H 6.776345 10.845239 14.520874 8.507256 9.645836 48 H 7.111679 9.897031 12.404843 6.229639 8.143600 6 7 8 9 10 6 N 0.000000 7 N 5.083131 0.000000 8 N 6.952935 2.253224 0.000000 9 N 7.606586 10.681245 12.678796 0.000000 10 C 3.224167 2.970455 4.485743 10.370027 0.000000 11 C 2.492987 4.448788 5.927499 10.041521 1.560074 12 C 3.572220 2.424718 3.605066 10.414124 1.545752 13 C 4.664690 3.411211 4.380825 11.812127 1.533402 14 C 3.019110 5.375732 7.006758 10.087155 2.549144 15 C 1.297660 4.884209 6.485522 8.865571 2.552638 16 C 5.515475 4.292292 4.646101 12.912483 2.575000 17 C 5.490907 3.698250 4.703215 12.204541 2.546233 18 C 1.376119 5.980594 7.747645 6.861637 4.431533 19 C 6.845330 5.212912 5.189191 14.208943 3.864437 20 C 6.825959 4.722364 5.238304 13.557959 3.841314 21 C 6.045936 2.196891 1.322757 12.266084 3.592384 22 C 2.313537 6.461602 7.933198 7.770892 4.805645 23 C 7.387939 5.367776 5.444553 14.479841 4.329657 24 C 2.451807 6.695901 8.596740 5.392259 5.540074 25 C 6.392523 1.322913 1.352326 11.723765 4.116077 26 C 3.740692 7.870470 9.662106 4.830556 6.826805 27 C 2.826850 6.505943 8.586371 4.832318 5.600751 28 C 4.874536 8.729439 10.589115 3.508878 7.925206 29 C 4.211454 7.516997 9.613743 3.510406 6.892680 30 C 5.067721 8.575630 10.571290 2.591161 7.958744 31 C 6.462399 9.707526 11.709300 1.162439 9.276183 32 H 3.327739 4.961397 6.080313 10.932577 2.142768 33 H 2.954638 2.728085 4.164348 9.436902 2.158644 34 H 4.049776 3.300329 3.916926 11.093572 2.193285 35 H 2.785947 5.282413 7.155234 9.300060 2.825147 36 H 4.056503 5.498391 6.956223 11.049925 2.763662 37 H 3.254028 6.380947 7.966989 10.131377 3.498595 38 H 3.777752 1.925353 4.054118 9.700614 1.932044 39 H 5.262239 3.551824 4.948275 11.501527 2.706502 40 H 7.577882 6.046855 5.739965 15.048885 4.727424 41 H 7.568125 5.301550 5.829057 13.968114 4.711478 42 H 6.396367 3.225999 2.151505 12.873547 4.000541 43 H 3.357286 7.318652 8.674084 7.742366 5.824547 44 H 7.097004 2.102349 2.148839 11.886302 4.950527 45 H 4.104016 8.277772 9.912119 5.632104 7.118151 46 H 2.444923 5.767889 7.928323 5.652853 4.819276 47 H 5.841531 9.676532 11.460741 3.490059 8.904344 48 H 4.841161 7.659338 9.816012 3.492966 7.220716 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523219 2.527032 0.000000 14 C 1.529565 3.900437 3.069618 0.000000 15 C 1.504414 2.901989 3.869071 2.485099 0.000000 16 C 3.157558 3.097308 1.394913 3.824099 4.485281 17 C 3.565947 3.638283 1.396210 3.623926 4.912812 18 C 3.671426 4.438498 5.901750 4.274158 2.218382 19 C 4.436436 4.399977 2.450150 4.842506 5.822602 20 C 4.739934 4.802973 2.440806 4.679236 6.165202 21 C 4.893587 2.531436 3.603648 6.108205 5.427309 22 C 3.911266 4.569725 6.185962 4.754911 2.436670 23 C 5.068173 5.084810 2.796362 5.178943 6.523632 24 C 4.935946 5.559438 7.037311 5.324595 3.581297 25 C 5.633596 3.473874 4.211661 6.558327 6.141741 26 C 6.165647 6.695170 8.331527 6.599630 4.727129 27 C 5.214504 5.811717 7.050160 5.366750 4.117580 28 C 7.356296 7.822890 9.434292 7.673192 5.973911 29 C 6.576290 7.078783 8.319425 6.637658 5.502615 30 C 7.537836 7.995402 9.434191 7.694617 6.303147 31 C 8.912042 9.317533 10.733012 9.000069 7.713592 32 H 1.094573 2.816027 2.629854 2.151242 2.108008 33 H 2.798962 1.093128 3.462963 4.144952 2.576367 34 H 2.760913 1.090029 2.831260 4.230335 3.115532 35 H 2.163581 4.177922 3.541200 1.090941 2.740125 36 H 2.170765 4.235769 2.696349 1.093023 3.440312 37 H 2.163395 4.699188 4.010653 1.093056 2.718627 38 H 3.219036 2.407516 2.731217 3.776473 3.743812 39 H 3.754065 3.871602 2.129349 3.632915 4.938600 40 H 5.147718 5.083965 3.426217 5.620474 6.463343 41 H 5.623711 5.711582 3.426257 5.385128 7.023323 42 H 5.082384 2.871508 3.911013 6.383692 5.610261 43 H 4.945875 5.446550 7.187400 5.796309 3.496817 44 H 6.481441 4.456799 5.009818 7.273568 6.979414 45 H 6.352650 6.869999 8.599406 6.907752 4.857679 46 H 4.559827 5.213285 6.203685 4.604368 3.708124 47 H 8.296551 8.725019 10.418671 8.649080 6.871382 48 H 7.039588 7.512577 8.569127 6.966243 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636041 6.810998 0.000000 19 C 1.384513 2.782517 7.994661 0.000000 20 C 2.757631 1.391011 8.145550 2.424299 0.000000 21 C 3.731628 4.287554 6.816618 4.489373 4.968113 22 C 6.652303 7.287902 1.372822 8.004549 8.553538 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909679 7.790311 1.469619 9.260197 9.158670 25 C 4.868459 4.321523 7.245379 5.534889 5.046613 26 C 9.121535 9.147843 2.509727 10.486502 10.512990 27 C 8.108492 7.569876 2.479903 9.408994 8.940802 28 C 10.316309 10.141114 3.778348 11.673621 11.519064 29 C 9.428779 8.737537 3.759335 10.712054 10.097863 30 C 10.459649 9.962887 4.270505 11.781720 11.336340 31 C 11.804689 11.180052 5.699207 13.112174 12.543595 32 H 2.737063 3.848247 4.306415 3.965320 4.814156 33 H 4.134940 4.488026 3.615731 5.466168 5.743749 34 H 2.891696 4.127453 4.771042 4.169371 5.121765 35 H 4.557350 3.838211 4.084243 5.576603 4.990207 36 H 3.362634 2.994981 5.340600 4.143314 3.838147 37 H 4.538616 4.624577 4.295117 5.499224 5.569500 38 H 4.017312 2.902306 4.920627 5.072545 4.221582 39 H 3.350989 1.084197 6.601652 3.866640 2.149058 40 H 2.152548 3.865870 8.646618 1.083406 3.410364 41 H 3.841639 2.165542 8.914743 3.399808 1.084098 42 H 3.659544 4.779516 7.089172 4.344961 5.339373 43 H 7.570606 8.327177 2.219003 8.912162 9.579552 44 H 5.755359 4.870745 7.951390 6.316568 5.500904 45 H 9.244935 9.539863 2.743337 10.612675 10.879387 46 H 7.344941 6.609494 2.665949 8.600245 7.968663 47 H 11.248117 11.171497 4.654610 12.614356 12.548304 48 H 9.768589 8.819930 4.627223 10.996823 10.146697 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034215 8.842609 0.000000 24 C 7.809753 2.537811 9.794824 0.000000 25 C 2.087964 7.656293 5.589224 7.938343 0.000000 26 C 8.860941 3.027166 11.096147 1.402481 9.063269 27 C 7.964203 3.773351 9.752128 1.402074 7.737746 28 C 9.897126 4.409801 12.199399 2.423938 9.886053 29 C 9.100116 4.955239 10.985593 2.424430 8.681750 30 C 10.010104 5.216334 12.154659 2.801100 9.716562 31 C 11.236106 6.621422 13.424527 4.229821 10.792485 32 H 4.930143 4.212457 4.835365 5.685516 6.023396 33 H 3.204904 3.814905 6.126656 4.638935 3.869540 34 H 2.645420 4.587721 5.111642 6.034166 4.133731 35 H 6.388392 4.860808 5.730788 4.884357 6.510185 36 H 6.128442 5.779452 4.318539 6.387749 6.558242 37 H 6.990520 4.636657 5.932660 5.352270 7.578215 38 H 3.678116 5.655564 5.122437 5.609570 3.143102 39 H 4.679333 7.269674 3.373134 7.411566 4.271892 40 H 4.997366 8.505788 2.161842 9.976018 6.280266 41 H 5.756661 9.426395 2.144062 9.831606 5.516550 42 H 1.081221 6.931534 5.128256 8.198119 3.147717 43 H 7.601013 1.080640 9.813830 2.947279 8.460991 44 H 3.133525 8.476919 6.176837 8.503688 1.081383 45 H 9.019518 2.730977 11.340578 2.164020 9.448733 46 H 7.351764 4.035936 8.845531 2.145650 7.018415 47 H 10.754751 5.070999 13.190497 3.407457 10.803960 48 H 9.421955 5.897058 11.138255 3.408126 8.776281 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136429 8.072413 7.514961 8.387777 33 H 5.721126 4.944179 6.821083 6.181746 7.024298 34 H 7.062247 6.492035 8.281268 7.799335 8.611917 35 H 6.220042 4.672107 7.159063 5.857750 7.008487 36 H 7.680659 6.352827 8.737943 7.591629 8.703937 37 H 6.509324 5.543315 7.605441 6.793198 7.734006 38 H 6.934319 5.261396 7.787764 6.336969 7.532044 39 H 8.798644 7.011789 9.683946 8.086954 9.371951 40 H 11.143489 10.233283 12.379577 11.563770 12.577491 41 H 11.211146 9.483315 12.144324 10.562413 11.853849 42 H 9.180936 8.513957 10.297771 9.706019 10.541600 43 H 2.920385 4.319169 4.255579 5.319337 5.297540 44 H 9.627765 8.152951 10.338824 8.975358 10.043366 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158092 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341301 3.261745 0.000000 34 H 9.973352 2.603377 1.780094 0.000000 35 H 8.249927 3.058834 4.249788 4.735871 0.000000 36 H 9.982312 2.499366 4.712257 4.526216 1.776515 37 H 9.042515 2.476770 4.853557 4.871830 1.774490 38 H 8.699058 4.031752 2.587879 3.459651 3.476232 39 H 10.520376 4.305856 4.524070 4.585746 3.527393 40 H 13.934696 4.492631 6.144181 4.649093 6.449382 41 H 12.998073 5.792895 6.597535 6.122850 5.550082 42 H 11.814030 4.889319 3.590346 2.545344 6.820986 43 H 6.631975 5.145994 4.654057 5.368059 5.917947 44 H 11.022260 6.955343 4.763076 5.185874 7.106257 45 H 4.580463 6.837744 5.915692 7.074706 6.688148 46 H 4.597401 5.567252 4.465456 5.991512 3.809947 47 H 2.673269 8.950978 7.705386 9.117816 8.180200 48 H 2.674341 8.044101 6.678957 8.328864 6.072685 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811925 0.000000 39 H 3.143792 4.689566 2.417423 0.000000 40 H 4.950469 6.148081 6.050198 4.949954 0.000000 41 H 4.505076 6.273573 4.772284 2.500857 4.298288 42 H 6.392287 7.163625 4.507817 5.346328 4.632112 43 H 6.816165 5.599038 6.648988 8.330263 9.345321 44 H 7.241570 8.324757 3.667312 4.655990 7.096518 45 H 7.994198 6.725730 7.455414 9.302791 11.180635 46 H 5.517977 4.926174 4.358809 5.995201 9.476974 47 H 9.725455 8.521591 8.815294 10.740901 13.282378 48 H 7.835169 7.203317 6.429920 8.063322 11.906436 41 42 43 44 45 41 H 0.000000 42 H 6.217334 0.000000 43 H 10.471577 7.594977 0.000000 44 H 5.780937 4.164695 9.283717 0.000000 45 H 11.649248 9.216775 2.258563 10.095836 0.000000 46 H 8.464611 7.965487 4.788845 7.408631 4.295500 47 H 13.195292 11.108129 4.705749 11.263773 2.454264 48 H 10.506718 10.117289 6.341166 8.950922 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322633155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2789 2540. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000395 -0.000002336 -0.000001690 2 9 0.000000247 -0.000001783 -0.000000292 3 9 -0.000000238 0.000000957 0.000000215 4 8 -0.000000169 0.000000997 0.000000392 5 7 0.000000097 -0.000000763 0.000002294 6 7 -0.000000051 -0.000000335 -0.000001070 7 7 -0.000000218 0.000000201 0.000002989 8 7 -0.000000127 -0.000000758 0.000003975 9 7 -0.000000438 0.000001823 -0.000000404 10 6 0.000000003 -0.000000016 0.000000323 11 6 0.000000170 -0.000000352 -0.000001116 12 6 0.000000199 -0.000000978 0.000001054 13 6 -0.000000110 0.000000287 -0.000000058 14 6 -0.000000062 0.000000768 -0.000002112 15 6 0.000000255 -0.000000654 -0.000001193 16 6 0.000000105 -0.000000582 -0.000000000 17 6 -0.000000252 0.000001443 0.000000455 18 6 0.000000219 -0.000000854 -0.000001271 19 6 0.000000053 -0.000000433 -0.000000028 20 6 -0.000000372 0.000001696 0.000000459 21 6 0.000000216 -0.000001465 0.000002831 22 6 0.000000438 -0.000002041 -0.000001440 23 6 -0.000000043 0.000000812 0.000000241 24 6 0.000000136 -0.000000288 -0.000001062 25 6 -0.000000229 0.000000232 0.000004010 26 6 0.000000332 -0.000000921 -0.000001307 27 6 -0.000000134 0.000000975 -0.000000870 28 6 -0.000000006 -0.000000477 -0.000000971 29 6 -0.000000367 0.000001441 -0.000000550 30 6 -0.000000184 0.000000827 -0.000000756 31 6 0.000000041 0.000001459 -0.000000801 32 1 0.000000365 -0.000001010 -0.000001515 33 1 0.000000117 -0.000001086 0.000001088 34 1 0.000000298 -0.000001817 0.000000724 35 1 -0.000000191 0.000001510 -0.000001821 36 1 -0.000000096 0.000001152 -0.000002035 37 1 0.000000030 0.000000541 -0.000003038 38 1 -0.000000309 0.000001211 0.000001319 39 1 -0.000000400 0.000002169 0.000000606 40 1 0.000000236 -0.000001146 -0.000000197 41 1 -0.000000512 0.000002602 0.000000641 42 1 0.000000248 -0.000002179 0.000002721 43 1 0.000000644 -0.000002776 -0.000001621 44 1 -0.000000392 0.000000903 0.000004617 45 1 0.000000420 -0.000001886 -0.000001582 46 1 -0.000000189 0.000001412 -0.000000542 47 1 0.000000261 -0.000000901 -0.000001294 48 1 -0.000000436 0.000002422 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004617 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000050 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 84 DE= 1.51D-10 DEPred=-1.00D-11 R=-1.51D+01 Trust test=-1.51D+01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 -1 0 Eigenvalues --- 0.00081 0.00122 0.00289 0.00369 0.00534 Eigenvalues --- 0.00581 0.00972 0.01234 0.01486 0.01605 Eigenvalues --- 0.01826 0.01932 0.01971 0.02071 0.02083 Eigenvalues --- 0.02136 0.02145 0.02154 0.02175 0.02196 Eigenvalues --- 0.02196 0.02209 0.02211 0.02237 0.02249 Eigenvalues --- 0.02261 0.02272 0.02279 0.02306 0.02465 Eigenvalues --- 0.02518 0.02580 0.02861 0.02917 0.03869 Eigenvalues --- 0.04854 0.04939 0.05511 0.05619 0.05687 Eigenvalues --- 0.05760 0.05846 0.06384 0.06610 0.06825 Eigenvalues --- 0.07460 0.08131 0.08487 0.09350 0.12317 Eigenvalues --- 0.14066 0.14638 0.15873 0.15979 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16014 0.16029 Eigenvalues --- 0.16058 0.16082 0.16120 0.16961 0.17378 Eigenvalues --- 0.17611 0.18909 0.20157 0.21970 0.22391 Eigenvalues --- 0.22762 0.23185 0.23516 0.23879 0.24170 Eigenvalues --- 0.24517 0.24748 0.24968 0.25018 0.25091 Eigenvalues --- 0.25295 0.25760 0.25861 0.26482 0.27419 Eigenvalues --- 0.28691 0.29172 0.29887 0.30711 0.31916 Eigenvalues --- 0.32415 0.33123 0.34364 0.34456 0.34480 Eigenvalues --- 0.34560 0.34780 0.34860 0.35171 0.35292 Eigenvalues --- 0.35405 0.35421 0.35481 0.35505 0.35555 Eigenvalues --- 0.35627 0.35683 0.35863 0.36037 0.36219 Eigenvalues --- 0.37060 0.41407 0.42013 0.42574 0.43015 Eigenvalues --- 0.43032 0.44858 0.45564 0.45825 0.46484 Eigenvalues --- 0.46799 0.47320 0.47650 0.47764 0.48038 Eigenvalues --- 0.48852 0.49095 0.50440 0.50973 0.52815 Eigenvalues --- 0.53655 0.54600 0.56562 0.57661 0.61791 Eigenvalues --- 0.65928 0.67089 1.26750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.02430253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.09385284D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91960 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87369 A21 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10992 A38 2.19054 -0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04261 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2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 -0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 -0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 0.00000 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-0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.128844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747129 -1.709161 2.571393 2 9 0 -3.564355 -1.101425 1.742700 3 9 0 -7.000624 -1.092459 -1.427822 4 8 0 -0.861635 0.273387 -1.259740 5 7 0 -2.120156 2.033939 0.719914 6 7 0 1.546570 -1.026222 0.237137 7 7 0 -1.816598 2.732748 -0.393720 8 7 0 -3.499124 3.732950 0.722399 9 7 0 8.638114 0.955547 -1.671466 10 6 0 -1.551103 -0.214838 -0.138998 11 6 0 -0.886710 -1.567936 0.262926 12 6 0 -1.421595 0.801603 1.018338 13 6 0 -3.028165 -0.455065 -0.473508 14 6 0 -0.802778 -2.519008 -0.932058 15 6 0 0.476105 -1.389211 0.874524 16 6 0 -3.962148 -0.883112 0.470015 17 6 0 -3.505803 -0.255391 -1.770195 18 6 0 2.646873 -0.972194 1.061831 19 6 0 -5.298104 -1.104269 0.181590 20 6 0 -4.838102 -0.464441 -2.111060 21 6 0 -3.125438 2.640787 1.368327 22 6 0 2.399021 -1.310472 2.369033 23 6 0 -5.713709 -0.885760 -1.123122 24 6 0 3.941225 -0.567676 0.495441 25 6 0 -2.673330 3.739756 -0.348490 26 6 0 5.121335 -0.598882 1.252621 27 6 0 4.005438 -0.137072 -0.837326 28 6 0 6.329479 -0.207895 0.701052 29 6 0 5.208927 0.255555 -1.400102 30 6 0 6.380294 0.223259 -0.632179 31 6 0 7.625068 0.626940 -1.205613 32 1 0 -1.531920 -2.012244 1.027378 33 1 0 -0.362505 1.029576 1.164236 34 1 0 -1.834853 0.404879 1.945695 35 1 0 -0.143705 -2.105388 -1.696710 36 1 0 -1.792586 -2.678721 -1.367339 37 1 0 -0.405835 -3.486409 -0.613715 38 1 0 -1.052412 1.228981 -1.322000 39 1 0 -2.797138 0.066089 -2.525131 40 1 0 -5.986651 -1.434977 0.949902 41 1 0 -5.197037 -0.306487 -3.121745 42 1 0 -3.540342 2.262293 2.292252 43 1 0 3.081818 -1.342713 3.206011 44 1 0 -2.693262 4.502203 -1.115083 45 1 0 5.103105 -0.937934 2.283157 46 1 0 3.093042 -0.114499 -1.422639 47 1 0 7.237107 -0.236642 1.294405 48 1 0 5.248673 0.588828 -2.431741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432264 0.000000 3 F 8.740807 4.675494 0.000000 4 O 4.603933 4.267253 6.291341 0.000000 5 N 5.065580 3.600321 6.181109 2.932993 0.000000 6 N 2.560129 5.328595 8.708100 3.119146 4.800264 7 N 5.924116 4.724386 6.525006 2.776761 1.349319 8 N 7.146049 4.941300 6.337865 4.780565 2.188195 9 N 9.347201 12.836974 15.774151 9.533105 11.073481 10 C 3.855008 2.894824 5.668207 1.403493 2.473570 11 C 2.831677 3.094696 6.361183 2.389479 3.834544 12 C 3.663233 2.955949 6.379400 2.404622 1.447652 13 C 5.009693 2.369992 4.134902 2.417159 2.905836 14 C 3.915639 4.097582 6.379194 2.812171 5.019345 15 C 1.747909 4.142688 7.828814 3.018089 4.299120 16 C 5.222589 1.351158 3.588586 3.733995 3.458984 17 C 6.249021 3.613812 3.609941 2.744412 3.655365 18 C 2.535927 6.249770 9.964288 4.387572 5.646087 19 C 6.528544 2.333015 2.342845 4.863910 4.498611 20 C 7.393882 4.108485 2.353237 4.132968 4.652262 21 C 5.946948 3.786417 6.064046 4.199539 1.341379 22 C 1.711330 5.999820 10.139870 5.129179 5.858979 23 C 7.487980 3.588756 1.338551 4.990481 4.983477 24 C 3.976784 7.627206 11.121978 5.182231 6.599934 25 C 7.065122 5.348273 6.575769 4.016009 2.087414 26 C 4.701654 8.714007 12.424584 6.547422 7.723646 27 C 4.970655 8.055326 11.063221 4.902582 6.682903 28 C 6.075740 9.988562 13.527979 7.469167 8.741997 29 C 6.288126 9.417487 12.283772 6.072210 7.834065 30 C 6.762372 10.309746 13.468969 7.269242 8.795701 31 C 8.187136 11.699700 14.728089 8.494237 10.032781 32 H 2.769459 2.339245 6.064712 3.302165 4.100262 33 H 3.272928 3.889425 7.435484 2.587781 2.072560 34 H 3.395187 2.302462 6.348844 3.352500 2.058586 35 H 4.378046 4.953618 6.936545 2.522882 5.184636 36 H 4.785792 3.911442 5.444589 3.097288 5.164601 37 H 3.825290 4.606201 7.062932 3.842026 5.932260 38 H 5.198994 4.597068 6.386040 0.976439 2.440788 39 H 6.456616 4.490667 4.496178 2.321714 3.855003 40 H 6.931681 2.570468 2.607495 5.836678 5.199621 41 H 8.349397 5.192341 2.596161 4.753844 5.450059 42 H 5.850878 3.408398 6.088256 4.873178 2.131038 43 H 2.446998 6.809633 11.099129 6.172968 6.681541 44 H 8.000465 6.350305 7.067632 4.610712 3.128576 45 H 4.433102 8.685832 12.660786 7.042552 7.965629 46 H 4.898831 7.437360 10.140934 3.976992 6.031895 47 H 6.776343 10.845293 14.520879 8.507256 9.645929 48 H 7.111681 9.897089 12.404832 6.229683 8.143765 6 7 8 9 10 6 N 0.000000 7 N 5.083182 0.000000 8 N 6.953001 2.253224 0.000000 9 N 7.606587 10.681390 12.679003 0.000000 10 C 3.224189 2.970460 4.485735 10.370073 0.000000 11 C 2.492984 4.448793 5.927496 10.041520 1.560075 12 C 3.572285 2.424718 3.605067 10.414245 1.545752 13 C 4.664701 3.411219 4.380807 11.812155 1.533401 14 C 3.019083 5.375740 7.006746 10.087106 2.549144 15 C 1.297659 4.884207 6.485532 8.865571 2.552636 16 C 5.515495 4.292303 4.646086 12.912521 2.574999 17 C 5.490905 3.698253 4.703183 12.204542 2.546233 18 C 1.376120 5.980618 7.747701 6.861637 4.431543 19 C 6.845344 5.212922 5.189170 14.208970 3.864437 20 C 6.825954 4.722367 5.238267 13.557950 3.841314 21 C 6.046007 2.196891 1.322757 12.266276 3.592374 22 C 2.313537 6.461569 7.933198 7.770892 4.805633 23 C 7.387941 5.367783 5.444521 14.479845 4.329656 24 C 2.451807 6.695965 8.596842 5.392259 5.540097 25 C 6.392578 1.322913 1.352326 11.723943 4.116077 26 C 3.740691 7.870522 9.662206 4.830556 6.826823 27 C 2.826852 6.506056 8.586517 4.832317 5.600791 28 C 4.874536 8.729518 10.589248 3.508879 7.925233 29 C 4.211456 7.517134 9.613919 3.510406 6.892725 30 C 5.067721 8.575747 10.571458 2.591161 7.958782 31 C 6.462400 9.707660 11.709491 1.162439 9.276227 32 H 3.327735 4.961402 6.080309 10.932572 2.142771 33 H 2.954722 2.728078 4.164353 9.437045 2.158645 34 H 4.049845 3.300329 3.916926 11.093698 2.193287 35 H 2.785928 5.282415 7.155216 9.300017 2.825140 36 H 4.056484 5.498410 6.956207 11.049882 2.763668 37 H 3.253975 6.380953 7.966981 10.131280 3.498596 38 H 3.777771 1.925357 4.054113 9.700680 1.932046 39 H 5.262229 3.551822 4.948242 11.501516 2.706502 40 H 7.577898 6.046866 5.739949 15.048918 4.727423 41 H 7.568114 5.301551 5.829014 13.968087 4.711477 42 H 6.396444 3.225998 2.151504 12.873750 4.000528 43 H 3.357286 7.318601 8.674069 7.742365 5.824529 44 H 7.097052 2.102350 2.148838 11.886480 4.950530 45 H 4.104014 8.277794 9.912188 5.632105 7.118159 46 H 2.444928 5.768021 7.928475 5.652852 4.819325 47 H 5.841529 9.676602 11.460869 3.490061 8.904367 48 H 4.841164 7.659503 9.816214 3.492966 7.220769 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523221 2.527032 0.000000 14 C 1.529565 3.900440 3.069605 0.000000 15 C 1.504413 2.902002 3.869073 2.485099 0.000000 16 C 3.157560 3.097310 1.394913 3.824079 4.485293 17 C 3.565950 3.638279 1.396211 3.623918 4.912808 18 C 3.671426 4.438544 5.901758 4.274145 2.218382 19 C 4.436439 4.399979 2.450151 4.842484 5.822614 20 C 4.739937 4.802969 2.440805 4.679223 6.165201 21 C 4.893584 2.531437 3.603626 6.108192 5.427324 22 C 3.911266 4.569720 6.185961 4.754921 2.436670 23 C 5.068176 5.084809 2.796362 5.178923 6.523637 24 C 4.935944 5.559513 7.037325 5.324567 3.581296 25 C 5.633598 3.473874 4.211658 6.558325 6.141743 26 C 6.165644 6.695235 8.331540 6.599607 4.727128 27 C 5.214503 5.811823 7.050182 5.366706 4.117581 28 C 7.356294 7.822973 9.434310 7.673160 5.973909 29 C 6.576289 7.078901 8.319450 6.637609 5.502616 30 C 7.537834 7.995509 9.434215 7.694574 6.303147 31 C 8.912040 9.317649 10.733038 9.000023 7.713593 32 H 1.094573 2.816023 2.629869 2.151243 2.108008 33 H 2.798967 1.093128 3.462963 4.144965 2.576380 34 H 2.760921 1.090029 2.831262 4.230337 3.115557 35 H 2.163582 4.177928 3.541172 1.090941 2.740131 36 H 2.170765 4.235770 2.696338 1.093022 3.440312 37 H 2.163395 4.699192 4.010650 1.093055 2.718623 38 H 3.219036 2.407516 2.731218 3.776479 3.743797 39 H 3.754068 3.871598 2.129350 3.632916 4.938590 40 H 5.147719 5.083966 3.426217 5.620448 6.463358 41 H 5.623715 5.711578 3.426257 5.385118 7.023318 42 H 5.082379 2.871509 3.910983 6.383672 5.610284 43 H 4.945876 5.446533 7.187397 5.796324 3.496818 44 H 6.481444 4.456800 5.009819 7.273570 6.979411 45 H 6.352647 6.870041 8.599414 6.907738 4.857677 46 H 4.559829 5.213402 6.203710 4.604318 3.708128 47 H 8.296547 8.725095 10.418687 8.649051 6.871380 48 H 7.039587 7.512709 8.569156 6.966186 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636063 6.810991 0.000000 19 C 1.384513 2.782517 7.994680 0.000000 20 C 2.757630 1.391010 8.145544 2.424299 0.000000 21 C 3.731610 4.287523 6.816681 4.489350 4.968077 22 C 6.652320 7.287890 1.372822 8.004570 8.553533 23 C 2.367711 2.385564 8.641806 1.386632 1.385720 24 C 7.909706 7.790306 1.469619 9.260218 9.158662 25 C 4.868460 4.321511 7.245414 5.534889 5.046599 26 C 9.121563 9.147836 2.509726 10.486525 10.512982 27 C 8.108523 7.569874 2.479904 9.409014 8.940792 28 C 10.316341 10.141109 3.778347 11.673646 11.519056 29 C 9.428813 8.737537 3.759335 10.712076 10.097853 30 C 10.459684 9.962886 4.270505 11.781745 11.336332 31 C 11.804726 11.180052 5.699207 13.112200 12.543586 32 H 2.737079 3.848267 4.306414 3.965339 4.814179 33 H 4.134942 4.488023 3.615788 5.466171 5.743745 34 H 2.891701 4.127453 4.771102 4.169376 5.121765 35 H 4.557319 3.838175 4.084238 5.576565 4.990165 36 H 3.362600 2.994985 5.340589 4.143276 3.838141 37 H 4.538610 4.624578 4.295085 5.499217 5.569499 38 H 4.017314 2.902304 4.920623 5.072547 4.221580 39 H 3.350989 1.084197 6.601634 3.866640 2.149058 40 H 2.152548 3.865871 8.646643 1.083406 3.410365 41 H 3.841639 2.165542 8.914729 3.399808 1.084098 42 H 3.659513 4.779477 7.089250 4.344923 5.339326 43 H 7.570625 8.327163 2.219003 8.912186 9.579547 44 H 5.755365 4.870739 7.951415 6.316573 5.500896 45 H 9.244960 9.539854 2.743335 10.612699 10.879380 46 H 7.344972 6.609494 2.665952 8.600263 7.968652 47 H 11.248148 11.171492 4.654608 12.614382 12.548296 48 H 9.768624 8.819932 4.627224 10.996844 10.146686 21 22 23 24 25 21 C 0.000000 22 C 6.865384 0.000000 23 C 5.034183 8.842618 0.000000 24 C 7.809859 2.537811 9.794829 0.000000 25 C 2.087964 7.656269 5.589217 7.938421 0.000000 26 C 8.861044 3.027165 11.096153 1.402481 9.063339 27 C 7.964346 3.773352 9.752129 1.402074 7.737874 28 C 9.897258 4.409801 12.199405 2.423938 9.886155 29 C 9.100284 4.955239 10.985594 2.424430 8.681907 30 C 10.010265 5.216334 12.154663 2.801100 9.716703 31 C 11.236286 6.621422 13.424531 4.229822 10.792649 32 H 4.930136 4.212459 4.835387 5.685512 6.023398 33 H 3.204911 3.814890 6.126655 4.639029 3.869538 34 H 2.645420 4.587737 5.111644 6.034251 4.133730 35 H 6.388377 4.860824 5.730745 4.884336 6.510176 36 H 6.128421 5.779459 4.318514 6.387727 6.558248 37 H 6.990512 4.636669 5.932655 5.352211 7.578214 38 H 3.678110 5.655523 5.122437 5.609589 3.143101 39 H 4.679302 7.269650 3.373134 7.411548 4.271875 40 H 4.997347 8.505817 2.161843 9.976045 6.280269 41 H 5.756622 9.426385 2.144062 9.831587 5.516532 42 H 1.081221 6.931564 5.128209 8.198238 3.147717 43 H 7.601011 1.080641 9.813841 2.947279 8.460950 44 H 3.133524 8.476886 6.176836 8.503757 1.081383 45 H 9.019594 2.730976 11.340587 2.164020 9.448771 46 H 7.351911 4.035938 8.845531 2.145651 7.018555 47 H 10.754878 5.070997 13.190505 3.407457 10.804054 48 H 9.422144 5.897058 11.138254 3.408126 8.776469 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410781 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451708 2.452242 1.428722 32 H 6.805448 6.136426 8.072407 7.514957 8.387772 33 H 5.721205 4.944314 6.821182 6.181892 7.024428 34 H 7.062325 6.492143 8.281362 7.799455 8.612030 35 H 6.220029 4.672066 7.159041 5.857704 7.008451 36 H 7.680639 6.352793 8.737916 7.591589 8.703902 37 H 6.509273 5.543229 7.605375 6.793103 7.733920 38 H 6.934328 5.261451 7.787790 6.337036 7.532095 39 H 8.798625 7.011776 9.683928 8.086944 9.371938 40 H 11.143520 10.233308 12.379609 11.563796 12.577522 41 H 11.211127 9.483292 12.144303 10.562388 11.853825 42 H 9.181057 8.514107 10.297919 9.706193 10.541773 43 H 2.920385 4.319169 4.255577 5.319336 5.297539 44 H 9.627825 8.153074 10.338918 8.975514 10.043504 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148119 3.397783 47 H 2.146964 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156996 31 32 33 34 35 31 C 0.000000 32 H 9.787848 0.000000 33 H 8.341440 3.261737 0.000000 34 H 9.973473 2.603374 1.780094 0.000000 35 H 8.249887 3.058835 4.249810 4.735877 0.000000 36 H 9.982272 2.499362 4.712268 4.526210 1.776515 37 H 9.042422 2.476775 4.853566 4.871837 1.774489 38 H 8.699119 4.031754 2.587877 3.459652 3.476229 39 H 10.520364 4.305875 4.524065 4.585744 3.527364 40 H 13.934728 4.492646 6.144183 4.649096 6.449343 41 H 12.998048 5.792919 6.597530 6.122848 5.550039 42 H 11.814222 4.889308 3.590357 2.545345 6.820967 43 H 6.631974 5.145997 4.654026 5.368066 5.917968 44 H 11.022422 6.955348 4.763073 5.185874 7.106250 45 H 4.580464 6.837739 5.915739 7.074764 6.688147 46 H 4.597401 5.567251 4.465606 5.991626 3.809893 47 H 2.673271 8.950972 7.705475 9.117905 8.180181 48 H 2.674341 8.044098 6.679119 8.328993 6.072628 36 37 38 39 40 36 H 0.000000 37 H 1.772959 0.000000 38 H 3.977443 4.811926 0.000000 39 H 3.143818 4.689571 2.417417 0.000000 40 H 4.950423 6.148071 6.050200 4.949954 0.000000 41 H 4.505078 6.273574 4.772280 2.500856 4.298289 42 H 6.392252 7.163613 4.507810 5.346292 4.632077 43 H 6.816177 5.599059 6.648936 8.330236 9.345355 44 H 7.241583 8.324759 3.667313 4.655978 7.096526 45 H 7.994186 6.725698 7.455405 9.302770 11.180666 46 H 5.517939 4.926081 4.358883 5.995191 9.476995 47 H 9.725430 8.521530 8.815314 10.740883 13.282412 48 H 7.835123 7.203210 6.430007 8.063315 11.906461 41 42 43 44 45 41 H 0.000000 42 H 6.217285 0.000000 43 H 10.471567 7.595000 0.000000 44 H 5.780924 4.164694 9.283665 0.000000 45 H 11.649233 9.216871 2.258563 10.095863 0.000000 46 H 8.464587 7.965635 4.788846 7.408768 4.295500 47 H 13.195272 11.108276 4.705748 11.263858 2.454263 48 H 10.506691 10.117479 6.341165 8.951113 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481874 4.303422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758253 0.0625995 0.0597057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7305646898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000000 -0.000001 -0.000004 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3534 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1363 246. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 5 cycles NFock= 5 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 0.000000401 -0.000002173 -0.000001953 2 9 0.000000482 -0.000001634 -0.000000525 3 9 -0.000000030 0.000001024 0.000000401 4 8 -0.000000099 0.000001088 0.000000398 5 7 -0.000000298 -0.000000835 0.000002387 6 7 0.000000644 0.000000379 -0.000001356 7 7 0.000000299 0.000000431 0.000002456 8 7 0.000000273 -0.000000807 0.000004129 9 7 -0.000000030 0.000001964 -0.000000598 10 6 0.000000098 -0.000000024 -0.000000017 11 6 -0.000000104 0.000000003 -0.000001124 12 6 0.000000047 -0.000000823 0.000001068 13 6 -0.000000106 0.000000401 -0.000000072 14 6 0.000000071 0.000000565 -0.000002207 15 6 0.000000010 -0.000001354 -0.000000681 16 6 -0.000000303 -0.000000872 0.000000232 17 6 -0.000000213 0.000001444 0.000000583 18 6 -0.000000253 -0.000001047 -0.000001421 19 6 0.000000611 -0.000000317 0.000000333 20 6 -0.000000519 0.000001612 0.000000596 21 6 0.000000095 -0.000001514 0.000003295 22 6 0.000000734 -0.000002111 -0.000001298 23 6 -0.000000386 0.000000787 -0.000000386 24 6 0.000000225 -0.000000228 -0.000001114 25 6 -0.000000694 0.000000121 0.000003921 26 6 0.000000235 -0.000001015 -0.000001205 27 6 -0.000000204 0.000000895 -0.000000711 28 6 0.000000304 -0.000000343 -0.000001092 29 6 -0.000000134 0.000001493 -0.000000534 30 6 0.000000015 0.000000877 -0.000000918 31 6 -0.000000770 0.000001209 -0.000000358 32 1 0.000000126 -0.000000911 -0.000001511 33 1 0.000000147 -0.000001101 0.000001097 34 1 0.000000286 -0.000001994 0.000000706 35 1 -0.000000206 0.000001565 -0.000001740 36 1 -0.000000126 0.000001198 -0.000002046 37 1 -0.000000017 0.000000544 -0.000002912 38 1 -0.000000282 0.000001137 0.000001473 39 1 -0.000000405 0.000002095 0.000000654 40 1 0.000000085 -0.000001131 -0.000000343 41 1 -0.000000522 0.000002579 0.000000670 42 1 0.000000290 -0.000002245 0.000002693 43 1 0.000000540 -0.000002794 -0.000001700 44 1 -0.000000243 0.000000785 0.000004521 45 1 0.000000385 -0.000001836 -0.000001722 46 1 -0.000000252 0.000001372 -0.000000454 47 1 0.000000209 -0.000000852 -0.000001420 48 1 -0.000000414 0.000002394 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004521 RMS 0.000001268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000597 RMS 0.000000105 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= -5.00D-11 DEPred=-2.13D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00091 0.00199 0.00282 0.00344 0.00505 Eigenvalues --- 0.00560 0.00971 0.01201 0.01480 0.01610 Eigenvalues --- 0.01827 0.01922 0.01956 0.02071 0.02084 Eigenvalues --- 0.02135 0.02143 0.02152 0.02175 0.02196 Eigenvalues --- 0.02197 0.02209 0.02211 0.02238 0.02248 Eigenvalues --- 0.02264 0.02271 0.02278 0.02306 0.02463 Eigenvalues --- 0.02518 0.02590 0.02858 0.02917 0.03879 Eigenvalues --- 0.04786 0.04938 0.05506 0.05613 0.05684 Eigenvalues --- 0.05776 0.05838 0.06388 0.06589 0.06809 Eigenvalues --- 0.07441 0.08098 0.08451 0.09349 0.12001 Eigenvalues --- 0.13687 0.14601 0.15872 0.15979 0.15986 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16023 Eigenvalues --- 0.16031 0.16071 0.16124 0.16937 0.17358 Eigenvalues --- 0.17594 0.18868 0.20166 0.21967 0.22375 Eigenvalues --- 0.22731 0.23149 0.23484 0.23803 0.24144 Eigenvalues --- 0.24437 0.24714 0.24946 0.24988 0.25055 Eigenvalues --- 0.25133 0.25753 0.25858 0.26463 0.27397 Eigenvalues --- 0.28617 0.29202 0.29888 0.30592 0.31837 Eigenvalues --- 0.32507 0.33056 0.34340 0.34440 0.34460 Eigenvalues --- 0.34517 0.34798 0.34838 0.35102 0.35205 Eigenvalues --- 0.35404 0.35421 0.35457 0.35502 0.35553 Eigenvalues --- 0.35623 0.35685 0.35864 0.36025 0.36218 Eigenvalues --- 0.36901 0.41251 0.41903 0.42536 0.42811 Eigenvalues --- 0.43042 0.44748 0.45073 0.45773 0.46477 Eigenvalues --- 0.46751 0.47017 0.47595 0.47740 0.47857 Eigenvalues --- 0.48814 0.48907 0.50318 0.51021 0.52759 Eigenvalues --- 0.53665 0.54428 0.56607 0.57603 0.61684 Eigenvalues --- 0.66092 0.67047 1.26518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.12882607D-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: 0.27393 0.72607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 -0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 -0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 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0.00000 -0.00000 3.14012 D116 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D118 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 -0.00000 0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.328950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747126 -1.709242 2.571373 2 9 0 -3.564339 -1.101392 1.742717 3 9 0 -7.000647 -1.092429 -1.427764 4 8 0 -0.861638 0.273345 -1.259774 5 7 0 -2.120112 2.033937 0.719876 6 7 0 1.546558 -1.026230 0.237136 7 7 0 -1.816567 2.732724 -0.393774 8 7 0 -3.499047 3.732975 0.722369 9 7 0 8.638082 0.955658 -1.671417 10 6 0 -1.551099 -0.214858 -0.139017 11 6 0 -0.886720 -1.567958 0.262917 12 6 0 -1.421565 0.801594 1.018305 13 6 0 -3.028169 -0.455072 -0.473508 14 6 0 -0.802797 -2.519042 -0.932058 15 6 0 0.476097 -1.389245 0.874516 16 6 0 -3.962145 -0.883093 0.470033 17 6 0 -3.505819 -0.255411 -1.770192 18 6 0 2.646863 -0.972222 1.061829 19 6 0 -5.298107 -1.104237 0.181628 20 6 0 -4.838124 -0.464450 -2.111038 21 6 0 -3.125367 2.640814 1.368305 22 6 0 2.399016 -1.310541 2.369022 23 6 0 -5.713725 -0.885742 -1.123083 24 6 0 3.941211 -0.567677 0.495449 25 6 0 -2.673278 3.739748 -0.348539 26 6 0 5.121324 -0.598907 1.252623 27 6 0 4.005416 -0.137021 -0.837301 28 6 0 6.329465 -0.207892 0.701064 29 6 0 5.208900 0.255635 -1.400067 30 6 0 6.380270 0.223316 -0.632151 31 6 0 7.625040 0.627027 -1.205573 32 1 0 -1.531935 -2.012252 1.027372 33 1 0 -0.362470 1.029554 1.164189 34 1 0 -1.834819 0.404884 1.945670 35 1 0 -0.143711 -2.105440 -1.696709 36 1 0 -1.792604 -2.678741 -1.367345 37 1 0 -0.405875 -3.486448 -0.613704 38 1 0 -1.052407 1.228940 -1.322043 39 1 0 -2.797158 0.066048 -2.525140 40 1 0 -5.986651 -1.434925 0.949951 41 1 0 -5.197070 -0.306507 -3.121722 42 1 0 -3.540257 2.262342 2.292245 43 1 0 3.081815 -1.342803 3.205997 44 1 0 -2.693213 4.502184 -1.115144 45 1 0 5.103100 -0.938001 2.283145 46 1 0 3.093016 -0.114429 -1.422609 47 1 0 7.237095 -0.236657 1.294411 48 1 0 5.248639 0.588950 -2.431693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432255 0.000000 3 F 8.740798 4.675493 0.000000 4 O 4.603962 4.267252 6.291342 0.000000 5 N 5.065618 3.600317 6.181112 2.932995 0.000000 6 N 2.560129 5.328573 8.708099 3.119141 4.800222 7 N 5.924161 4.724378 6.525000 2.776759 1.349319 8 N 7.146085 4.941304 6.337886 4.780571 2.188195 9 N 9.347200 12.836933 15.774152 9.533084 11.073379 10 C 3.855028 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361182 2.389480 3.834543 12 C 3.663269 2.955945 6.379399 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417160 2.905838 14 C 3.915618 4.097593 6.379208 2.812167 5.019345 15 C 1.747908 4.142674 7.828811 3.018101 4.299115 16 C 5.222585 1.351158 3.588586 3.733996 3.458984 17 C 6.249028 3.613811 3.609941 2.744413 3.655371 18 C 2.535926 6.249745 9.964284 4.387579 5.646058 19 C 6.528534 2.333015 2.342845 4.863911 4.498611 20 C 7.393883 4.108485 2.353237 4.132969 4.652268 21 C 5.946980 3.786422 6.064067 4.199545 1.341379 22 C 1.711330 5.999801 10.139863 5.129202 5.858988 23 C 7.487974 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627176 11.121977 5.182228 6.599880 25 C 7.065165 5.348269 6.575773 4.016011 2.087414 26 C 4.701655 8.713979 12.424581 6.547427 7.723606 27 C 4.970653 8.055290 11.063221 4.902560 6.682810 28 C 6.075740 9.988530 13.527978 7.469165 8.741939 29 C 6.288124 9.417448 12.283773 6.072185 7.833961 30 C 6.762371 10.309709 13.468969 7.269226 8.795614 31 C 8.187135 11.699660 14.728089 8.494217 10.032684 32 H 2.769454 2.339241 6.064699 3.302164 4.100263 33 H 3.272976 3.889420 7.435484 2.587782 2.072560 34 H 3.395214 2.302455 6.348841 3.352500 2.058586 35 H 4.378023 4.953630 6.936576 2.522885 5.184639 36 H 4.785777 3.911465 5.444607 3.097270 5.164599 37 H 3.825256 4.606203 7.062934 3.842026 5.932259 38 H 5.199032 4.597065 6.386039 0.976439 2.440789 39 H 6.456629 4.490666 4.496179 2.321715 3.855011 40 H 6.931668 2.570470 2.607493 5.836679 5.199621 41 H 8.349399 5.192342 2.596162 4.753845 5.450066 42 H 5.850902 3.408411 6.088288 4.873187 2.131038 43 H 2.446998 6.809614 11.099121 6.172995 6.681558 44 H 8.000510 6.350299 7.067632 4.610712 3.128576 45 H 4.433103 8.685808 12.660782 7.042566 7.965615 46 H 4.898829 7.437322 10.140934 3.976956 6.031785 47 H 6.776344 10.845263 14.520877 8.507258 9.645881 48 H 7.111680 9.897047 12.404835 6.229646 8.143641 6 7 8 9 10 6 N 0.000000 7 N 5.083148 0.000000 8 N 6.952957 2.253224 0.000000 9 N 7.606587 10.681293 12.678864 0.000000 10 C 3.224174 2.970457 4.485741 10.370042 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572243 2.424718 3.605066 10.414165 1.545752 13 C 4.664693 3.411214 4.380820 11.812136 1.533402 14 C 3.019101 5.375735 7.006755 10.087139 2.549144 15 C 1.297660 4.884209 6.485526 8.865571 2.552637 16 C 5.515482 4.292296 4.646097 12.912496 2.575000 17 C 5.490905 3.698250 4.703205 12.204539 2.546233 18 C 1.376119 5.980602 7.747665 6.861637 4.431536 19 C 6.845335 5.212915 5.189185 14.208952 3.864437 20 C 6.825957 4.722364 5.238292 13.557954 3.841314 21 C 6.045961 2.196891 1.322757 12.266148 3.592381 22 C 2.313537 6.461592 7.933201 7.770891 4.805642 23 C 7.387939 5.367777 5.444542 14.479841 4.329656 24 C 2.451807 6.695922 8.596775 5.392259 5.540082 25 C 6.392541 1.322913 1.352326 11.723823 4.116078 26 C 3.740691 7.870497 9.662152 4.830556 6.826814 27 C 2.826851 6.505969 8.586408 4.832318 5.600760 28 C 4.874536 8.729474 10.589170 3.508879 7.925217 29 C 4.211456 7.517032 9.613790 3.510407 6.892692 30 C 5.067721 8.575669 10.571345 2.591161 7.958756 31 C 6.462399 9.707570 11.709363 1.162439 9.276197 32 H 3.327737 4.961399 6.080312 10.932576 2.142769 33 H 2.954668 2.728083 4.164350 9.436952 2.158644 34 H 4.049801 3.300329 3.916926 11.093617 2.193285 35 H 2.785940 5.282415 7.155229 9.300046 2.825145 36 H 4.056496 5.498397 6.956217 11.049911 2.763663 37 H 3.254012 6.380950 7.966986 10.131348 3.498595 38 H 3.777757 1.925355 4.054117 9.700635 1.932045 39 H 5.262234 3.551822 4.948264 11.501520 2.706502 40 H 7.577888 6.046859 5.739962 15.048896 4.727424 41 H 7.568120 5.301549 5.829042 13.968102 4.711478 42 H 6.396395 3.225999 2.151504 12.873616 4.000538 43 H 3.357286 7.318635 8.674081 7.742364 5.824541 44 H 7.097019 2.102349 2.148838 11.886359 4.950528 45 H 4.104014 8.277796 9.912163 5.632105 7.118158 46 H 2.444927 5.767910 7.928351 5.652853 4.819284 47 H 5.841529 9.676569 11.460801 3.490060 8.904356 48 H 4.841163 7.659375 9.816059 3.492967 7.220728 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069613 0.000000 15 C 1.504414 2.901994 3.869073 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824091 4.485286 17 C 3.565949 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438516 5.901753 4.274153 2.218382 19 C 4.436438 4.399977 2.450151 4.842498 5.822607 20 C 4.739936 4.802971 2.440806 4.679232 6.165202 21 C 4.893586 2.531437 3.603642 6.108201 5.427315 22 C 3.911266 4.569726 6.185963 4.754914 2.436670 23 C 5.068175 5.084809 2.796361 5.178936 6.523635 24 C 4.935945 5.559465 7.037316 5.324586 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165645 6.695201 8.331534 6.599618 4.727128 27 C 5.214505 5.811746 7.050164 5.366741 4.117581 28 C 7.356295 7.822926 9.434300 7.673177 5.973910 29 C 6.576290 7.078818 8.319430 6.637647 5.502616 30 C 7.537835 7.995439 9.434199 7.694603 6.303147 31 C 8.912041 9.317573 10.733020 9.000055 7.713593 32 H 1.094573 2.816025 2.629861 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144957 2.576372 34 H 2.760916 1.090029 2.831260 4.230335 3.115542 35 H 2.163581 4.177925 3.541191 1.090941 2.740126 36 H 2.170765 4.235768 2.696343 1.093023 3.440312 37 H 2.163395 4.699190 4.010651 1.093055 2.718627 38 H 3.219036 2.407516 2.731217 3.776475 3.743807 39 H 3.754066 3.871600 2.129349 3.632916 4.938596 40 H 5.147719 5.083965 3.426217 5.620464 6.463349 41 H 5.623714 5.711580 3.426257 5.385126 7.023322 42 H 5.082384 2.871509 3.911005 6.383686 5.610271 43 H 4.945876 5.446547 7.187401 5.796314 3.496818 44 H 6.481442 4.456799 5.009818 7.273569 6.979413 45 H 6.352646 6.870027 8.599412 6.907738 4.857677 46 H 4.559830 5.213311 6.203687 4.604363 3.708127 47 H 8.296549 8.725056 10.418680 8.649064 6.871381 48 H 7.039589 7.512612 8.569132 6.966233 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636049 6.810995 0.000000 19 C 1.384513 2.782517 7.994668 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731624 4.287544 6.816641 4.489367 4.968101 22 C 6.652311 7.287899 1.372822 8.004559 8.553538 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909689 7.790308 1.469619 9.260204 9.158666 25 C 4.868460 4.321519 7.245391 5.534889 5.046607 26 C 9.121547 9.147841 2.509726 10.486512 10.512988 27 C 8.108500 7.569871 2.479904 9.408999 8.940795 28 C 10.316322 10.141113 3.778347 11.673631 11.519062 29 C 9.428788 8.737533 3.759335 10.712059 10.097856 30 C 10.459661 9.962885 4.270505 11.781729 11.336336 31 C 11.804702 11.180050 5.699207 13.112182 12.543590 32 H 2.737069 3.848256 4.306414 3.965328 4.814166 33 H 4.134940 4.488025 3.615752 5.466169 5.743748 34 H 2.891696 4.127452 4.771066 4.169371 5.121764 35 H 4.557339 3.838199 4.084239 5.576590 4.990194 36 H 3.362620 2.994981 5.340595 4.143299 3.838145 37 H 4.538612 4.624577 4.295107 5.499220 5.569499 38 H 4.017313 2.902304 4.920625 5.072545 4.221580 39 H 3.350989 1.084197 6.601644 3.866640 2.149059 40 H 2.152548 3.865870 8.646628 1.083406 3.410365 41 H 3.841639 2.165542 8.914738 3.399809 1.084098 42 H 3.659536 4.779504 7.089202 4.344950 5.339358 43 H 7.570615 8.327173 2.219003 8.912173 9.579552 44 H 5.755362 4.870743 7.951398 6.316570 5.500900 45 H 9.244948 9.539862 2.743335 10.612687 10.879386 46 H 7.344947 6.609487 2.665950 8.600247 7.968654 47 H 11.248132 11.171497 4.654609 12.614368 12.548303 48 H 9.768597 8.819925 4.627223 10.996826 10.146688 21 22 23 24 25 21 C 0.000000 22 C 6.865381 0.000000 23 C 5.034204 8.842614 0.000000 24 C 7.809790 2.537811 9.794826 0.000000 25 C 2.087964 7.656287 5.589221 7.938369 0.000000 26 C 8.860987 3.027165 11.096150 1.402481 9.063304 27 C 7.964241 3.773351 9.752126 1.402074 7.737776 28 C 9.897180 4.409801 12.199402 2.423938 9.886096 29 C 9.100163 4.955238 10.985590 2.424430 8.681790 30 C 10.010158 5.216334 12.154659 2.801100 9.716608 31 C 11.236167 6.621421 13.424527 4.229821 10.792539 32 H 4.930141 4.212458 4.835375 5.685514 6.023397 33 H 3.204906 3.814901 6.126655 4.638969 3.869539 34 H 2.645420 4.587731 5.111641 6.034198 4.133730 35 H 6.388389 4.860812 5.730774 4.884348 6.510184 36 H 6.128434 5.779454 4.318529 6.387741 6.558243 37 H 6.990518 4.636662 5.932657 5.352252 7.578215 38 H 3.678115 5.655550 5.122436 5.609575 3.143102 39 H 4.679322 7.269666 3.373134 7.411558 4.271886 40 H 4.997361 8.505801 2.161842 9.976028 6.280267 41 H 5.756648 9.426392 2.144062 9.831598 5.516543 42 H 1.081221 6.931548 5.128241 8.198162 3.147717 43 H 7.601015 1.080641 9.813836 2.947279 8.460978 44 H 3.133524 8.476909 6.176836 8.503710 1.081383 45 H 9.019564 2.730977 11.340584 2.164020 9.448765 46 H 7.351793 4.035936 8.845526 2.145650 7.018437 47 H 10.754809 5.070998 13.190502 3.407457 10.804008 48 H 9.422002 5.897057 11.138250 3.408125 8.776323 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136429 8.072410 7.514961 8.387775 33 H 5.721163 4.944218 6.821125 6.181790 7.024344 34 H 7.062283 6.492067 8.281308 7.799373 8.611958 35 H 6.220032 4.672099 7.159050 5.857740 7.008474 36 H 7.680648 6.352820 8.737930 7.591620 8.703926 37 H 6.509300 5.543297 7.605415 6.793176 7.733980 38 H 6.934327 5.261406 7.787777 6.336984 7.532060 39 H 8.798637 7.011779 9.683939 8.086946 9.371944 40 H 11.143503 10.233290 12.379591 11.563777 12.577502 41 H 11.211139 9.483304 12.144316 10.562400 11.853838 42 H 9.180989 8.513999 10.297831 9.706070 10.541660 43 H 2.920385 4.319168 4.255578 5.319335 5.297539 44 H 9.627795 8.152977 10.338865 8.975396 10.043410 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341350 3.261741 0.000000 34 H 9.973395 2.603375 1.780094 0.000000 35 H 8.249914 3.058834 4.249797 4.735874 0.000000 36 H 9.982299 2.499365 4.712260 4.526212 1.776515 37 H 9.042487 2.476771 4.853561 4.871832 1.774489 38 H 8.699077 4.031753 2.587880 3.459652 3.476232 39 H 10.520369 4.305864 4.524069 4.585744 3.527384 40 H 13.934707 4.492638 6.144181 4.649093 6.449368 41 H 12.998062 5.792906 6.597533 6.122848 5.550068 42 H 11.814095 4.889317 3.590349 2.545345 6.820982 43 H 6.631974 5.145995 4.654048 5.368066 5.917953 44 H 11.022312 6.955345 4.763075 5.185874 7.106255 45 H 4.580463 6.837740 5.915724 7.074741 6.688137 46 H 4.597401 5.567254 4.465491 5.991540 3.809942 47 H 2.673270 8.950974 7.705429 9.117859 8.180186 48 H 2.674341 8.044102 6.679001 8.328900 6.072675 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977426 4.811926 0.000000 39 H 3.143801 4.689568 2.417419 0.000000 40 H 4.950451 6.148075 6.050198 4.949954 0.000000 41 H 4.505077 6.273574 4.772282 2.500857 4.298288 42 H 6.392276 7.163622 4.507815 5.346316 4.632103 43 H 6.816169 5.599046 6.648971 8.330254 9.345337 44 H 7.241573 8.324758 3.667312 4.655985 7.096521 45 H 7.994185 6.725706 7.455420 9.302785 11.180650 46 H 5.517974 4.926162 4.358817 5.995190 9.476978 47 H 9.725441 8.521563 8.815308 10.740895 13.282393 48 H 7.835161 7.203297 6.429937 8.063313 11.906441 41 42 43 44 45 41 H 0.000000 42 H 6.217318 0.000000 43 H 10.471575 7.594989 0.000000 44 H 5.780931 4.164694 9.283700 0.000000 45 H 11.649244 9.216828 2.258565 10.095864 0.000000 46 H 8.464597 7.965519 4.788844 7.408650 4.295500 47 H 13.195286 11.108195 4.705749 11.263817 2.454264 48 H 10.506704 10.117339 6.341163 8.950962 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7316208974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3534 233. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000566 -0.000002306 -0.000001422 2 9 0.000000387 -0.000001756 -0.000000218 3 9 -0.000000114 0.000000993 0.000000272 4 8 -0.000000221 0.000001087 0.000000464 5 7 -0.000000101 -0.000000781 0.000002437 6 7 0.000000518 -0.000000063 -0.000001226 7 7 -0.000000004 0.000000322 0.000002680 8 7 -0.000000009 -0.000000983 0.000004140 9 7 -0.000000267 0.000001848 -0.000000513 10 6 -0.000000041 0.000000066 0.000000086 11 6 -0.000000089 -0.000000239 -0.000001357 12 6 0.000000124 -0.000001023 0.000001052 13 6 -0.000000029 0.000000294 0.000000240 14 6 -0.000000034 0.000000782 -0.000002093 15 6 0.000000152 -0.000000857 -0.000001155 16 6 -0.000000018 -0.000000602 -0.000000275 17 6 -0.000000244 0.000001444 0.000000481 18 6 0.000000066 -0.000000911 -0.000001219 19 6 0.000000157 -0.000000399 -0.000000013 20 6 -0.000000346 0.000001687 0.000000470 21 6 0.000000038 -0.000001309 0.000003013 22 6 0.000000469 -0.000002026 -0.000001606 23 6 -0.000000251 0.000000723 0.000000231 24 6 0.000000108 -0.000000296 -0.000001056 25 6 -0.000000277 0.000000232 0.000003903 26 6 0.000000060 -0.000000957 -0.000001337 27 6 -0.000000184 0.000000847 -0.000000553 28 6 0.000000153 -0.000000409 -0.000001007 29 6 -0.000000357 0.000001457 -0.000000653 30 6 -0.000000135 0.000000806 -0.000000758 31 6 -0.000000121 0.000001445 -0.000000644 32 1 0.000000214 -0.000001027 -0.000001443 33 1 0.000000187 -0.000001088 0.000001073 34 1 0.000000317 -0.000001878 0.000000746 35 1 -0.000000187 0.000001529 -0.000001787 36 1 -0.000000111 0.000001153 -0.000002040 37 1 0.000000054 0.000000507 -0.000002980 38 1 -0.000000263 0.000001137 0.000001395 39 1 -0.000000421 0.000002159 0.000000593 40 1 0.000000211 -0.000001130 -0.000000267 41 1 -0.000000510 0.000002599 0.000000647 42 1 0.000000319 -0.000002250 0.000002637 43 1 0.000000503 -0.000002788 -0.000001710 44 1 -0.000000347 0.000000871 0.000004582 45 1 0.000000428 -0.000001831 -0.000001654 46 1 -0.000000213 0.000001386 -0.000000532 47 1 0.000000254 -0.000000859 -0.000001348 48 1 -0.000000391 0.000002395 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004582 RMS 0.000001254 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 0.000000056 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= -4.96D-11 DEPred=-4.33D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00041 0.00154 0.00300 0.00370 0.00565 Eigenvalues --- 0.00582 0.00972 0.01240 0.01498 0.01604 Eigenvalues --- 0.01828 0.01931 0.01978 0.02071 0.02082 Eigenvalues --- 0.02137 0.02146 0.02162 0.02176 0.02196 Eigenvalues --- 0.02197 0.02209 0.02211 0.02239 0.02251 Eigenvalues --- 0.02263 0.02275 0.02283 0.02306 0.02472 Eigenvalues --- 0.02519 0.02579 0.02857 0.02913 0.03888 Eigenvalues --- 0.04921 0.04961 0.05521 0.05624 0.05685 Eigenvalues --- 0.05775 0.05855 0.06390 0.06607 0.06855 Eigenvalues --- 0.07549 0.08178 0.08516 0.09380 0.12503 Eigenvalues --- 0.14535 0.14709 0.15898 0.15979 0.16001 Eigenvalues --- 0.16003 0.16006 0.16008 0.16015 0.16030 Eigenvalues --- 0.16059 0.16103 0.16190 0.17010 0.17444 Eigenvalues --- 0.17639 0.18942 0.20310 0.21972 0.22400 Eigenvalues --- 0.22772 0.23234 0.23509 0.23990 0.24188 Eigenvalues --- 0.24512 0.24731 0.24965 0.25016 0.25119 Eigenvalues --- 0.25410 0.25766 0.25868 0.26478 0.27404 Eigenvalues --- 0.28648 0.29194 0.29898 0.30659 0.31936 Eigenvalues --- 0.32620 0.33186 0.34398 0.34459 0.34473 Eigenvalues --- 0.34547 0.34789 0.34956 0.35174 0.35397 Eigenvalues --- 0.35405 0.35426 0.35481 0.35506 0.35568 Eigenvalues --- 0.35644 0.35686 0.35856 0.36022 0.36217 Eigenvalues --- 0.37596 0.41465 0.41862 0.42614 0.43036 Eigenvalues --- 0.43166 0.45021 0.45692 0.46045 0.46486 Eigenvalues --- 0.46802 0.47632 0.47711 0.47838 0.48186 Eigenvalues --- 0.48860 0.49176 0.50444 0.51020 0.53375 Eigenvalues --- 0.53656 0.54694 0.56802 0.57654 0.61825 Eigenvalues --- 0.66139 0.67998 1.27066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.42804654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56150 0.43850 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 0.00000 2.53484 R10 2.45222 0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 -0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 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2.64754 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 -0.00000 0.00000 2.09722 A4 1.91056 0.00000 -0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79091 0.00000 -0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 -0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 -0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 -0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 0.00000 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A36 1.98246 -0.00000 -0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 -0.00000 0.00000 2.10991 A38 2.19054 0.00000 -0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 -0.00000 0.00000 0.00000 2.04260 A41 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 -0.00000 -0.00000 0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 -0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 0.00000 -0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 -0.00000 -0.00000 -0.00000 2.07608 A47 2.20659 -0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 A49 2.11096 0.00000 -0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 -0.00000 -0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 -0.00000 -0.00000 0.00000 -0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 -0.00000 -0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 0.00000 -0.00000 0.00000 0.00000 2.21168 A57 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 -0.00000 0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 -0.00000 0.00000 2.06919 A61 2.08537 0.00000 -0.00000 0.00000 0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 -0.00000 0.00000 0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 -0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 -0.00000 -0.00000 -0.00000 2.00282 A67 2.12281 -0.00000 0.00000 -0.00000 0.00000 2.12281 A68 2.15755 0.00000 -0.00000 0.00000 0.00000 2.15755 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 -0.00000 -0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 -0.00000 -0.00000 0.00000 -0.00000 2.10114 A75 2.09127 -0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A77 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 0.00000 -0.00000 0.00000 0.00000 2.10040 A80 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 -0.00000 0.00000 2.09450 A83 2.09663 0.00000 -0.00000 0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 -0.00000 0.00000 0.00653 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 -0.00000 0.00000 0.00000 -0.00441 D4 3.13333 0.00000 0.00000 0.00000 0.00000 3.13334 D5 -2.80375 0.00000 0.00000 -0.00000 0.00000 -2.80375 D6 -0.72375 -0.00000 0.00000 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0.00000 -0.00000 0.00464 D25 3.14116 0.00000 -0.00000 0.00000 -0.00000 3.14116 D26 0.00836 -0.00000 -0.00000 -0.00000 -0.00000 0.00836 D27 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 0.00000 0.00000 -0.00000 0.00000 -0.00821 D29 3.13856 0.00000 0.00000 -0.00000 0.00000 3.13856 D30 -0.91556 -0.00000 -0.00001 0.00001 0.00000 -0.91556 D31 1.25025 -0.00000 -0.00001 0.00001 0.00000 1.25025 D32 -2.98394 -0.00000 -0.00001 0.00001 0.00000 -2.98394 D33 -2.98616 -0.00000 -0.00000 0.00001 0.00000 -2.98616 D34 -0.82035 -0.00000 -0.00001 0.00001 0.00000 -0.82035 D35 1.22865 -0.00000 -0.00001 0.00001 0.00000 1.22865 D36 1.18096 0.00000 -0.00001 0.00001 0.00000 1.18096 D37 -2.93642 0.00000 -0.00001 0.00001 0.00000 -2.93642 D38 -0.88742 -0.00000 -0.00001 0.00001 0.00000 -0.88741 D39 1.16969 0.00000 0.00000 0.00000 0.00000 1.16969 D40 -0.91474 -0.00000 0.00000 0.00000 0.00000 -0.91474 D41 -3.01566 0.00000 0.00000 0.00000 0.00000 -3.01566 D42 -3.06226 0.00000 -0.00000 0.00000 0.00000 -3.06226 D43 1.13650 0.00000 0.00000 0.00000 0.00000 1.13651 D44 -0.96442 0.00000 -0.00000 0.00000 0.00000 -0.96442 D45 -0.95673 0.00000 0.00000 0.00000 0.00000 -0.95673 D46 -3.04116 -0.00000 0.00000 0.00000 0.00000 -3.04116 D47 1.14110 -0.00000 0.00000 0.00000 0.00000 1.14110 D48 -3.09024 -0.00000 -0.00000 0.00000 0.00000 -3.09024 D49 0.05674 -0.00000 -0.00000 0.00000 0.00000 0.05674 D50 1.13268 -0.00000 -0.00000 -0.00000 -0.00000 1.13268 D51 -2.00353 -0.00000 -0.00000 0.00000 0.00000 -2.00353 D52 -0.97995 0.00000 -0.00000 0.00000 -0.00000 -0.97995 D53 2.16702 0.00000 -0.00000 0.00000 0.00000 2.16702 D54 1.12570 0.00000 -0.00000 0.00000 -0.00000 1.12569 D55 -0.97618 -0.00000 -0.00001 0.00000 -0.00000 -0.97618 D56 -3.06617 -0.00000 -0.00001 0.00000 -0.00000 -3.06617 D57 -1.06771 0.00000 -0.00000 0.00000 -0.00000 -1.06771 D58 3.11360 0.00000 -0.00000 0.00000 -0.00000 3.11360 D59 1.02361 0.00000 -0.00000 0.00000 -0.00000 1.02361 D60 -3.11752 -0.00000 -0.00000 0.00000 -0.00000 -3.11752 D61 1.06379 -0.00000 -0.00000 0.00000 -0.00000 1.06379 D62 -1.02620 -0.00000 -0.00000 0.00000 -0.00000 -1.02620 D63 1.92717 -0.00000 -0.00002 0.00001 -0.00001 1.92717 D64 -1.24113 -0.00000 -0.00002 0.00001 -0.00001 -1.24113 D65 -2.17872 -0.00000 -0.00002 0.00001 -0.00001 -2.17872 D66 0.93617 -0.00000 -0.00002 0.00001 -0.00001 0.93617 D67 -0.11112 -0.00000 -0.00002 0.00001 -0.00001 -0.11113 D68 3.00376 -0.00000 -0.00002 0.00001 -0.00001 3.00376 D69 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D70 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D71 3.13621 -0.00000 0.00000 -0.00000 0.00000 3.13621 D72 -0.00475 0.00000 0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D74 0.00735 -0.00000 -0.00000 -0.00000 -0.00000 0.00735 D75 0.00382 -0.00000 -0.00000 0.00000 -0.00000 0.00382 D76 -3.12921 -0.00000 -0.00000 0.00000 -0.00000 -3.12921 D77 -3.13881 0.00000 -0.00000 0.00000 -0.00000 -3.13881 D78 0.00290 -0.00000 -0.00000 0.00000 0.00000 0.00290 D79 0.00216 -0.00000 -0.00000 0.00000 0.00000 0.00216 D80 -3.13932 -0.00000 -0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 -0.00000 -0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 -0.00000 -0.00000 0.00000 0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D85 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D86 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13559 D87 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D88 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D89 -3.04735 -0.00000 -0.00000 -0.00003 -0.00003 -3.04738 D90 0.09482 -0.00000 -0.00000 -0.00003 -0.00003 0.09479 D91 0.09873 -0.00000 -0.00000 -0.00003 -0.00004 0.09870 D92 -3.04228 -0.00000 -0.00000 -0.00003 -0.00004 -3.04231 D93 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D94 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 0.00000 -0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 0.00000 0.00000 -0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13667 -0.00000 -0.00000 -0.00000 -0.00000 -3.13667 D102 0.01224 -0.00000 -0.00000 -0.00000 -0.00000 0.01224 D103 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D104 -3.12993 -0.00000 -0.00000 -0.00000 -0.00000 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 -0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.624478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709238 2.571369 2 9 0 -3.564336 -1.101399 1.742713 3 9 0 -7.000646 -1.092431 -1.427766 4 8 0 -0.861640 0.273357 -1.259772 5 7 0 -2.120118 2.033936 0.719887 6 7 0 1.546560 -1.026228 0.237132 7 7 0 -1.816575 2.732730 -0.393760 8 7 0 -3.499059 3.732968 0.722387 9 7 0 8.638091 0.955635 -1.671422 10 6 0 -1.551100 -0.214852 -0.139018 11 6 0 -0.886719 -1.567954 0.262910 12 6 0 -1.421567 0.801594 1.018310 13 6 0 -3.028169 -0.455068 -0.473509 14 6 0 -0.802793 -2.519032 -0.932070 15 6 0 0.476097 -1.389242 0.874510 16 6 0 -3.962144 -0.883096 0.470030 17 6 0 -3.505820 -0.255403 -1.770192 18 6 0 2.646863 -0.972219 1.061827 19 6 0 -5.298105 -1.104242 0.181624 20 6 0 -4.838125 -0.464443 -2.111038 21 6 0 -3.125376 2.640806 1.368318 22 6 0 2.399014 -1.310537 2.369019 23 6 0 -5.713724 -0.885742 -1.123085 24 6 0 3.941213 -0.567678 0.495448 25 6 0 -2.673290 3.739750 -0.348521 26 6 0 5.121319 -0.598870 1.252634 27 6 0 4.005427 -0.137062 -0.837315 28 6 0 6.329461 -0.207861 0.701075 29 6 0 5.208912 0.255588 -1.400082 30 6 0 6.380276 0.223304 -0.632154 31 6 0 7.625047 0.627009 -1.205577 32 1 0 -1.531934 -2.012253 1.027362 33 1 0 -0.362472 1.029556 1.164193 34 1 0 -1.834819 0.404879 1.945674 35 1 0 -0.143709 -2.105424 -1.696719 36 1 0 -1.792600 -2.678731 -1.367358 37 1 0 -0.405868 -3.486438 -0.613721 38 1 0 -1.052410 1.228953 -1.322036 39 1 0 -2.797160 0.066062 -2.525139 40 1 0 -5.986648 -1.434934 0.949946 41 1 0 -5.197071 -0.306497 -3.121721 42 1 0 -3.540265 2.262327 2.292255 43 1 0 3.081812 -1.342802 3.205996 44 1 0 -2.693227 4.502190 -1.115122 45 1 0 5.103089 -0.937928 2.283169 46 1 0 3.093033 -0.114498 -1.422632 47 1 0 7.237086 -0.236597 1.294432 48 1 0 5.248659 0.588870 -2.431718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740794 4.675494 0.000000 4 O 4.603960 4.267252 6.291343 0.000000 5 N 5.065611 3.600315 6.181111 2.932994 0.000000 6 N 2.560129 5.328573 8.708100 3.119146 4.800228 7 N 5.924156 4.724376 6.524999 2.776759 1.349319 8 N 7.146077 4.941299 6.337882 4.780570 2.188195 9 N 9.347201 12.836936 15.774157 9.533091 11.073398 10 C 3.855025 2.894822 5.668207 1.403493 2.473570 11 C 2.831676 3.094693 6.361180 2.389480 3.834542 12 C 3.663262 2.955944 6.379400 2.404622 1.447652 13 C 5.009697 2.369991 4.134902 2.417160 2.905837 14 C 3.915622 4.097593 6.379207 2.812168 5.019345 15 C 1.747908 4.142672 7.828810 3.018101 4.299115 16 C 5.222580 1.351158 3.588586 3.733996 3.458983 17 C 6.249026 3.613811 3.609941 2.744414 3.655371 18 C 2.535927 6.249744 9.964284 4.387582 5.646061 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393880 4.108485 2.353237 4.132970 4.652268 21 C 5.946971 3.786417 6.064064 4.199544 1.341379 22 C 1.711329 5.999796 10.139860 5.129202 5.858984 23 C 7.487971 3.588757 1.338551 4.990483 4.983480 24 C 3.976784 7.627175 11.121978 5.182233 6.599887 25 C 7.065158 5.348266 6.575770 4.016010 2.087414 26 C 4.701655 8.713973 12.424580 6.547424 7.723594 27 C 4.970654 8.055297 11.063227 4.902576 6.682845 28 C 6.075740 9.988526 13.527978 7.469165 8.741933 29 C 6.288125 9.417455 12.283779 6.072199 7.833995 30 C 6.762372 10.309711 13.468972 7.269233 8.795629 31 C 8.187136 11.699663 14.728093 8.494225 10.032701 32 H 2.769455 2.339240 6.064696 3.302164 4.100262 33 H 3.272971 3.889420 7.435484 2.587781 2.072560 34 H 3.395204 2.302455 6.348843 3.352500 2.058586 35 H 4.378027 4.953630 6.936575 2.522884 5.184639 36 H 4.785780 3.911466 5.444606 3.097271 5.164600 37 H 3.825262 4.606204 7.062934 3.842026 5.932258 38 H 5.199028 4.597064 6.386040 0.976439 2.440789 39 H 6.456627 4.490666 4.496179 2.321716 3.855011 40 H 6.931663 2.570471 2.607492 5.836679 5.199620 41 H 8.349396 5.192341 2.596162 4.753846 5.450066 42 H 5.850892 3.408405 6.088284 4.873185 2.131038 43 H 2.446997 6.809608 11.099117 6.172995 6.681555 44 H 8.000504 6.350296 7.067629 4.610711 3.128576 45 H 4.433104 8.685798 12.660778 7.042558 7.965585 46 H 4.898829 7.437334 10.140943 3.976983 6.031840 47 H 6.776345 10.845256 14.520875 8.507254 9.645864 48 H 7.111680 9.897058 12.404844 6.229667 8.143691 6 7 8 9 10 6 N 0.000000 7 N 5.083155 0.000000 8 N 6.952963 2.253224 0.000000 9 N 7.606587 10.681316 12.678892 0.000000 10 C 3.224177 2.970456 4.485739 10.370048 0.000000 11 C 2.492986 4.448790 5.927497 10.041521 1.560074 12 C 3.572247 2.424718 3.605066 10.414178 1.545752 13 C 4.664695 3.411213 4.380816 11.812141 1.533401 14 C 3.019099 5.375735 7.006753 10.087132 2.549144 15 C 1.297660 4.884210 6.485526 8.865571 2.552638 16 C 5.515483 4.292295 4.646093 12.912500 2.574999 17 C 5.490908 3.698250 4.703201 12.204546 2.546233 18 C 1.376119 5.980607 7.747669 6.861638 4.431538 19 C 6.845335 5.212914 5.189180 14.208956 3.864437 20 C 6.825959 4.722364 5.238288 13.557959 3.841314 21 C 6.045966 2.196891 1.322757 12.266171 3.592380 22 C 2.313537 6.461590 7.933197 7.770893 4.805640 23 C 7.387940 5.367777 5.444538 14.479846 4.329656 24 C 2.451807 6.695932 8.596786 5.392260 5.540085 25 C 6.392548 1.322913 1.352326 11.723851 4.116076 26 C 3.740692 7.870486 9.662139 4.830556 6.826811 27 C 2.826849 6.506009 8.586450 4.832318 5.600773 28 C 4.874537 8.729469 10.589165 3.508879 7.925216 29 C 4.211454 7.517073 9.613835 3.510407 6.892703 30 C 5.067721 8.575687 10.571367 2.591161 7.958761 31 C 6.462399 9.707591 11.709388 1.162439 9.276204 32 H 3.327737 4.961398 6.080309 10.932575 2.142769 33 H 2.954673 2.728082 4.164350 9.436965 2.158644 34 H 4.049803 3.300329 3.916926 11.093626 2.193285 35 H 2.785939 5.282415 7.155227 9.300039 2.825145 36 H 4.056495 5.498398 6.956215 11.049904 2.763664 37 H 3.254007 6.380950 7.966984 10.131334 3.498595 38 H 3.777762 1.925354 4.054116 9.700648 1.932045 39 H 5.262238 3.551822 4.948261 11.501527 2.706502 40 H 7.577887 6.046858 5.739956 15.048900 4.727423 41 H 7.568122 5.301549 5.829038 13.968108 4.711478 42 H 6.396398 3.225999 2.151505 12.873637 4.000535 43 H 3.357286 7.318633 8.674078 7.742367 5.824539 44 H 7.097027 2.102349 2.148838 11.886391 4.950527 45 H 4.104017 8.277767 9.912128 5.632105 7.118150 46 H 2.444922 5.767974 7.928416 5.652853 4.819305 47 H 5.841531 9.676552 11.460781 3.490060 8.904351 48 H 4.841161 7.659434 9.816125 3.492966 7.220745 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523219 2.527032 0.000000 14 C 1.529565 3.900438 3.069613 0.000000 15 C 1.504414 2.901994 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394913 3.824091 4.485284 17 C 3.565948 3.638282 1.396210 3.623923 4.912810 18 C 3.671426 4.438517 5.901753 4.274153 2.218382 19 C 4.436436 4.399977 2.450151 4.842497 5.822605 20 C 4.739934 4.802972 2.440806 4.679231 6.165202 21 C 4.893585 2.531436 3.603638 6.108199 5.427314 22 C 3.911266 4.569722 6.185961 4.754915 2.436670 23 C 5.068173 5.084810 2.796362 5.178935 6.523633 24 C 4.935945 5.559470 7.037318 5.324583 3.581296 25 C 5.633596 3.473874 4.211657 6.558326 6.141743 26 C 6.165647 6.695190 8.331531 6.599626 4.727129 27 C 5.214502 5.811771 7.050174 5.366725 4.117580 28 C 7.356296 7.822920 9.434299 7.673182 5.973911 29 C 6.576288 7.078842 8.319439 6.637631 5.502615 30 C 7.537835 7.995449 9.434203 7.694598 6.303147 31 C 8.912041 9.317584 10.733025 9.000048 7.713593 32 H 1.094573 2.816025 2.629859 2.151242 2.108008 33 H 2.798964 1.093128 3.462963 4.144957 2.576373 34 H 2.760916 1.090029 2.831260 4.230335 3.115541 35 H 2.163581 4.177925 3.541190 1.090941 2.740127 36 H 2.170765 4.235769 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010651 1.093056 2.718625 38 H 3.219036 2.407515 2.731217 3.776475 3.743807 39 H 3.754066 3.871601 2.129349 3.632916 4.938597 40 H 5.147717 5.083965 3.426217 5.620463 6.463348 41 H 5.623712 5.711581 3.426257 5.385124 7.023321 42 H 5.082381 2.871508 3.911001 6.383683 5.610269 43 H 4.945876 5.446543 7.187398 5.796315 3.496817 44 H 6.481442 4.456799 5.009816 7.273568 6.979414 45 H 6.352651 6.870003 8.599406 6.907756 4.857680 46 H 4.559825 5.213351 6.203703 4.604334 3.708124 47 H 8.296551 8.725042 10.418676 8.649074 6.871382 48 H 7.039586 7.512646 8.569146 6.966209 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636049 6.810996 0.000000 19 C 1.384513 2.782517 7.994668 0.000000 20 C 2.757631 1.391010 8.145548 2.424299 0.000000 21 C 3.731620 4.287541 6.816644 4.489363 4.968099 22 C 6.652308 7.287897 1.372822 8.004555 8.553536 23 C 2.367711 2.385564 8.641802 1.386632 1.385719 24 C 7.909690 7.790311 1.469619 9.260205 9.158669 25 C 4.868457 4.321516 7.245396 5.534886 5.046605 26 C 9.121544 9.147840 2.509727 10.486509 10.512987 27 C 8.108508 7.569881 2.479903 9.409005 8.940803 28 C 10.316320 10.141113 3.778348 11.673630 11.519062 29 C 9.428796 8.737543 3.759335 10.712066 10.097864 30 C 10.459664 9.962890 4.270505 11.781731 11.336340 31 C 11.804706 11.180056 5.699207 13.112186 12.543595 32 H 2.737067 3.848254 4.306415 3.965325 4.814163 33 H 4.134940 4.488025 3.615755 5.466169 5.743748 34 H 2.891698 4.127454 4.771065 4.169373 5.121765 35 H 4.557338 3.838198 4.084241 5.576589 4.990192 36 H 3.362621 2.994982 5.340596 4.143299 3.838144 37 H 4.538613 4.624577 4.295105 5.499220 5.569499 38 H 4.017313 2.902305 4.920628 5.072546 4.221582 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865870 8.646626 1.083406 3.410364 41 H 3.841639 2.165542 8.914739 3.399808 1.084098 42 H 3.659531 4.779501 7.089203 4.344945 5.339355 43 H 7.570611 8.327171 2.219003 8.912169 9.579549 44 H 5.755359 4.870740 7.951404 6.316567 5.500898 45 H 9.244941 9.539858 2.743337 10.612681 10.879383 46 H 7.344959 6.609502 2.665949 8.600257 7.968665 47 H 11.248127 11.171495 4.654609 12.614364 12.548301 48 H 9.768608 8.819938 4.627223 10.996837 10.146699 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034201 8.842611 0.000000 24 C 7.809798 2.537811 9.794827 0.000000 25 C 2.087965 7.656285 5.589219 7.938380 0.000000 26 C 8.860974 3.027165 11.096148 1.402481 9.063292 27 C 7.964277 3.773352 9.752132 1.402074 7.737820 28 C 9.897174 4.409801 12.199402 2.423938 9.886092 29 C 9.100201 4.955240 10.985597 2.424430 8.681836 30 C 10.010175 5.216335 12.154663 2.801100 9.716630 31 C 11.236187 6.621423 13.424531 4.229822 10.792565 32 H 4.930139 4.212458 4.835372 5.685514 6.023395 33 H 3.204907 3.814898 6.126655 4.638975 3.869539 34 H 2.645420 4.587724 5.111643 6.034200 4.133731 35 H 6.388387 4.860814 5.730772 4.884348 6.510183 36 H 6.128433 5.779455 4.318529 6.387740 6.558243 37 H 6.990516 4.636663 5.932656 5.352245 7.578214 38 H 3.678114 5.655548 5.122438 5.609581 3.143102 39 H 4.679320 7.269666 3.373134 7.411562 4.271884 40 H 4.997357 8.505797 2.161842 9.976028 6.280264 41 H 5.756646 9.426391 2.144062 9.831601 5.516541 42 H 1.081221 6.931543 5.128237 8.198168 3.147718 43 H 7.601011 1.080640 9.813833 2.947279 8.460976 44 H 3.133525 8.476907 6.176834 8.503723 1.081383 45 H 9.019530 2.730976 11.340579 2.164020 9.448732 46 H 7.351851 4.035937 8.845536 2.145650 7.018506 47 H 10.754790 5.070998 13.190499 3.407457 10.803989 48 H 9.422058 5.897059 11.138260 3.408126 8.776390 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451707 2.452243 1.428722 32 H 6.805452 6.136426 8.072412 7.514958 8.387775 33 H 5.721151 4.944247 6.821118 6.181817 7.024355 34 H 7.062271 6.492087 8.281301 7.799392 8.611965 35 H 6.220041 4.672082 7.159056 5.857723 7.008470 36 H 7.680655 6.352806 8.737935 7.591606 8.703921 37 H 6.509310 5.543269 7.605420 6.793149 7.733968 38 H 6.934320 5.261432 7.787774 6.337009 7.532070 39 H 8.798638 7.011790 9.683941 8.086957 9.371950 40 H 11.143499 10.233296 12.379588 11.563783 12.577504 41 H 11.211140 9.483311 12.144317 10.562408 11.853843 42 H 9.180975 8.514032 10.297824 9.706104 10.541675 43 H 2.920384 4.319171 4.255578 5.319338 5.297541 44 H 9.627784 8.153024 10.338861 8.975446 10.043435 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341362 3.261742 0.000000 34 H 9.973404 2.603375 1.780094 0.000000 35 H 8.249908 3.058834 4.249796 4.735873 0.000000 36 H 9.982293 2.499364 4.712261 4.526214 1.776515 37 H 9.042474 2.476771 4.853561 4.871832 1.774489 38 H 8.699089 4.031752 2.587877 3.459651 3.476232 39 H 10.520376 4.305863 4.524068 4.585746 3.527384 40 H 13.934710 4.492635 6.144181 4.649094 6.449367 41 H 12.998067 5.792903 6.597533 6.122850 5.550067 42 H 11.814114 4.889313 3.590350 2.545344 6.820979 43 H 6.631977 5.145995 4.654045 5.368059 5.917955 44 H 11.022341 6.955344 4.763075 5.185874 7.106254 45 H 4.580463 6.837745 5.915696 7.074715 6.688157 46 H 4.597402 5.567249 4.465539 5.991573 3.809909 47 H 2.673270 8.950977 7.705413 9.117843 8.180198 48 H 2.674341 8.044098 6.679040 8.328929 6.072649 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977428 4.811926 0.000000 39 H 3.143802 4.689569 2.417421 0.000000 40 H 4.950451 6.148075 6.050199 4.949954 0.000000 41 H 4.505076 6.273573 4.772283 2.500856 4.298288 42 H 6.392273 7.163619 4.507814 5.346314 4.632097 43 H 6.816170 5.599046 6.648969 8.330253 9.345332 44 H 7.241573 8.324757 3.667312 4.655983 7.096518 45 H 7.994203 6.725732 7.455403 9.302782 11.180643 46 H 5.517949 4.926116 4.358861 5.995206 9.476987 47 H 9.725450 8.521576 8.815298 10.740895 13.282388 48 H 7.835140 7.203257 6.429974 8.063328 11.906450 41 42 43 44 45 41 H 0.000000 42 H 6.217315 0.000000 43 H 10.471573 7.594983 0.000000 44 H 5.780929 4.164695 9.283699 0.000000 45 H 11.649242 9.216793 2.258560 10.095831 0.000000 46 H 8.464608 7.965571 4.788847 7.408723 4.295500 47 H 13.195285 11.108175 4.705749 11.263799 2.454263 48 H 10.506715 10.117389 6.341167 8.951036 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758248 0.0625999 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7315501056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2336 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3148 588. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000323 -0.000002315 -0.000001817 2 9 0.000000252 -0.000001738 -0.000000439 3 9 -0.000000211 0.000000968 0.000000264 4 8 -0.000000164 0.000001011 0.000000326 5 7 0.000000101 -0.000000826 0.000002235 6 7 0.000000001 -0.000000177 -0.000001103 7 7 -0.000000122 0.000000261 0.000002849 8 7 -0.000000043 -0.000000611 0.000003988 9 7 -0.000000282 0.000001900 -0.000000461 10 6 0.000000130 -0.000000013 0.000000271 11 6 0.000000164 -0.000000292 -0.000001002 12 6 0.000000180 -0.000000931 0.000001098 13 6 -0.000000136 0.000000323 -0.000000148 14 6 -0.000000014 0.000000700 -0.000002164 15 6 0.000000223 -0.000000777 -0.000001092 16 6 0.000000040 -0.000000686 0.000000297 17 6 -0.000000314 0.000001429 0.000000400 18 6 0.000000043 -0.000000903 -0.000001382 19 6 0.000000192 -0.000000411 0.000000107 20 6 -0.000000389 0.000001679 0.000000508 21 6 0.000000163 -0.000001463 0.000002925 22 6 0.000000550 -0.000002079 -0.000001341 23 6 -0.000000101 0.000000852 -0.000000037 24 6 0.000000169 -0.000000251 -0.000001078 25 6 -0.000000355 0.000000075 0.000004077 26 6 0.000000416 -0.000000955 -0.000001243 27 6 -0.000000118 0.000001007 -0.000000949 28 6 0.000000090 -0.000000411 -0.000001097 29 6 -0.000000210 0.000001460 -0.000000472 30 6 -0.000000043 0.000000896 -0.000000848 31 6 -0.000000455 0.000001270 -0.000000583 32 1 0.000000318 -0.000000972 -0.000001521 33 1 0.000000110 -0.000001095 0.000001094 34 1 0.000000291 -0.000001857 0.000000701 35 1 -0.000000195 0.000001521 -0.000001808 36 1 -0.000000097 0.000001172 -0.000002030 37 1 0.000000001 0.000000557 -0.000003007 38 1 -0.000000298 0.000001190 0.000001351 39 1 -0.000000383 0.000002140 0.000000638 40 1 0.000000182 -0.000001144 -0.000000207 41 1 -0.000000512 0.000002586 0.000000661 42 1 0.000000240 -0.000002188 0.000002749 43 1 0.000000658 -0.000002789 -0.000001609 44 1 -0.000000360 0.000000863 0.000004607 45 1 0.000000405 -0.000001898 -0.000001613 46 1 -0.000000200 0.000001404 -0.000000517 47 1 0.000000223 -0.000000900 -0.000001314 48 1 -0.000000463 0.000002417 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004607 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000055 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= 0.00D+00 DEPred=-1.62D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 -1 0 Eigenvalues --- 0.00077 0.00192 0.00292 0.00327 0.00462 Eigenvalues --- 0.00563 0.00970 0.01189 0.01475 0.01612 Eigenvalues --- 0.01828 0.01902 0.01946 0.02071 0.02084 Eigenvalues --- 0.02134 0.02140 0.02151 0.02174 0.02195 Eigenvalues --- 0.02197 0.02208 0.02212 0.02238 0.02249 Eigenvalues --- 0.02266 0.02272 0.02278 0.02306 0.02460 Eigenvalues --- 0.02516 0.02589 0.02860 0.02931 0.03852 Eigenvalues --- 0.04680 0.04937 0.05501 0.05610 0.05687 Eigenvalues --- 0.05766 0.05830 0.06371 0.06598 0.06795 Eigenvalues --- 0.07327 0.08037 0.08469 0.09324 0.11750 Eigenvalues --- 0.13497 0.14558 0.15871 0.15978 0.15984 Eigenvalues --- 0.16002 0.16004 0.16008 0.16009 0.16030 Eigenvalues --- 0.16039 0.16076 0.16118 0.16949 0.17384 Eigenvalues --- 0.17604 0.18804 0.20022 0.21961 0.22383 Eigenvalues --- 0.22723 0.23160 0.23509 0.23786 0.24187 Eigenvalues --- 0.24504 0.24727 0.24963 0.24994 0.25050 Eigenvalues --- 0.25260 0.25760 0.25862 0.26509 0.27420 Eigenvalues --- 0.28607 0.29232 0.29908 0.30679 0.31806 Eigenvalues --- 0.32421 0.33023 0.34339 0.34447 0.34469 Eigenvalues --- 0.34544 0.34803 0.34808 0.35164 0.35193 Eigenvalues --- 0.35405 0.35422 0.35463 0.35506 0.35562 Eigenvalues --- 0.35632 0.35695 0.35865 0.36035 0.36223 Eigenvalues --- 0.37149 0.41269 0.41982 0.42457 0.42909 Eigenvalues --- 0.43024 0.44870 0.45256 0.45817 0.46465 Eigenvalues --- 0.46790 0.47329 0.47592 0.47731 0.47870 Eigenvalues --- 0.48834 0.49029 0.50332 0.51045 0.52686 Eigenvalues --- 0.53658 0.54509 0.56484 0.57689 0.61731 Eigenvalues --- 0.65885 0.67455 1.26277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.70038541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55905 0.44095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 0.00000 1.56303 A2 1.87064 0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94539 A26 1.90676 0.00000 -0.00000 0.00000 0.00000 1.90676 A27 2.14776 0.00000 -0.00000 0.00000 0.00000 2.14776 A28 2.10566 -0.00000 -0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 -0.00000 0.00000 0.00000 1.89180 A36 1.98246 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0.00000 1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 -0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 0.00000 -0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 -0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 -0.00000 0.00000 0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A68 2.15755 -0.00000 -0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 -0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 -0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 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0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 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=-6.732131D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709237 2.571372 2 9 0 -3.564339 -1.101396 1.742714 3 9 0 -7.000646 -1.092431 -1.427768 4 8 0 -0.861639 0.273352 -1.259772 5 7 0 -2.120117 2.033936 0.719884 6 7 0 1.546560 -1.026228 0.237134 7 7 0 -1.816572 2.732728 -0.393765 8 7 0 -3.499056 3.732971 0.722380 9 7 0 8.638088 0.955642 -1.671421 10 6 0 -1.551100 -0.214855 -0.139017 11 6 0 -0.886719 -1.567955 0.262914 12 6 0 -1.421567 0.801594 1.018309 13 6 0 -3.028169 -0.455070 -0.473508 14 6 0 -0.802794 -2.519036 -0.932064 15 6 0 0.476097 -1.389242 0.874513 16 6 0 -3.962145 -0.883095 0.470031 17 6 0 -3.505819 -0.255407 -1.770192 18 6 0 2.646863 -0.972219 1.061827 19 6 0 -5.298106 -1.104240 0.181624 20 6 0 -4.838124 -0.464446 -2.111039 21 6 0 -3.125374 2.640809 1.368313 22 6 0 2.399016 -1.310537 2.369021 23 6 0 -5.713724 -0.885742 -1.123086 24 6 0 3.941213 -0.567677 0.495448 25 6 0 -2.673286 3.739750 -0.348527 26 6 0 5.121322 -0.598886 1.252629 27 6 0 4.005422 -0.137044 -0.837310 28 6 0 6.329463 -0.207875 0.701069 29 6 0 5.208907 0.255608 -1.400077 30 6 0 6.380274 0.223308 -0.632154 31 6 0 7.625045 0.627014 -1.205577 32 1 0 -1.531934 -2.012252 1.027367 33 1 0 -0.362472 1.029555 1.164193 34 1 0 -1.834820 0.404881 1.945673 35 1 0 -0.143709 -2.105430 -1.696713 36 1 0 -1.792602 -2.678734 -1.367352 37 1 0 -0.405871 -3.486442 -0.613712 38 1 0 -1.052409 1.228948 -1.322039 39 1 0 -2.797158 0.066056 -2.525139 40 1 0 -5.986650 -1.434930 0.949946 41 1 0 -5.197069 -0.306501 -3.121723 42 1 0 -3.540264 2.262332 2.292251 43 1 0 3.081814 -1.342799 3.205997 44 1 0 -2.693222 4.502188 -1.115130 45 1 0 5.103094 -0.937959 2.283158 46 1 0 3.093026 -0.114468 -1.422623 47 1 0 7.237091 -0.236624 1.294422 48 1 0 5.248651 0.588903 -2.431709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432253 0.000000 3 F 8.740797 4.675493 0.000000 4 O 4.603960 4.267252 6.291342 0.000000 5 N 5.065613 3.600316 6.181111 2.932995 0.000000 6 N 2.560129 5.328575 8.708100 3.119144 4.800226 7 N 5.924156 4.724377 6.525000 2.776760 1.349319 8 N 7.146079 4.941300 6.337883 4.780571 2.188195 9 N 9.347201 12.836937 15.774154 9.533089 11.073392 10 C 3.855026 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663264 2.955945 6.379400 2.404623 1.447652 13 C 5.009698 2.369991 4.134902 2.417160 2.905838 14 C 3.915621 4.097593 6.379207 2.812167 5.019345 15 C 1.747908 4.142675 7.828811 3.018101 4.299115 16 C 5.222583 1.351158 3.588586 3.733996 3.458983 17 C 6.249027 3.613811 3.609941 2.744413 3.655371 18 C 2.535927 6.249746 9.964284 4.387580 5.646060 19 C 6.528533 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652268 21 C 5.946974 3.786419 6.064064 4.199545 1.341379 22 C 1.711330 5.999800 10.139862 5.129201 5.858985 23 C 7.487973 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627178 11.121978 5.182230 6.599885 25 C 7.065159 5.348267 6.575771 4.016011 2.087414 26 C 4.701655 8.713978 12.424581 6.547425 7.723601 27 C 4.970654 8.055296 11.063224 4.902569 6.682831 28 C 6.075740 9.988530 13.527978 7.469165 8.741938 29 C 6.288125 9.417454 12.283776 6.072193 7.833982 30 C 6.762371 10.309712 13.468971 7.269230 8.795625 31 C 8.187135 11.699664 14.728091 8.494222 10.032696 32 H 2.769455 2.339241 6.064699 3.302164 4.100262 33 H 3.272971 3.889420 7.435484 2.587782 2.072560 34 H 3.395208 2.302455 6.348842 3.352500 2.058586 35 H 4.378025 4.953631 6.936576 2.522885 5.184640 36 H 4.785779 3.911465 5.444606 3.097270 5.164599 37 H 3.825260 4.606203 7.062933 3.842027 5.932259 38 H 5.199028 4.597065 6.386039 0.976439 2.440789 39 H 6.456627 4.490666 4.496179 2.321715 3.855011 40 H 6.931667 2.570470 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450066 42 H 5.850895 3.408407 6.088285 4.873186 2.131038 43 H 2.446998 6.809613 11.099119 6.172994 6.681556 44 H 8.000505 6.350297 7.067630 4.610712 3.128576 45 H 4.433103 8.685804 12.660780 7.042561 7.965599 46 H 4.898829 7.437331 10.140939 3.976971 6.031818 47 H 6.776344 10.845261 14.520877 8.507256 9.645873 48 H 7.111680 9.897056 12.404840 6.229659 8.143672 6 7 8 9 10 6 N 0.000000 7 N 5.083152 0.000000 8 N 6.952962 2.253224 0.000000 9 N 7.606587 10.681308 12.678884 0.000000 10 C 3.224176 2.970457 4.485740 10.370047 0.000000 11 C 2.492986 4.448790 5.927498 10.041521 1.560074 12 C 3.572247 2.424718 3.605066 10.414175 1.545752 13 C 4.664695 3.411214 4.380818 11.812140 1.533402 14 C 3.019099 5.375735 7.006754 10.087135 2.549144 15 C 1.297660 4.884209 6.485526 8.865571 2.552637 16 C 5.515483 4.292296 4.646094 12.912499 2.575000 17 C 5.490906 3.698251 4.703203 12.204543 2.546233 18 C 1.376119 5.980605 7.747668 6.861637 4.431537 19 C 6.845336 5.212915 5.189182 14.208955 3.864437 20 C 6.825958 4.722365 5.238289 13.557957 3.841314 21 C 6.045965 2.196891 1.322757 12.266165 3.592380 22 C 2.313537 6.461590 7.933198 7.770892 4.805641 23 C 7.387940 5.367777 5.444539 14.479844 4.329657 24 C 2.451807 6.695928 8.596783 5.392259 5.540084 25 C 6.392546 1.322913 1.352326 11.723842 4.116077 26 C 3.740692 7.870491 9.662146 4.830556 6.826812 27 C 2.826850 6.505993 8.586434 4.832318 5.600768 28 C 4.874536 8.729472 10.589169 3.508879 7.925217 29 C 4.211455 7.517057 9.613818 3.510407 6.892699 30 C 5.067721 8.575681 10.571360 2.591161 7.958760 31 C 6.462399 9.707584 11.709381 1.162439 9.276202 32 H 3.327737 4.961398 6.080311 10.932575 2.142769 33 H 2.954672 2.728083 4.164350 9.436962 2.158644 34 H 4.049803 3.300329 3.916926 11.093625 2.193285 35 H 2.785938 5.282416 7.155229 9.300041 2.825145 36 H 4.056495 5.498397 6.956215 11.049906 2.763663 37 H 3.254009 6.380950 7.966985 10.131340 3.498595 38 H 3.777761 1.925355 4.054117 9.700644 1.932045 39 H 5.262235 3.551823 4.948263 11.501523 2.706502 40 H 7.577889 6.046858 5.739958 15.048899 4.727424 41 H 7.568121 5.301550 5.829040 13.968104 4.711478 42 H 6.396398 3.225999 2.151504 12.873632 4.000537 43 H 3.357286 7.318633 8.674079 7.742365 5.824540 44 H 7.097024 2.102349 2.148838 11.886380 4.950528 45 H 4.104016 8.277780 9.912144 5.632104 7.118153 46 H 2.444925 5.767948 7.928390 5.652853 4.819297 47 H 5.841530 9.676561 11.460792 3.490060 8.904353 48 H 4.841162 7.659410 9.816100 3.492967 7.220739 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069613 0.000000 15 C 1.504414 2.901994 3.869073 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824091 4.485286 17 C 3.565948 3.638282 1.396210 3.623923 4.912810 18 C 3.671426 4.438517 5.901753 4.274153 2.218382 19 C 4.436437 4.399977 2.450151 4.842497 5.822607 20 C 4.739935 4.802972 2.440806 4.679231 6.165202 21 C 4.893585 2.531437 3.603640 6.108200 5.427315 22 C 3.911266 4.569723 6.185962 4.754915 2.436670 23 C 5.068174 5.084810 2.796362 5.178935 6.523635 24 C 4.935945 5.559469 7.037317 5.324584 3.581296 25 C 5.633597 3.473874 4.211659 6.558327 6.141742 26 C 6.165646 6.695196 8.331532 6.599622 4.727129 27 C 5.214504 5.811762 7.050170 5.366732 4.117581 28 C 7.356296 7.822924 9.434300 7.673179 5.973910 29 C 6.576289 7.078833 8.319436 6.637638 5.502616 30 C 7.537835 7.995446 9.434201 7.694599 6.303147 31 C 8.912041 9.317582 10.733023 9.000050 7.713593 32 H 1.094573 2.816025 2.629860 2.151243 2.108008 33 H 2.798964 1.093128 3.462963 4.144957 2.576372 34 H 2.760916 1.090029 2.831260 4.230335 3.115542 35 H 2.163581 4.177925 3.541191 1.090941 2.740126 36 H 2.170765 4.235768 2.696343 1.093023 3.440312 37 H 2.163395 4.699190 4.010651 1.093055 2.718626 38 H 3.219036 2.407516 2.731217 3.776475 3.743807 39 H 3.754066 3.871601 2.129349 3.632915 4.938596 40 H 5.147719 5.083965 3.426217 5.620464 6.463350 41 H 5.623713 5.711581 3.426257 5.385125 7.023322 42 H 5.082382 2.871508 3.911002 6.383684 5.610270 43 H 4.945876 5.446544 7.187400 5.796314 3.496817 44 H 6.481442 4.456799 5.009817 7.273569 6.979413 45 H 6.352649 6.870014 8.599409 6.907747 4.857678 46 H 4.559828 5.213336 6.203697 4.604347 3.708126 47 H 8.296550 8.725049 10.418678 8.649069 6.871381 48 H 7.039588 7.512634 8.569141 6.966219 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636050 6.810995 0.000000 19 C 1.384513 2.782517 7.994669 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731621 4.287542 6.816643 4.489364 4.968100 22 C 6.652310 7.287898 1.372822 8.004558 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909690 7.790309 1.469619 9.260205 9.158667 25 C 4.868458 4.321518 7.245394 5.534887 5.046606 26 C 9.121546 9.147840 2.509727 10.486511 10.512987 27 C 8.108506 7.569876 2.479904 9.409003 8.940799 28 C 10.316322 10.141113 3.778348 11.673631 11.519061 29 C 9.428794 8.737538 3.759335 10.712063 10.097860 30 C 10.459664 9.962888 4.270505 11.781731 11.336338 31 C 11.804705 11.180053 5.699207 13.112185 12.543593 32 H 2.737069 3.848255 4.306414 3.965328 4.814166 33 H 4.134941 4.488025 3.615754 5.466169 5.743748 34 H 2.891697 4.127453 4.771066 4.169372 5.121765 35 H 4.557339 3.838199 4.084239 5.576589 4.990193 36 H 3.362620 2.994981 5.340595 4.143299 3.838144 37 H 4.538612 4.624577 4.295106 5.499219 5.569498 38 H 4.017313 2.902304 4.920627 5.072545 4.221580 39 H 3.350989 1.084197 6.601645 3.866640 2.149059 40 H 2.152548 3.865870 8.646628 1.083406 3.410365 41 H 3.841639 2.165542 8.914738 3.399809 1.084098 42 H 3.659533 4.779502 7.089204 4.344947 5.339356 43 H 7.570614 8.327172 2.219003 8.912172 9.579551 44 H 5.755360 4.870742 7.951401 6.316568 5.500899 45 H 9.244945 9.539859 2.743336 10.612684 10.879384 46 H 7.344955 6.609495 2.665950 8.600253 7.968660 47 H 11.248130 11.171496 4.654609 12.614366 12.548301 48 H 9.768605 8.819932 4.627223 10.996833 10.146694 21 22 23 24 25 21 C 0.000000 22 C 6.865379 0.000000 23 C 5.034202 8.842613 0.000000 24 C 7.809797 2.537811 9.794827 0.000000 25 C 2.087964 7.656285 5.589220 7.938376 0.000000 26 C 8.860982 3.027165 11.096149 1.402481 9.063298 27 C 7.964264 3.773351 9.752129 1.402074 7.737802 28 C 9.897179 4.409801 12.199402 2.423938 9.886095 29 C 9.100187 4.955239 10.985594 2.424430 8.681818 30 C 10.010171 5.216334 12.154662 2.801100 9.716622 31 C 11.236181 6.621422 13.424529 4.229822 10.792556 32 H 4.930139 4.212458 4.835374 5.685514 6.023396 33 H 3.204907 3.814899 6.126655 4.638974 3.869539 34 H 2.645420 4.587728 5.111642 6.034201 4.133730 35 H 6.388388 4.860812 5.730773 4.884347 6.510184 36 H 6.128433 5.779455 4.318529 6.387739 6.558243 37 H 6.990516 4.636663 5.932656 5.352248 7.578214 38 H 3.678115 5.655548 5.122436 5.609579 3.143102 39 H 4.679321 7.269665 3.373134 7.411559 4.271886 40 H 4.997358 8.505800 2.161842 9.976030 6.280265 41 H 5.756647 9.426391 2.144062 9.831599 5.516542 42 H 1.081221 6.931546 5.128238 8.198167 3.147717 43 H 7.601013 1.080640 9.813835 2.947279 8.460976 44 H 3.133524 8.476907 6.176835 8.503718 1.081383 45 H 9.019546 2.730976 11.340582 2.164020 9.448747 46 H 7.351828 4.035937 8.845532 2.145650 7.018478 47 H 10.754801 5.070998 13.190501 3.407457 10.803999 48 H 9.422036 5.897058 11.138256 3.408126 8.776364 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136427 8.072411 7.514959 8.387775 33 H 5.721157 4.944236 6.821123 6.181808 7.024352 34 H 7.062278 6.492080 8.281306 7.799386 8.611964 35 H 6.220036 4.672088 7.159052 5.857729 7.008471 36 H 7.680651 6.352812 8.737932 7.591611 8.703922 37 H 6.509306 5.543281 7.605417 6.793161 7.733973 38 H 6.934323 5.261421 7.787776 6.336999 7.532067 39 H 8.798636 7.011784 9.683939 8.086951 9.371946 40 H 11.143502 10.233294 12.379590 11.563781 12.577504 41 H 11.211139 9.483307 12.144316 10.562404 11.853840 42 H 9.180983 8.514020 10.297830 9.706092 10.541671 43 H 2.920384 4.319169 4.255577 5.319337 5.297540 44 H 9.627789 8.153005 10.338864 8.975426 10.043426 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341359 3.261741 0.000000 34 H 9.973403 2.603374 1.780094 0.000000 35 H 8.249909 3.058834 4.249797 4.735873 0.000000 36 H 9.982295 2.499365 4.712261 4.526212 1.776515 37 H 9.042479 2.476771 4.853561 4.871831 1.774489 38 H 8.699085 4.031753 2.587879 3.459652 3.476233 39 H 10.520372 4.305864 4.524069 4.585745 3.527384 40 H 13.934710 4.492638 6.144182 4.649094 6.449368 41 H 12.998064 5.792905 6.597533 6.122849 5.550067 42 H 11.814109 4.889314 3.590350 2.545345 6.820980 43 H 6.631975 5.145995 4.654045 5.368062 5.917953 44 H 11.022330 6.955344 4.763075 5.185874 7.106256 45 H 4.580463 6.837742 5.915709 7.074728 6.688147 46 H 4.597401 5.567252 4.465521 5.991561 3.809922 47 H 2.673270 8.950976 7.705422 9.117852 8.180191 48 H 2.674341 8.044100 6.679026 8.328919 6.072660 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977426 4.811926 0.000000 39 H 3.143800 4.689568 2.417419 0.000000 40 H 4.950451 6.148075 6.050198 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392273 7.163619 4.507815 5.346315 4.632099 43 H 6.816170 5.599047 6.648969 8.330252 9.345336 44 H 7.241573 8.324758 3.667312 4.655985 7.096519 45 H 7.994194 6.725721 7.455411 9.302782 11.180647 46 H 5.517959 4.926137 4.358843 5.995198 9.476984 47 H 9.725445 8.521570 8.815303 10.740894 13.282392 48 H 7.835148 7.203275 6.429959 8.063321 11.906447 41 42 43 44 45 41 H 0.000000 42 H 6.217316 0.000000 43 H 10.471574 7.594986 0.000000 44 H 5.780930 4.164694 9.283698 0.000000 45 H 11.649242 9.216810 2.258562 10.095846 0.000000 46 H 8.464602 7.965551 4.788845 7.408693 4.295500 47 H 13.195285 11.108187 4.705748 11.263808 2.454264 48 H 10.506709 10.117370 6.341165 8.951006 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758247 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7315066739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2787 2535. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000478 -0.000002308 -0.000001665 2 9 0.000000339 -0.000001723 -0.000000399 3 9 -0.000000198 0.000000983 0.000000261 4 8 -0.000000213 0.000001100 0.000000457 5 7 0.000000028 -0.000000774 0.000002260 6 7 0.000000101 -0.000000105 -0.000001118 7 7 -0.000000162 0.000000260 0.000002824 8 7 -0.000000019 -0.000000769 0.000004011 9 7 -0.000000249 0.000001885 -0.000000510 10 6 0.000000010 0.000000034 0.000000133 11 6 0.000000103 -0.000000250 -0.000001160 12 6 0.000000119 -0.000000970 0.000001035 13 6 -0.000000085 0.000000295 0.000000138 14 6 -0.000000036 0.000000759 -0.000002081 15 6 0.000000178 -0.000000849 -0.000001197 16 6 0.000000104 -0.000000649 0.000000040 17 6 -0.000000286 0.000001441 0.000000433 18 6 0.000000159 -0.000000902 -0.000001264 19 6 0.000000128 -0.000000395 -0.000000004 20 6 -0.000000348 0.000001684 0.000000473 21 6 0.000000138 -0.000001416 0.000003017 22 6 0.000000480 -0.000002064 -0.000001460 23 6 -0.000000149 0.000000774 0.000000138 24 6 0.000000115 -0.000000292 -0.000001099 25 6 -0.000000255 0.000000166 0.000003943 26 6 0.000000293 -0.000000935 -0.000001289 27 6 -0.000000115 0.000000922 -0.000000742 28 6 0.000000157 -0.000000335 -0.000001269 29 6 -0.000000118 0.000001466 -0.000000488 30 6 -0.000000035 0.000000849 -0.000000817 31 6 -0.000000505 0.000001299 -0.000000482 32 1 0.000000240 -0.000000999 -0.000001499 33 1 0.000000146 -0.000001089 0.000001076 34 1 0.000000301 -0.000001878 0.000000746 35 1 -0.000000192 0.000001520 -0.000001802 36 1 -0.000000115 0.000001151 -0.000002051 37 1 0.000000037 0.000000527 -0.000003004 38 1 -0.000000263 0.000001124 0.000001389 39 1 -0.000000420 0.000002145 0.000000612 40 1 0.000000199 -0.000001130 -0.000000238 41 1 -0.000000503 0.000002590 0.000000667 42 1 0.000000275 -0.000002245 0.000002729 43 1 0.000000590 -0.000002792 -0.000001641 44 1 -0.000000363 0.000000867 0.000004600 45 1 0.000000403 -0.000001864 -0.000001610 46 1 -0.000000242 0.000001383 -0.000000532 47 1 0.000000189 -0.000000874 -0.000001335 48 1 -0.000000440 0.000002382 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004600 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000027 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= 1.82D-11 DEPred=-6.73D-12 R=-2.70D+00 Trust test=-2.70D+00 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00056 0.00161 0.00296 0.00355 0.00560 Eigenvalues --- 0.00572 0.00971 0.01231 0.01484 0.01608 Eigenvalues --- 0.01828 0.01928 0.01974 0.02071 0.02084 Eigenvalues --- 0.02135 0.02144 0.02161 0.02176 0.02196 Eigenvalues --- 0.02197 0.02210 0.02212 0.02239 0.02252 Eigenvalues --- 0.02265 0.02275 0.02282 0.02304 0.02460 Eigenvalues --- 0.02518 0.02582 0.02854 0.02906 0.03887 Eigenvalues --- 0.04836 0.04938 0.05513 0.05620 0.05683 Eigenvalues --- 0.05768 0.05847 0.06385 0.06602 0.06834 Eigenvalues --- 0.07465 0.08175 0.08468 0.09370 0.12336 Eigenvalues --- 0.13899 0.14656 0.15870 0.15979 0.16000 Eigenvalues --- 0.16003 0.16006 0.16008 0.16015 0.16031 Eigenvalues --- 0.16060 0.16078 0.16150 0.16992 0.17279 Eigenvalues --- 0.17627 0.18910 0.20260 0.21967 0.22394 Eigenvalues --- 0.22744 0.23174 0.23506 0.23936 0.24191 Eigenvalues --- 0.24438 0.24697 0.24948 0.25014 0.25101 Eigenvalues --- 0.25235 0.25757 0.25867 0.26476 0.27370 Eigenvalues --- 0.28603 0.29228 0.29885 0.30534 0.31952 Eigenvalues --- 0.32558 0.33173 0.34311 0.34456 0.34460 Eigenvalues --- 0.34503 0.34783 0.34914 0.35157 0.35287 Eigenvalues --- 0.35406 0.35422 0.35459 0.35504 0.35552 Eigenvalues --- 0.35622 0.35687 0.35870 0.36026 0.36227 Eigenvalues --- 0.36980 0.41480 0.42102 0.42555 0.42762 Eigenvalues --- 0.43066 0.44698 0.45119 0.45780 0.46436 Eigenvalues --- 0.46754 0.47157 0.47646 0.47776 0.47914 Eigenvalues --- 0.48793 0.48857 0.50343 0.51053 0.53008 Eigenvalues --- 0.53677 0.54465 0.56763 0.57565 0.61756 Eigenvalues --- 0.66003 0.67205 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-8.34926153D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77930 0.22070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 -0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 -0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 0.00000 -0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.854029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709264 2.571363 2 9 0 -3.564334 -1.101391 1.742717 3 9 0 -7.000653 -1.092418 -1.427751 4 8 0 -0.861641 0.273342 -1.259781 5 7 0 -2.120103 2.033934 0.719876 6 7 0 1.546556 -1.026232 0.237132 7 7 0 -1.816561 2.732721 -0.393776 8 7 0 -3.499030 3.732978 0.722378 9 7 0 8.638078 0.955674 -1.671407 10 6 0 -1.551099 -0.214861 -0.139023 11 6 0 -0.886722 -1.567963 0.262908 12 6 0 -1.421558 0.801589 1.018301 13 6 0 -3.028170 -0.455071 -0.473508 14 6 0 -0.802800 -2.519044 -0.932069 15 6 0 0.476095 -1.389254 0.874508 16 6 0 -3.962145 -0.883091 0.470035 17 6 0 -3.505825 -0.255409 -1.770191 18 6 0 2.646860 -0.972228 1.061826 19 6 0 -5.298108 -1.104231 0.181634 20 6 0 -4.838131 -0.464444 -2.111032 21 6 0 -3.125351 2.640815 1.368311 22 6 0 2.399013 -1.310559 2.369016 23 6 0 -5.713730 -0.885734 -1.123075 24 6 0 3.941208 -0.567678 0.495450 25 6 0 -2.673268 3.739749 -0.348535 26 6 0 5.121315 -0.598874 1.252635 27 6 0 4.005419 -0.137049 -0.837309 28 6 0 6.329455 -0.207854 0.701078 29 6 0 5.208903 0.255611 -1.400073 30 6 0 6.380267 0.223324 -0.632146 31 6 0 7.625036 0.627039 -1.205565 32 1 0 -1.531939 -2.012258 1.027361 33 1 0 -0.362462 1.029545 1.164181 34 1 0 -1.834809 0.404879 1.945666 35 1 0 -0.143712 -2.105442 -1.696718 36 1 0 -1.792607 -2.678739 -1.367359 37 1 0 -0.405881 -3.486452 -0.613717 38 1 0 -1.052407 1.228938 -1.322048 39 1 0 -2.797165 0.066050 -2.525141 40 1 0 -5.986650 -1.434917 0.949960 41 1 0 -5.197080 -0.306500 -3.121715 42 1 0 -3.540238 2.262343 2.292253 43 1 0 3.081812 -1.342829 3.205992 44 1 0 -2.693204 4.502185 -1.115139 45 1 0 5.103086 -0.937942 2.283166 46 1 0 3.093025 -0.114483 -1.422625 47 1 0 7.237080 -0.236593 1.294435 48 1 0 5.248647 0.588903 -2.431706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603968 4.267252 6.291342 0.000000 5 N 5.065622 3.600316 6.181113 2.932995 0.000000 6 N 2.560129 5.328568 8.708100 3.119143 4.800214 7 N 5.924167 4.724376 6.524999 2.776758 1.349319 8 N 7.146087 4.941304 6.337891 4.780572 2.188195 9 N 9.347201 12.836924 15.774155 9.533083 11.073361 10 C 3.855031 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361181 2.389480 3.834542 12 C 3.663272 2.955944 6.379400 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417160 2.905839 14 C 3.915616 4.097597 6.379213 2.812166 5.019345 15 C 1.747908 4.142670 7.828810 3.018104 4.299113 16 C 5.222580 1.351158 3.588586 3.733996 3.458984 17 C 6.249028 3.613811 3.609941 2.744413 3.655373 18 C 2.535926 6.249738 9.964283 4.387582 5.646050 19 C 6.528529 2.333015 2.342845 4.863911 4.498611 20 C 7.393881 4.108485 2.353237 4.132969 4.652270 21 C 5.946981 3.786422 6.064071 4.199546 1.341379 22 C 1.711330 5.999792 10.139859 5.129208 5.858985 23 C 7.487970 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627168 11.121978 5.182230 6.599867 25 C 7.065169 5.348268 6.575774 4.016011 2.087414 26 C 4.701655 8.713966 12.424579 6.547423 7.723577 27 C 4.970654 8.055288 11.063227 4.902568 6.682815 28 C 6.075740 9.988517 13.527976 7.469162 8.741910 29 C 6.288125 9.417445 12.283778 6.072190 7.833961 30 C 6.762371 10.309701 13.468971 7.269226 8.795599 31 C 8.187135 11.699652 14.728092 8.494217 10.032667 32 H 2.769453 2.339240 6.064695 3.302164 4.100263 33 H 3.272983 3.889419 7.435484 2.587782 2.072560 34 H 3.395213 2.302454 6.348841 3.352500 2.058586 35 H 4.378021 4.953634 6.936585 2.522884 5.184639 36 H 4.785775 3.911472 5.444612 3.097265 5.164600 37 H 3.825252 4.606205 7.062936 3.842026 5.932258 38 H 5.199038 4.597065 6.386040 0.976439 2.440789 39 H 6.456630 4.490666 4.496179 2.321715 3.855012 40 H 6.931661 2.570471 2.607492 5.836680 5.199621 41 H 8.349398 5.192342 2.596162 4.753845 5.450068 42 H 5.850900 3.408413 6.088294 4.873188 2.131038 43 H 2.446997 6.809605 11.099116 6.173002 6.681558 44 H 8.000515 6.350297 7.067633 4.610711 3.128576 45 H 4.433104 8.685792 12.660777 7.042560 7.965575 46 H 4.898829 7.437325 10.140943 3.976972 6.031808 47 H 6.776345 10.845247 14.520874 8.507252 9.645843 48 H 7.111680 9.897048 12.404843 6.229655 8.143652 6 7 8 9 10 6 N 0.000000 7 N 5.083142 0.000000 8 N 6.952948 2.253224 0.000000 9 N 7.606586 10.681278 12.678841 0.000000 10 C 3.224172 2.970456 4.485742 10.370037 0.000000 11 C 2.492986 4.448788 5.927499 10.041521 1.560074 12 C 3.572234 2.424718 3.605066 10.414151 1.545752 13 C 4.664692 3.411213 4.380823 11.812134 1.533402 14 C 3.019104 5.375733 7.006757 10.087143 2.549144 15 C 1.297660 4.884208 6.485524 8.865571 2.552638 16 C 5.515480 4.292295 4.646100 12.912492 2.575000 17 C 5.490907 3.698250 4.703209 12.204542 2.546233 18 C 1.376119 5.980598 7.747655 6.861637 4.431535 19 C 6.845333 5.212914 5.189188 14.208949 3.864437 20 C 6.825959 4.722364 5.238297 13.557958 3.841314 21 C 6.045951 2.196891 1.322757 12.266126 3.592382 22 C 2.313537 6.461593 7.933195 7.770892 4.805642 23 C 7.387940 5.367776 5.444547 14.479842 4.329657 24 C 2.451807 6.695914 8.596760 5.392259 5.540079 25 C 6.392534 1.322913 1.352326 11.723805 4.116077 26 C 3.740693 7.870471 9.662115 4.830556 6.826806 27 C 2.826849 6.505978 8.586413 4.832317 5.600763 28 C 4.874537 8.729448 10.589133 3.508878 7.925209 29 C 4.211454 7.517037 9.613791 3.510406 6.892693 30 C 5.067721 8.575656 10.571325 2.591161 7.958752 31 C 6.462399 9.707556 11.709341 1.162439 9.276193 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954656 2.728084 4.164349 9.436934 2.158644 34 H 4.049790 3.300329 3.916926 11.093600 2.193285 35 H 2.785942 5.282414 7.155231 9.300048 2.825146 36 H 4.056498 5.498394 6.956220 11.049914 2.763663 37 H 3.254018 6.380948 7.966988 10.131356 3.498595 38 H 3.777756 1.925354 4.054117 9.700630 1.932045 39 H 5.262238 3.551822 4.948269 11.501525 2.706502 40 H 7.577885 6.046857 5.739964 15.048893 4.727424 41 H 7.568123 5.301549 5.829048 13.968109 4.711478 42 H 6.396383 3.225999 2.151505 12.873591 4.000539 43 H 3.357286 7.318639 8.674078 7.742366 5.824542 44 H 7.097013 2.102349 2.148838 11.886341 4.950528 45 H 4.104017 8.277759 9.912112 5.632104 7.118148 46 H 2.444922 5.767940 7.928378 5.652853 4.819294 47 H 5.841531 9.676533 11.460751 3.490059 8.904345 48 H 4.841161 7.659392 9.816075 3.492966 7.220733 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824095 4.485283 17 C 3.565948 3.638282 1.396210 3.623925 4.912811 18 C 3.671426 4.438507 5.901751 4.274156 2.218382 19 C 4.436437 4.399977 2.450151 4.842502 5.822605 20 C 4.739935 4.802972 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603645 6.108203 5.427312 22 C 3.911266 4.569722 6.185961 4.754914 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935946 5.559454 7.037315 5.324589 3.581297 25 C 5.633597 3.473874 4.211661 6.558327 6.141741 26 C 6.165647 6.695177 8.331528 6.599630 4.727129 27 C 5.214503 5.811747 7.050168 5.366735 4.117580 28 C 7.356297 7.822902 9.434295 7.673188 5.973911 29 C 6.576289 7.078816 8.319433 6.637643 5.502615 30 C 7.537835 7.995426 9.434197 7.694607 6.303147 31 C 8.912041 9.317559 10.733018 9.000058 7.713592 32 H 1.094573 2.816026 2.629858 2.151243 2.108008 33 H 2.798963 1.093128 3.462963 4.144955 2.576369 34 H 2.760915 1.090029 2.831259 4.230335 3.115537 35 H 2.163581 4.177924 3.541196 1.090941 2.740125 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731217 3.776474 3.743809 39 H 3.754066 3.871601 2.129349 3.632916 4.938598 40 H 5.147719 5.083965 3.426217 5.620469 6.463347 41 H 5.623713 5.711581 3.426257 5.385128 7.023323 42 H 5.082384 2.871508 3.911008 6.383689 5.610266 43 H 4.945875 5.446545 7.187399 5.796312 3.496817 44 H 6.481442 4.456799 5.009818 7.273569 6.979413 45 H 6.352651 6.869995 8.599404 6.907757 4.857680 46 H 4.559826 5.213325 6.203696 4.604347 3.708124 47 H 8.296551 8.725026 10.418672 8.649079 6.871382 48 H 7.039587 7.512617 8.569138 6.966223 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287548 6.816629 4.489370 4.968107 22 C 6.652306 7.287899 1.372822 8.004553 8.553537 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909685 7.790310 1.469619 9.260201 9.158669 25 C 4.868460 4.321521 7.245385 5.534890 5.046610 26 C 9.121539 9.147840 2.509727 10.486505 10.512987 27 C 8.108502 7.569878 2.479903 9.409001 8.940802 28 C 10.316314 10.141112 3.778348 11.673625 11.519062 29 C 9.428789 8.737540 3.759335 10.712060 10.097863 30 C 10.459657 9.962888 4.270505 11.781726 11.336339 31 C 11.804697 11.180052 5.699207 13.112180 12.543594 32 H 2.737066 3.848252 4.306415 3.965324 4.814162 33 H 4.134940 4.488026 3.615742 5.466169 5.743748 34 H 2.891696 4.127453 4.771054 4.169371 5.121764 35 H 4.557345 3.838206 4.084241 5.576597 4.990201 36 H 3.362627 2.994982 5.340598 4.143307 3.838147 37 H 4.538614 4.624578 4.295112 5.499222 5.569500 38 H 4.017313 2.902305 4.920626 5.072545 4.221581 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659540 4.779509 7.089187 4.344956 5.339365 43 H 7.570610 8.327173 2.219003 8.912167 9.579551 44 H 5.755361 4.870744 7.951393 6.316569 5.500902 45 H 9.244937 9.539858 2.743337 10.612678 10.879384 46 H 7.344953 6.609499 2.665950 8.600253 7.968664 47 H 11.248121 11.171494 4.654610 12.614359 12.548301 48 H 9.768601 8.819934 4.627223 10.996831 10.146698 21 22 23 24 25 21 C 0.000000 22 C 6.865374 0.000000 23 C 5.034209 8.842611 0.000000 24 C 7.809774 2.537811 9.794826 0.000000 25 C 2.087964 7.656286 5.589223 7.938358 0.000000 26 C 8.860952 3.027165 11.096147 1.402481 9.063273 27 C 7.964244 3.773352 9.752130 1.402074 7.737785 28 C 9.897145 4.409801 12.199400 2.423938 9.886064 29 C 9.100162 4.955239 10.985595 2.424430 8.681795 30 C 10.010138 5.216335 12.154661 2.801100 9.716592 31 C 11.236145 6.621422 13.424528 4.229821 10.792522 32 H 4.930142 4.212458 4.835371 5.685515 6.023396 33 H 3.204905 3.814899 6.126655 4.638954 3.869539 34 H 2.645420 4.587723 5.111641 6.034184 4.133731 35 H 6.388391 4.860810 5.730781 4.884351 6.510184 36 H 6.128438 5.779454 4.318535 6.387744 6.558243 37 H 6.990519 4.636662 5.932659 5.352259 7.578215 38 H 3.678115 5.655554 5.122437 5.609574 3.143102 39 H 4.679326 7.269669 3.373134 7.411562 4.271888 40 H 4.997364 8.505794 2.161842 9.976024 6.280267 41 H 5.756654 9.426393 2.144062 9.831602 5.516546 42 H 1.081222 6.931538 5.128248 8.198143 3.147717 43 H 7.601010 1.080640 9.813832 2.947279 8.460980 44 H 3.133525 8.476909 6.176837 8.503701 1.081383 45 H 9.019515 2.730975 11.340578 2.164020 9.448720 46 H 7.351815 4.035937 8.845535 2.145650 7.018468 47 H 10.754762 5.070998 13.190497 3.407457 10.803964 48 H 9.422013 5.897059 11.138258 3.408126 8.776341 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136427 8.072412 7.514959 8.387776 33 H 5.721134 4.944218 6.821097 6.181786 7.024327 34 H 7.062257 6.492065 8.281283 7.799368 8.611943 35 H 6.220043 4.672092 7.159061 5.857734 7.008478 36 H 7.680659 6.352814 8.737940 7.591615 8.703929 37 H 6.509321 5.543290 7.605434 6.793172 7.733988 38 H 6.934315 5.261415 7.787765 6.336991 7.532055 39 H 8.798639 7.011788 9.683941 8.086955 9.371949 40 H 11.143495 10.233291 12.379583 11.563778 12.577498 41 H 11.211141 9.483312 12.144319 10.562410 11.853844 42 H 9.180951 8.513999 10.297793 9.706065 10.541637 43 H 2.920384 4.319171 4.255578 5.319338 5.297541 44 H 9.627765 8.152989 10.338834 8.975403 10.043396 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084749 3.408246 2.158092 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341332 3.261743 0.000000 34 H 9.973379 2.603376 1.780094 0.000000 35 H 8.249917 3.058834 4.249793 4.735872 0.000000 36 H 9.982302 2.499366 4.712259 4.526214 1.776515 37 H 9.042495 2.476770 4.853559 4.871831 1.774490 38 H 8.699072 4.031752 2.587879 3.459651 3.476232 39 H 10.520374 4.305860 4.524069 4.585745 3.527389 40 H 13.934703 4.492635 6.144181 4.649093 6.449375 41 H 12.998068 5.792901 6.597534 6.122849 5.550076 42 H 11.814071 4.889318 3.590348 2.545345 6.820984 43 H 6.631976 5.145994 4.654048 5.368059 5.917951 44 H 11.022296 6.955344 4.763075 5.185874 7.106256 45 H 4.580463 6.837745 5.915687 7.074706 6.688155 46 H 4.597401 5.567250 4.465507 5.991550 3.809922 47 H 2.673269 8.950978 7.705395 9.117827 8.180200 48 H 2.674341 8.044099 6.679005 8.328902 6.072663 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977422 4.811925 0.000000 39 H 3.143797 4.689568 2.417421 0.000000 40 H 4.950460 6.148078 6.050199 4.949954 0.000000 41 H 4.505077 6.273574 4.772283 2.500857 4.298288 42 H 6.392281 7.163623 4.507816 5.346321 4.632108 43 H 6.816168 5.599044 6.648976 8.330257 9.345328 44 H 7.241571 8.324757 3.667312 4.655987 7.096521 45 H 7.994204 6.725738 7.455403 9.302784 11.180639 46 H 5.517958 4.926139 4.358841 5.995204 9.476983 47 H 9.725455 8.521589 8.815291 10.740895 13.282383 48 H 7.835151 7.203283 6.429951 8.063325 11.906445 41 42 43 44 45 41 H 0.000000 42 H 6.217325 0.000000 43 H 10.471575 7.594980 0.000000 44 H 5.780934 4.164694 9.283704 0.000000 45 H 11.649244 9.216776 2.258560 10.095821 0.000000 46 H 8.464609 7.965537 4.788847 7.408684 4.295500 47 H 13.195287 11.108146 4.705748 11.263773 2.454263 48 H 10.506716 10.117346 6.341167 8.950984 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318636879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2316 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1474 487. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000469 -0.000002314 -0.000001615 2 9 0.000000304 -0.000001748 -0.000000350 3 9 -0.000000216 0.000000970 0.000000236 4 8 -0.000000166 0.000001039 0.000000455 5 7 0.000000017 -0.000000720 0.000002277 6 7 0.000000090 -0.000000192 -0.000001115 7 7 -0.000000149 0.000000268 0.000002888 8 7 -0.000000070 -0.000000819 0.000004048 9 7 -0.000000350 0.000001847 -0.000000454 10 6 -0.000000032 0.000000046 0.000000171 11 6 0.000000127 -0.000000339 -0.000001201 12 6 0.000000155 -0.000000999 0.000001032 13 6 -0.000000091 0.000000276 0.000000093 14 6 -0.000000065 0.000000782 -0.000002089 15 6 0.000000209 -0.000000754 -0.000001184 16 6 0.000000111 -0.000000608 -0.000000021 17 6 -0.000000257 0.000001442 0.000000451 18 6 0.000000197 -0.000000878 -0.000001250 19 6 0.000000092 -0.000000410 -0.000000031 20 6 -0.000000357 0.000001690 0.000000454 21 6 0.000000129 -0.000001418 0.000002958 22 6 0.000000452 -0.000002044 -0.000001485 23 6 -0.000000104 0.000000779 0.000000233 24 6 0.000000122 -0.000000303 -0.000001063 25 6 -0.000000225 0.000000171 0.000003933 26 6 0.000000250 -0.000000933 -0.000001289 27 6 -0.000000149 0.000000925 -0.000000764 28 6 0.000000074 -0.000000440 -0.000001058 29 6 -0.000000311 0.000001471 -0.000000568 30 6 -0.000000130 0.000000823 -0.000000774 31 6 -0.000000110 0.000001429 -0.000000694 32 1 0.000000290 -0.000001008 -0.000001496 33 1 0.000000151 -0.000001085 0.000001081 34 1 0.000000294 -0.000001843 0.000000749 35 1 -0.000000193 0.000001513 -0.000001807 36 1 -0.000000104 0.000001151 -0.000002042 37 1 0.000000037 0.000000527 -0.000003015 38 1 -0.000000298 0.000001160 0.000001363 39 1 -0.000000418 0.000002156 0.000000605 40 1 0.000000219 -0.000001135 -0.000000222 41 1 -0.000000507 0.000002594 0.000000649 42 1 0.000000281 -0.000002209 0.000002700 43 1 0.000000593 -0.000002794 -0.000001649 44 1 -0.000000378 0.000000887 0.000004605 45 1 0.000000421 -0.000001885 -0.000001615 46 1 -0.000000214 0.000001417 -0.000000534 47 1 0.000000245 -0.000000904 -0.000001311 48 1 -0.000000435 0.000002421 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004605 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000023 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= -4.55D-11 DEPred=-2.85D-12 R= 1.59D+01 Trust test= 1.59D+01 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00078 0.00137 0.00281 0.00363 0.00508 Eigenvalues --- 0.00569 0.00971 0.01219 0.01484 0.01613 Eigenvalues --- 0.01826 0.01924 0.01961 0.02071 0.02083 Eigenvalues --- 0.02135 0.02144 0.02153 0.02175 0.02195 Eigenvalues --- 0.02196 0.02209 0.02212 0.02239 0.02250 Eigenvalues --- 0.02265 0.02272 0.02279 0.02305 0.02467 Eigenvalues --- 0.02518 0.02571 0.02862 0.02925 0.03873 Eigenvalues --- 0.04806 0.04938 0.05502 0.05616 0.05684 Eigenvalues --- 0.05765 0.05844 0.06376 0.06612 0.06822 Eigenvalues --- 0.07457 0.08108 0.08450 0.09343 0.12116 Eigenvalues --- 0.13876 0.14594 0.15889 0.15980 0.16000 Eigenvalues --- 0.16003 0.16005 0.16007 0.16013 0.16031 Eigenvalues --- 0.16053 0.16095 0.16131 0.16990 0.17395 Eigenvalues --- 0.17583 0.18872 0.20230 0.21963 0.22396 Eigenvalues --- 0.22752 0.23152 0.23533 0.23831 0.24152 Eigenvalues --- 0.24510 0.24730 0.24967 0.25013 0.25090 Eigenvalues --- 0.25287 0.25764 0.25861 0.26524 0.27398 Eigenvalues --- 0.28676 0.29246 0.29917 0.30561 0.31898 Eigenvalues --- 0.32478 0.33113 0.34313 0.34454 0.34467 Eigenvalues --- 0.34520 0.34773 0.34853 0.35152 0.35251 Eigenvalues --- 0.35404 0.35422 0.35468 0.35507 0.35557 Eigenvalues --- 0.35629 0.35694 0.35861 0.36031 0.36218 Eigenvalues --- 0.37009 0.41452 0.42029 0.42561 0.42886 Eigenvalues --- 0.43040 0.44916 0.45356 0.45827 0.46420 Eigenvalues --- 0.46774 0.47363 0.47631 0.47768 0.47865 Eigenvalues --- 0.48833 0.48864 0.50403 0.51064 0.52870 Eigenvalues --- 0.53663 0.54529 0.56611 0.57638 0.61673 Eigenvalues --- 0.65871 0.67443 1.26728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-9.22627555D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.75936516D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 -0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91960 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 -0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 -0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 -0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A68 2.15755 -0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A78 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 -0.00000 0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.12441 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D3 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13334 0.00000 0.00000 -0.00001 -0.00001 3.13333 D5 -2.80375 -0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 0.00000 0.00000 -0.72374 D7 1.39851 -0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10329 -0.00000 0.00000 -0.00000 -0.00000 3.10329 D9 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 -0.00000 0.00000 -0.00000 -0.00000 -0.98961 D11 1.09528 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-0.00000 -0.00000 3.13856 D30 -0.91556 -0.00000 0.00000 -0.00000 -0.00000 -0.91556 D31 1.25025 -0.00000 0.00000 -0.00000 -0.00000 1.25025 D32 -2.98393 0.00000 0.00000 -0.00001 -0.00001 -2.98394 D33 -2.98616 -0.00000 0.00000 -0.00000 -0.00000 -2.98616 D34 -0.82035 -0.00000 0.00000 -0.00000 -0.00000 -0.82035 D35 1.22865 -0.00000 0.00000 -0.00001 -0.00001 1.22865 D36 1.18097 -0.00000 0.00000 -0.00001 -0.00001 1.18096 D37 -2.93641 -0.00000 0.00000 -0.00001 -0.00001 -2.93642 D38 -0.88741 -0.00000 0.00000 -0.00001 -0.00001 -0.88742 D39 1.16969 0.00000 0.00000 -0.00000 -0.00000 1.16969 D40 -0.91474 -0.00000 0.00000 -0.00000 -0.00000 -0.91474 D41 -3.01566 -0.00000 0.00000 -0.00000 -0.00000 -3.01566 D42 -3.06226 0.00000 0.00000 -0.00000 -0.00000 -3.06226 D43 1.13650 0.00000 0.00000 -0.00000 -0.00000 1.13650 D44 -0.96442 -0.00000 0.00000 -0.00000 -0.00000 -0.96442 D45 -0.95674 0.00000 0.00000 -0.00000 -0.00000 -0.95674 D46 -3.04116 -0.00000 0.00000 -0.00000 -0.00000 -3.04116 D47 1.14110 -0.00000 0.00000 -0.00000 -0.00000 1.14110 D48 -3.09024 -0.00000 0.00000 -0.00000 -0.00000 -3.09024 D49 0.05674 -0.00000 0.00000 -0.00000 -0.00000 0.05674 D50 1.13268 0.00000 0.00000 0.00000 0.00000 1.13268 D51 -2.00353 0.00000 0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 -0.00000 0.00000 -0.00000 -0.00000 -0.97995 D53 2.16702 -0.00000 0.00000 -0.00000 -0.00000 2.16702 D54 1.12570 0.00000 0.00000 -0.00000 -0.00000 1.12570 D55 -0.97618 0.00000 0.00000 -0.00000 -0.00000 -0.97618 D56 -3.06617 0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.06771 -0.00000 0.00000 -0.00000 -0.00000 -1.06771 D58 3.11360 -0.00000 0.00000 -0.00000 -0.00000 3.11360 D59 1.02361 -0.00000 0.00000 -0.00000 -0.00000 1.02361 D60 -3.11752 -0.00000 0.00000 -0.00000 -0.00000 -3.11752 D61 1.06379 0.00000 0.00000 -0.00000 -0.00000 1.06379 D62 -1.02620 0.00000 0.00000 -0.00000 -0.00000 -1.02620 D63 1.92718 0.00000 0.00000 -0.00000 -0.00000 1.92717 D64 -1.24112 -0.00000 0.00000 -0.00001 -0.00001 -1.24113 D65 -2.17871 0.00000 0.00000 -0.00001 -0.00001 -2.17872 D66 0.93618 -0.00000 0.00000 -0.00001 -0.00001 0.93617 D67 -0.11112 0.00000 0.00000 -0.00001 -0.00001 -0.11112 D68 3.00377 -0.00000 0.00000 -0.00001 -0.00001 3.00376 D69 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D70 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D71 3.13620 -0.00000 0.00000 0.00000 0.00000 3.13621 D72 -0.00475 0.00000 0.00000 0.00000 0.00000 -0.00475 D73 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D74 0.00735 -0.00000 0.00000 0.00000 0.00000 0.00735 D75 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12921 -0.00000 0.00000 -0.00000 -0.00000 -3.12921 D77 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D78 0.00290 0.00000 0.00000 -0.00000 -0.00000 0.00290 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D81 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 0.00000 0.00000 -0.00000 -0.00000 -0.00817 D85 0.00174 0.00000 0.00000 0.00000 0.00000 0.00175 D86 -3.13559 -0.00000 0.00000 0.00001 0.00001 -3.13558 D87 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D88 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D89 -3.04738 0.00000 0.00000 0.00006 0.00006 -3.04732 D90 0.09479 0.00000 0.00000 0.00006 0.00006 0.09485 D91 0.09870 0.00000 0.00000 0.00007 0.00007 0.09877 D92 -3.04231 0.00000 0.00000 0.00007 0.00007 -3.04225 D93 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 -0.00000 0.00000 0.00000 0.00000 -3.13667 D102 0.01224 -0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00001 0.00001 -3.12992 D105 3.13753 0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14008 D109 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 -0.00001 -0.00001 3.13215 D112 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-8.361537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.709233 2.571378 2 9 0 -3.564340 -1.101390 1.742719 3 9 0 -7.000647 -1.092435 -1.427763 4 8 0 -0.861638 0.273341 -1.259775 5 7 0 -2.120114 2.033938 0.719870 6 7 0 1.546559 -1.026228 0.237138 7 7 0 -1.816566 2.732723 -0.393781 8 7 0 -3.499049 3.732977 0.722357 9 7 0 8.638083 0.955659 -1.671417 10 6 0 -1.551100 -0.214859 -0.139017 11 6 0 -0.886720 -1.567957 0.262922 12 6 0 -1.421567 0.801597 1.018303 13 6 0 -3.028169 -0.455074 -0.473507 14 6 0 -0.802796 -2.519044 -0.932051 15 6 0 0.476097 -1.389241 0.874520 16 6 0 -3.962146 -0.883094 0.470035 17 6 0 -3.505819 -0.255417 -1.770192 18 6 0 2.646863 -0.972219 1.061830 19 6 0 -5.298107 -1.104238 0.181629 20 6 0 -4.838124 -0.464456 -2.111038 21 6 0 -3.125370 2.640817 1.368296 22 6 0 2.399017 -1.310533 2.369025 23 6 0 -5.713725 -0.885746 -1.123082 24 6 0 3.941212 -0.567676 0.495450 25 6 0 -2.673278 3.739748 -0.348550 26 6 0 5.121331 -0.598939 1.252613 27 6 0 4.005411 -0.136988 -0.837291 28 6 0 6.329471 -0.207924 0.701054 29 6 0 5.208895 0.255668 -1.400057 30 6 0 6.380271 0.223316 -0.632150 31 6 0 7.625040 0.627027 -1.205573 32 1 0 -1.531934 -2.012250 1.027378 33 1 0 -0.362473 1.029557 1.164189 34 1 0 -1.834823 0.404889 1.945668 35 1 0 -0.143710 -2.105444 -1.696703 36 1 0 -1.792603 -2.678745 -1.367338 37 1 0 -0.405873 -3.486449 -0.613694 38 1 0 -1.052406 1.228937 -1.322045 39 1 0 -2.797158 0.066041 -2.525140 40 1 0 -5.986652 -1.434925 0.949953 41 1 0 -5.197070 -0.306516 -3.121722 42 1 0 -3.540263 2.262347 2.292235 43 1 0 3.081817 -1.342789 3.206001 44 1 0 -2.693210 4.502182 -1.115156 45 1 0 5.103111 -0.938062 2.283126 46 1 0 3.093007 -0.114372 -1.422591 47 1 0 7.237106 -0.236715 1.294393 48 1 0 5.248630 0.589008 -2.431675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432256 0.000000 3 F 8.740799 4.675493 0.000000 4 O 4.603961 4.267253 6.291343 0.000000 5 N 5.065618 3.600318 6.181111 2.932995 0.000000 6 N 2.560129 5.328575 8.708100 3.119141 4.800223 7 N 5.924160 4.724380 6.525002 2.776759 1.349319 8 N 7.146085 4.941306 6.337886 4.780571 2.188195 9 N 9.347199 12.836934 15.774153 9.533085 11.073380 10 C 3.855028 2.894823 5.668207 1.403494 2.473571 11 C 2.831675 3.094695 6.361183 2.389480 3.834543 12 C 3.663269 2.955945 6.379399 2.404623 1.447652 13 C 5.009701 2.369992 4.134902 2.417160 2.905839 14 C 3.915619 4.097593 6.379209 2.812167 5.019345 15 C 1.747907 4.142676 7.828812 3.018100 4.299115 16 C 5.222586 1.351158 3.588586 3.733996 3.458985 17 C 6.249029 3.613812 3.609941 2.744413 3.655371 18 C 2.535926 6.249747 9.964285 4.387579 5.646060 19 C 6.528535 2.333015 2.342845 4.863911 4.498610 20 C 7.393884 4.108485 2.353237 4.132969 4.652267 21 C 5.946980 3.786423 6.064065 4.199545 1.341379 22 C 1.711330 5.999803 10.139864 5.129202 5.858989 23 C 7.487975 3.588756 1.338551 4.990482 4.983480 24 C 3.976784 7.627178 11.121978 5.182228 6.599882 25 C 7.065163 5.348271 6.575775 4.016011 2.087414 26 C 4.701654 8.713985 12.424584 6.547433 7.723625 27 C 4.970653 8.055287 11.063220 4.902553 6.682793 28 C 6.075739 9.988535 13.527981 7.469171 8.741956 29 C 6.288124 9.417446 12.283772 6.072179 7.833946 30 C 6.762370 10.309711 13.468970 7.269227 8.795616 31 C 8.187134 11.699662 14.728090 8.494218 10.032685 32 H 2.769454 2.339242 6.064701 3.302165 4.100263 33 H 3.272974 3.889420 7.435484 2.587784 2.072560 34 H 3.395215 2.302454 6.348839 3.352500 2.058586 35 H 4.378024 4.953630 6.936577 2.522884 5.184639 36 H 4.785778 3.911464 5.444607 3.097269 5.164599 37 H 3.825257 4.606203 7.062935 3.842026 5.932259 38 H 5.199029 4.597066 6.386041 0.976439 2.440789 39 H 6.456628 4.490666 4.496179 2.321715 3.855010 40 H 6.931669 2.570470 2.607493 5.836680 5.199621 41 H 8.349400 5.192342 2.596162 4.753846 5.450065 42 H 5.850904 3.408412 6.088284 4.873187 2.131038 43 H 2.446999 6.809616 11.099122 6.172994 6.681558 44 H 8.000508 6.350302 7.067635 4.610712 3.128576 45 H 4.433102 8.685817 12.660785 7.042576 7.965647 46 H 4.898829 7.437315 10.140931 3.976940 6.031750 47 H 6.776343 10.845271 14.520881 8.507267 9.645907 48 H 7.111679 9.897042 12.404833 6.229637 8.143614 6 7 8 9 10 6 N 0.000000 7 N 5.083147 0.000000 8 N 6.952958 2.253224 0.000000 9 N 7.606587 10.681292 12.678864 0.000000 10 C 3.224174 2.970458 4.485741 10.370043 0.000000 11 C 2.492986 4.448790 5.927499 10.041522 1.560074 12 C 3.572245 2.424718 3.605066 10.414167 1.545752 13 C 4.664694 3.411216 4.380821 11.812137 1.533402 14 C 3.019101 5.375735 7.006755 10.087140 2.549144 15 C 1.297660 4.884207 6.485526 8.865571 2.552637 16 C 5.515483 4.292298 4.646099 12.912497 2.575000 17 C 5.490906 3.698252 4.703204 12.204541 2.546234 18 C 1.376119 5.980602 7.747667 6.861637 4.431537 19 C 6.845336 5.212917 5.189186 14.208953 3.864438 20 C 6.825958 4.722366 5.238291 13.557955 3.841315 21 C 6.045962 2.196891 1.322757 12.266150 3.592381 22 C 2.313537 6.461591 7.933202 7.770890 4.805642 23 C 7.387940 5.367779 5.444542 14.479842 4.329657 24 C 2.451807 6.695922 8.596777 5.392259 5.540082 25 C 6.392541 1.322913 1.352325 11.723822 4.116078 26 C 3.740690 7.870515 9.662174 4.830556 6.826820 27 C 2.826853 6.505948 8.586387 4.832317 5.600755 28 C 4.874535 8.729490 10.589190 3.508879 7.925223 29 C 4.211457 7.517013 9.613771 3.510406 6.892687 30 C 5.067721 8.575668 10.571346 2.591161 7.958757 31 C 6.462400 9.707569 11.709364 1.162439 9.276198 32 H 3.327737 4.961399 6.080313 10.932576 2.142769 33 H 2.954670 2.728083 4.164349 9.436955 2.158645 34 H 4.049804 3.300329 3.916926 11.093620 2.193285 35 H 2.785939 5.282416 7.155229 9.300047 2.825145 36 H 4.056496 5.498397 6.956217 11.049912 2.763663 37 H 3.254012 6.380950 7.966987 10.131349 3.498595 38 H 3.777756 1.925354 4.054116 9.700634 1.932045 39 H 5.262234 3.551823 4.948263 11.501521 2.706502 40 H 7.577888 6.046861 5.739963 15.048897 4.727424 41 H 7.568121 5.301551 5.829041 13.968103 4.711479 42 H 6.396398 3.225999 2.151504 12.873619 4.000538 43 H 3.357286 7.318633 8.674081 7.742361 5.824541 44 H 7.097018 2.102349 2.148838 11.886356 4.950529 45 H 4.104010 8.277827 9.912202 5.632105 7.118168 46 H 2.444931 5.767869 7.928309 5.652853 4.819272 47 H 5.841528 9.676594 11.460833 3.490060 8.904364 48 H 4.841165 7.659342 9.816025 3.492966 7.220720 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523221 2.527032 0.000000 14 C 1.529565 3.900438 3.069613 0.000000 15 C 1.504414 2.901995 3.869073 2.485100 0.000000 16 C 3.157559 3.097309 1.394914 3.824091 4.485286 17 C 3.565950 3.638281 1.396210 3.623924 4.912811 18 C 3.671426 4.438518 5.901753 4.274152 2.218382 19 C 4.436438 4.399977 2.450151 4.842498 5.822608 20 C 4.739937 4.802971 2.440806 4.679233 6.165203 21 C 4.893587 2.531437 3.603642 6.108201 5.427315 22 C 3.911266 4.569727 6.185964 4.754914 2.436670 23 C 5.068175 5.084808 2.796361 5.178937 6.523635 24 C 4.935945 5.559468 7.037317 5.324585 3.581296 25 C 5.633597 3.473874 4.211662 6.558327 6.141741 26 C 6.165643 6.695216 8.331538 6.599608 4.727126 27 C 5.214507 5.811734 7.050160 5.366751 4.117583 28 C 7.356294 7.822939 9.434305 7.673170 5.973909 29 C 6.576292 7.078808 8.319427 6.637656 5.502617 30 C 7.537835 7.995441 9.434200 7.694604 6.303147 31 C 8.912042 9.317575 10.733021 9.000055 7.713593 32 H 1.094573 2.816025 2.629862 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144958 2.576372 34 H 2.760916 1.090029 2.831258 4.230335 3.115544 35 H 2.163581 4.177925 3.541190 1.090941 2.740127 36 H 2.170765 4.235768 2.696343 1.093023 3.440312 37 H 2.163395 4.699190 4.010651 1.093055 2.718627 38 H 3.219036 2.407516 2.731218 3.776475 3.743805 39 H 3.754067 3.871600 2.129349 3.632916 4.938596 40 H 5.147719 5.083965 3.426217 5.620464 6.463350 41 H 5.623715 5.711580 3.426257 5.385127 7.023323 42 H 5.082385 2.871510 3.911004 6.383687 5.610273 43 H 4.945876 5.446547 7.187402 5.796314 3.496818 44 H 6.481443 4.456799 5.009821 7.273570 6.979411 45 H 6.352642 6.870052 8.599420 6.907720 4.857673 46 H 4.559834 5.213285 6.203679 4.604385 3.708130 47 H 8.296546 8.725075 10.418686 8.649052 6.871379 48 H 7.039593 7.512594 8.569127 6.966248 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636050 6.810995 0.000000 19 C 1.384513 2.782517 7.994669 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731624 4.287542 6.816644 4.489366 4.968099 22 C 6.652313 7.287899 1.372822 8.004560 8.553539 23 C 2.367712 2.385564 8.641803 1.386632 1.385719 24 C 7.909690 7.790309 1.469619 9.260205 9.158667 25 C 4.868462 4.321520 7.245391 5.534891 5.046608 26 C 9.121552 9.147845 2.509726 10.486516 10.512991 27 C 8.108497 7.569868 2.479904 9.408997 8.940793 28 C 10.316327 10.141116 3.778347 11.673635 11.519065 29 C 9.428786 8.737531 3.759335 10.712057 10.097854 30 C 10.459662 9.962886 4.270504 11.781730 11.336337 31 C 11.804703 11.180051 5.699206 13.112184 12.543591 32 H 2.737071 3.848257 4.306413 3.965330 4.814168 33 H 4.134940 4.488026 3.615755 5.466168 5.743748 34 H 2.891695 4.127451 4.771069 4.169369 5.121762 35 H 4.557339 3.838200 4.084238 5.576590 4.990194 36 H 3.362620 2.994982 5.340595 4.143299 3.838146 37 H 4.538612 4.624578 4.295106 5.499220 5.569500 38 H 4.017314 2.902306 4.920624 5.072546 4.221582 39 H 3.350989 1.084197 6.601644 3.866640 2.149059 40 H 2.152548 3.865871 8.646629 1.083406 3.410365 41 H 3.841639 2.165542 8.914738 3.399809 1.084098 42 H 3.659536 4.779502 7.089206 4.344948 5.339355 43 H 7.570617 8.327173 2.219003 8.912174 9.579553 44 H 5.755365 4.870744 7.951397 6.316573 5.500903 45 H 9.244955 9.539867 2.743334 10.612693 10.879390 46 H 7.344940 6.609480 2.665951 8.600242 7.968649 47 H 11.248138 11.171503 4.654609 12.614373 12.548307 48 H 9.768592 8.819920 4.627223 10.996823 10.146685 21 22 23 24 25 21 C 0.000000 22 C 6.865383 0.000000 23 C 5.034202 8.842615 0.000000 24 C 7.809793 2.537811 9.794826 0.000000 25 C 2.087964 7.656286 5.589223 7.938369 0.000000 26 C 8.861009 3.027165 11.096153 1.402481 9.063324 27 C 7.964223 3.773350 9.752123 1.402074 7.737753 28 C 9.897199 4.409800 12.199405 2.423938 9.886114 29 C 9.100147 4.955237 10.985589 2.424430 8.681769 30 C 10.010160 5.216332 12.154660 2.801100 9.716607 31 C 11.236168 6.621420 13.424528 4.229821 10.792538 32 H 4.930142 4.212458 4.835377 5.685514 6.023398 33 H 3.204906 3.814902 6.126655 4.638972 3.869539 34 H 2.645420 4.587734 5.111639 6.034202 4.133730 35 H 6.388388 4.860811 5.730774 4.884348 6.510184 36 H 6.128434 5.779454 4.318530 6.387740 6.558244 37 H 6.990518 4.636662 5.932657 5.352250 7.578215 38 H 3.678114 5.655548 5.122438 5.609574 3.143102 39 H 4.679320 7.269666 3.373134 7.411558 4.271886 40 H 4.997361 8.505803 2.161842 9.976029 6.280270 41 H 5.756646 9.426393 2.144062 9.831598 5.516544 42 H 1.081221 6.931552 5.128238 8.198167 3.147717 43 H 7.601016 1.080641 9.813837 2.947278 8.460976 44 H 3.133524 8.476907 6.176839 8.503709 1.081383 45 H 9.019600 2.730977 11.340588 2.164019 9.448801 46 H 7.351757 4.035935 8.845522 2.145651 7.018393 47 H 10.754839 5.070998 13.190506 3.407457 10.804037 48 H 9.421973 5.897055 11.138247 3.408125 8.776286 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410781 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451708 2.452242 1.428722 32 H 6.805447 6.136431 8.072408 7.514962 8.387775 33 H 5.721181 4.944204 6.821141 6.181779 7.024347 34 H 7.062299 6.492058 8.281322 7.799365 8.611961 35 H 6.220022 4.672110 7.159043 5.857749 7.008475 36 H 7.680639 6.352830 8.737923 7.591629 8.703926 37 H 6.509285 5.543312 7.605403 6.793190 7.733980 38 H 6.934336 5.261392 7.787786 6.336973 7.532059 39 H 8.798640 7.011775 9.683942 8.086943 9.371944 40 H 11.143507 10.233288 12.379594 11.563775 12.577503 41 H 11.211142 9.483302 12.144319 10.562399 11.853839 42 H 9.181012 8.513984 10.297851 9.706057 10.541663 43 H 2.920386 4.319165 4.255577 5.319332 5.297536 44 H 9.627815 8.152952 10.338883 8.975373 10.043408 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156996 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341353 3.261740 0.000000 34 H 9.973398 2.603375 1.780094 0.000000 35 H 8.249915 3.058834 4.249798 4.735874 0.000000 36 H 9.982300 2.499365 4.712261 4.526211 1.776515 37 H 9.042487 2.476771 4.853562 4.871832 1.774490 38 H 8.699077 4.031753 2.587879 3.459651 3.476232 39 H 10.520370 4.305865 4.524069 4.585743 3.527384 40 H 13.934708 4.492639 6.144181 4.649091 6.449368 41 H 12.998063 5.792908 6.597533 6.122846 5.550069 42 H 11.814099 4.889318 3.590350 2.545346 6.820982 43 H 6.631971 5.145995 4.654047 5.368068 5.917953 44 H 11.022309 6.955346 4.763074 5.185874 7.106255 45 H 4.580464 6.837734 5.915754 7.074766 6.688120 46 H 4.597401 5.567259 4.465461 5.991520 3.809966 47 H 2.673270 8.950971 7.705452 9.117878 8.180174 48 H 2.674341 8.044106 6.678981 8.328886 6.072692 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977426 4.811926 0.000000 39 H 3.143801 4.689569 2.417421 0.000000 40 H 4.950451 6.148075 6.050200 4.949954 0.000000 41 H 4.505078 6.273575 4.772283 2.500857 4.298288 42 H 6.392275 7.163622 4.507815 5.346314 4.632101 43 H 6.816170 5.599047 6.648968 8.330253 9.345339 44 H 7.241574 8.324758 3.667312 4.655986 7.096525 45 H 7.994169 6.725678 7.455436 9.302789 11.180655 46 H 5.517993 4.926193 4.358788 5.995182 9.476973 47 H 9.725429 8.521543 8.815322 10.740901 13.282398 48 H 7.835176 7.203319 6.429917 8.063307 11.906438 41 42 43 44 45 41 H 0.000000 42 H 6.217314 0.000000 43 H 10.471576 7.594992 0.000000 44 H 5.780933 4.164694 9.283696 0.000000 45 H 11.649247 9.216865 2.258569 10.095900 0.000000 46 H 8.464593 7.965488 4.788841 7.408603 4.295500 47 H 13.195290 11.108226 4.705749 11.263847 2.454265 48 H 10.506701 10.117313 6.341159 8.950921 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481875 4.303422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758246 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7315486624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2415 907. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1546 433. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000608 -0.000002306 -0.000001478 2 9 0.000000414 -0.000001736 -0.000000323 3 9 -0.000000058 0.000001018 0.000000297 4 8 -0.000000302 0.000001231 0.000000596 5 7 0.000000142 -0.000000825 0.000002242 6 7 0.000000080 -0.000000100 -0.000001169 7 7 -0.000000244 0.000000295 0.000002818 8 7 -0.000000023 -0.000000858 0.000004104 9 7 -0.000000200 0.000001887 -0.000000549 10 6 -0.000000052 0.000000125 -0.000000069 11 6 0.000000060 -0.000000259 -0.000001226 12 6 0.000000050 -0.000001019 0.000001130 13 6 0.000000036 0.000000300 0.000000426 14 6 -0.000000004 0.000000845 -0.000002025 15 6 0.000000164 -0.000000907 -0.000001381 16 6 0.000000076 -0.000000611 -0.000000211 17 6 -0.000000307 0.000001412 0.000000409 18 6 0.000000281 -0.000000836 -0.000001224 19 6 0.000000173 -0.000000390 0.000000002 20 6 -0.000000246 0.000001706 0.000000458 21 6 -0.000000012 -0.000001327 0.000003127 22 6 0.000000411 -0.000002111 -0.000001542 23 6 -0.000000398 0.000000692 0.000000151 24 6 0.000000079 -0.000000296 -0.000001109 25 6 -0.000000143 0.000000224 0.000003742 26 6 0.000000111 -0.000000961 -0.000001295 27 6 -0.000000117 0.000000833 -0.000000569 28 6 0.000000286 -0.000000293 -0.000001285 29 6 -0.000000164 0.000001478 -0.000000585 30 6 -0.000000106 0.000000805 -0.000000748 31 6 -0.000000413 0.000001346 -0.000000471 32 1 0.000000147 -0.000001016 -0.000001476 33 1 0.000000152 -0.000001108 0.000001039 34 1 0.000000340 -0.000001870 0.000000761 35 1 -0.000000200 0.000001506 -0.000001780 36 1 -0.000000127 0.000001141 -0.000002058 37 1 0.000000056 0.000000513 -0.000002986 38 1 -0.000000251 0.000001028 0.000001350 39 1 -0.000000435 0.000002155 0.000000588 40 1 0.000000183 -0.000001115 -0.000000277 41 1 -0.000000502 0.000002588 0.000000680 42 1 0.000000335 -0.000002327 0.000002709 43 1 0.000000542 -0.000002801 -0.000001640 44 1 -0.000000354 0.000000877 0.000004584 45 1 0.000000414 -0.000001831 -0.000001645 46 1 -0.000000276 0.000001377 -0.000000516 47 1 0.000000193 -0.000000862 -0.000001379 48 1 -0.000000400 0.000002383 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004584 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000048 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 90 DE= 9.09D-13 DEPred=-8.36D-12 R=-1.09D-01 Trust test=-1.09D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00076 0.00176 0.00296 0.00359 0.00525 Eigenvalues --- 0.00562 0.00972 0.01221 0.01488 0.01616 Eigenvalues --- 0.01825 0.01932 0.01968 0.02072 0.02084 Eigenvalues --- 0.02135 0.02145 0.02157 0.02176 0.02196 Eigenvalues --- 0.02197 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02265 0.02274 0.02280 0.02306 0.02466 Eigenvalues --- 0.02518 0.02578 0.02861 0.02915 0.03879 Eigenvalues --- 0.04823 0.04939 0.05503 0.05615 0.05679 Eigenvalues --- 0.05767 0.05844 0.06388 0.06591 0.06830 Eigenvalues --- 0.07514 0.08143 0.08445 0.09370 0.12108 Eigenvalues --- 0.13818 0.14623 0.15869 0.15980 0.16000 Eigenvalues --- 0.16003 0.16006 0.16006 0.16012 0.16031 Eigenvalues --- 0.16049 0.16070 0.16142 0.16983 0.17311 Eigenvalues --- 0.17578 0.18911 0.20195 0.21956 0.22389 Eigenvalues --- 0.22735 0.23143 0.23507 0.23826 0.24121 Eigenvalues --- 0.24456 0.24706 0.24946 0.25007 0.25117 Eigenvalues --- 0.25171 0.25770 0.25860 0.26471 0.27381 Eigenvalues --- 0.28631 0.29244 0.29924 0.30492 0.31916 Eigenvalues --- 0.32514 0.33118 0.34234 0.34442 0.34457 Eigenvalues --- 0.34505 0.34763 0.34869 0.35110 0.35239 Eigenvalues --- 0.35406 0.35422 0.35462 0.35506 0.35558 Eigenvalues --- 0.35623 0.35696 0.35860 0.36030 0.36229 Eigenvalues --- 0.36809 0.41379 0.41959 0.42588 0.42798 Eigenvalues --- 0.43075 0.44737 0.45066 0.45794 0.46424 Eigenvalues --- 0.46743 0.47078 0.47620 0.47759 0.47868 Eigenvalues --- 0.48789 0.48856 0.50272 0.51083 0.52876 Eigenvalues --- 0.53661 0.54505 0.56723 0.57620 0.61609 Eigenvalues --- 0.66015 0.67291 1.26759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.43966180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.56404763D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91960 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A21 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94538 0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10992 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 -0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 -0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00000 2.21169 A57 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 -0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 -0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 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0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000404 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.983531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709217 2.571371 2 9 0 -3.564341 -1.101409 1.742707 3 9 0 -7.000640 -1.092436 -1.427783 4 8 0 -0.861640 0.273372 -1.259762 5 7 0 -2.120129 2.033935 0.719902 6 7 0 1.546564 -1.026228 0.237130 7 7 0 -1.816584 2.732737 -0.393739 8 7 0 -3.499081 3.732959 0.722405 9 7 0 8.638100 0.955600 -1.671436 10 6 0 -1.551101 -0.214846 -0.139013 11 6 0 -0.886716 -1.567948 0.262908 12 6 0 -1.421574 0.801594 1.018320 13 6 0 -3.028168 -0.455064 -0.473509 14 6 0 -0.802787 -2.519019 -0.932077 15 6 0 0.476099 -1.389235 0.874509 16 6 0 -3.962145 -0.883100 0.470024 17 6 0 -3.505816 -0.255394 -1.770193 18 6 0 2.646866 -0.972212 1.061826 19 6 0 -5.298104 -1.104250 0.181613 20 6 0 -4.838119 -0.464437 -2.111044 21 6 0 -3.125394 2.640795 1.368332 22 6 0 2.399014 -1.310519 2.369021 23 6 0 -5.713720 -0.885744 -1.123097 24 6 0 3.941217 -0.567678 0.495446 25 6 0 -2.673305 3.739753 -0.348498 26 6 0 5.121318 -0.598841 1.252641 27 6 0 4.005437 -0.137100 -0.837329 28 6 0 6.329461 -0.207840 0.701078 29 6 0 5.208925 0.255541 -1.400099 30 6 0 6.380283 0.223286 -0.632162 31 6 0 7.625056 0.626982 -1.205588 32 1 0 -1.531930 -2.012253 1.027358 33 1 0 -0.362481 1.029559 1.164206 34 1 0 -1.834825 0.404873 1.945682 35 1 0 -0.143707 -2.105404 -1.696725 36 1 0 -1.792595 -2.678723 -1.367363 37 1 0 -0.405856 -3.486425 -0.613733 38 1 0 -1.052412 1.228967 -1.322022 39 1 0 -2.797155 0.066078 -2.525136 40 1 0 -5.986649 -1.434949 0.949931 41 1 0 -5.197062 -0.306486 -3.121728 42 1 0 -3.540286 2.262307 2.292264 43 1 0 3.081810 -1.342778 3.205999 44 1 0 -2.693243 4.502197 -1.115094 45 1 0 5.103083 -0.937867 2.283185 46 1 0 3.093047 -0.114558 -1.422654 47 1 0 7.237082 -0.236553 1.294443 48 1 0 5.248676 0.588794 -2.431745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740795 4.675494 0.000000 4 O 4.603951 4.267252 6.291342 0.000000 5 N 5.065596 3.600314 6.181111 2.932993 0.000000 6 N 2.560129 5.328579 8.708100 3.119149 4.800240 7 N 5.924140 4.724376 6.525000 2.776759 1.349319 8 N 7.146062 4.941295 6.337876 4.780568 2.188195 9 N 9.347202 12.836948 15.774157 9.533099 11.073428 10 C 3.855018 2.894823 5.668207 1.403493 2.473570 11 C 2.831676 3.094695 6.361180 2.389480 3.834542 12 C 3.663248 2.955944 6.379400 2.404622 1.447652 13 C 5.009693 2.369991 4.134902 2.417159 2.905836 14 C 3.915629 4.097592 6.379204 2.812168 5.019344 15 C 1.747909 4.142676 7.828810 3.018099 4.299116 16 C 5.222579 1.351158 3.588586 3.733995 3.458982 17 C 6.249022 3.613811 3.609941 2.744413 3.655370 18 C 2.535927 6.249750 9.964285 4.387580 5.646067 19 C 6.528530 2.333015 2.342845 4.863910 4.498609 20 C 7.393878 4.108485 2.353237 4.132969 4.652267 21 C 5.946957 3.786413 6.064059 4.199542 1.341379 22 C 1.711329 5.999799 10.139860 5.129194 5.858977 23 C 7.487970 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627183 11.121979 5.182234 6.599901 25 C 7.065142 5.348264 6.575769 4.016009 2.087414 26 C 4.701655 8.713977 12.424579 6.547420 7.723592 27 C 4.970654 8.055310 11.063229 4.902589 6.682883 28 C 6.075741 9.988532 13.527977 7.469163 8.741938 29 C 6.288126 9.417469 12.283781 6.072212 7.834036 30 C 6.762372 10.309721 13.468973 7.269239 8.795654 31 C 8.187136 11.699674 14.728094 8.494232 10.032729 32 H 2.769457 2.339242 6.064698 3.302164 4.100262 33 H 3.272954 3.889421 7.435485 2.587779 2.072560 34 H 3.395191 2.302457 6.348846 3.352500 2.058586 35 H 4.378035 4.953628 6.936567 2.522883 5.184637 36 H 4.785785 3.911463 5.444602 3.097276 5.164601 37 H 3.825274 4.606206 7.062934 3.842026 5.932258 38 H 5.199016 4.597064 6.386041 0.976439 2.440788 39 H 6.456622 4.490666 4.496178 2.321715 3.855010 40 H 6.931665 2.570470 2.607493 5.836679 5.199619 41 H 8.349394 5.192341 2.596162 4.753845 5.450065 42 H 5.850879 3.408398 6.088276 4.873182 2.131038 43 H 2.446996 6.809611 11.099117 6.172986 6.681544 44 H 8.000488 6.350295 7.067628 4.610711 3.128576 45 H 4.433104 8.685798 12.660777 7.042548 7.965566 46 H 4.898830 7.437351 10.140946 3.977006 6.031897 47 H 6.776345 10.845259 14.520873 8.507248 9.645860 48 H 7.111681 9.897075 12.404846 6.229687 8.143746 6 7 8 9 10 6 N 0.000000 7 N 5.083166 0.000000 8 N 6.952976 2.253224 0.000000 9 N 7.606586 10.681346 12.678934 0.000000 10 C 3.224182 2.970457 4.485737 10.370057 0.000000 11 C 2.492986 4.448790 5.927496 10.041520 1.560075 12 C 3.572259 2.424718 3.605066 10.414200 1.545752 13 C 4.664698 3.411213 4.380812 11.812147 1.533401 14 C 3.019093 5.375736 7.006750 10.087120 2.549144 15 C 1.297659 4.884210 6.485527 8.865571 2.552637 16 C 5.515487 4.292295 4.646088 12.912507 2.574999 17 C 5.490908 3.698250 4.703196 12.204547 2.546233 18 C 1.376120 5.980610 7.747677 6.861638 4.431539 19 C 6.845338 5.212915 5.189175 14.208961 3.864437 20 C 6.825958 4.722365 5.238281 13.557959 3.841314 21 C 6.045979 2.196891 1.322757 12.266208 3.592377 22 C 2.313536 6.461580 7.933192 7.770894 4.805636 23 C 7.387941 5.367778 5.444532 14.479847 4.329656 24 C 2.451807 6.695944 8.596803 5.392260 5.540089 25 C 6.392560 1.322913 1.352326 11.723888 4.116076 26 C 3.740693 7.870480 9.662138 4.830556 6.826809 27 C 2.826848 6.506049 8.586497 4.832318 5.600787 28 C 4.874537 8.729471 10.589173 3.508879 7.925217 29 C 4.211453 7.517116 9.613887 3.510406 6.892717 30 C 5.067721 8.575711 10.571399 2.591161 7.958769 31 C 6.462399 9.707619 11.709426 1.162439 9.276212 32 H 3.327737 4.961399 6.080308 10.932574 2.142769 33 H 2.954688 2.728081 4.164351 9.436991 2.158644 34 H 4.049814 3.300329 3.916926 11.093647 2.193286 35 H 2.785935 5.282414 7.155223 9.300028 2.825143 36 H 4.056491 5.498401 6.956213 11.049894 2.763666 37 H 3.253994 6.380950 7.966983 10.131311 3.498595 38 H 3.777768 1.925355 4.054115 9.700662 1.932045 39 H 5.262237 3.551822 4.948256 11.501527 2.706502 40 H 7.577891 6.046858 5.739951 15.048906 4.727423 41 H 7.568120 5.301550 5.829032 13.968104 4.711477 42 H 6.396411 3.225999 2.151505 12.873674 4.000532 43 H 3.357286 7.318620 8.674069 7.742369 5.824534 44 H 7.097038 2.102349 2.148838 11.886429 4.950527 45 H 4.104019 8.277744 9.912107 5.632104 7.118143 46 H 2.444920 5.768036 7.928482 5.652853 4.819326 47 H 5.841532 9.676544 11.460778 3.490060 8.904349 48 H 4.841159 7.659495 9.816195 3.492966 7.220764 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069611 0.000000 15 C 1.504414 2.901995 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394913 3.824089 4.485286 17 C 3.565948 3.638282 1.396211 3.623921 4.912809 18 C 3.671426 4.438522 5.901754 4.274151 2.218383 19 C 4.436437 4.399978 2.450151 4.842495 5.822607 20 C 4.739934 4.802972 2.440806 4.679228 6.165200 21 C 4.893584 2.531436 3.603634 6.108197 5.427316 22 C 3.911266 4.569716 6.185958 4.754918 2.436670 23 C 5.068173 5.084810 2.796362 5.178932 6.523634 24 C 4.935945 5.559481 7.037321 5.324578 3.581296 25 C 5.633596 3.473874 4.211656 6.558325 6.141743 26 C 6.165648 6.695189 8.331529 6.599628 4.727130 27 C 5.214501 5.811801 7.050182 5.366707 4.117579 28 C 7.356297 7.822924 9.434299 7.673181 5.973911 29 C 6.576287 7.078873 8.319448 6.637613 5.502614 30 C 7.537834 7.995468 9.434208 7.694588 6.303147 31 C 8.912040 9.317605 10.733030 9.000037 7.713593 32 H 1.094573 2.816025 2.629861 2.151242 2.108008 33 H 2.798965 1.093128 3.462962 4.144959 2.576374 34 H 2.760917 1.090029 2.831262 4.230336 3.115543 35 H 2.163581 4.177925 3.541185 1.090941 2.740128 36 H 2.170765 4.235770 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093056 2.718624 38 H 3.219036 2.407515 2.731217 3.776476 3.743805 39 H 3.754066 3.871601 2.129350 3.632915 4.938595 40 H 5.147718 5.083966 3.426217 5.620461 6.463350 41 H 5.623712 5.711580 3.426257 5.385121 7.023319 42 H 5.082379 2.871507 3.910994 6.383679 5.610271 43 H 4.945876 5.446534 7.187395 5.796319 3.496817 44 H 6.481442 4.456799 5.009815 7.273568 6.979414 45 H 6.352654 6.869989 8.599401 6.907767 4.857682 46 H 4.559822 5.213396 6.203716 4.604305 3.708123 47 H 8.296552 8.725039 10.418673 8.649077 6.871383 48 H 7.039583 7.512688 8.569158 6.966184 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370827 0.000000 18 C 6.636052 6.810995 0.000000 19 C 1.384513 2.782517 7.994671 0.000000 20 C 2.757630 1.391010 8.145547 2.424299 0.000000 21 C 3.731615 4.287536 6.816652 4.489358 4.968093 22 C 6.652309 7.287893 1.372822 8.004557 8.553533 23 C 2.367711 2.385564 8.641803 1.386632 1.385720 24 C 7.909694 7.790311 1.469619 9.260208 9.158667 25 C 4.868455 4.321514 7.245401 5.534885 5.046603 26 C 9.121545 9.147837 2.509727 10.486510 10.512983 27 C 8.108517 7.569885 2.479903 9.409012 8.940805 28 C 10.316323 10.141110 3.778348 11.673632 11.519059 29 C 9.428806 8.737547 3.759335 10.712073 10.097866 30 C 10.459671 9.962891 4.270505 11.781736 11.336339 31 C 11.804713 11.180057 5.699207 13.112191 12.543595 32 H 2.737069 3.848255 4.306415 3.965328 4.814165 33 H 4.134941 4.488024 3.615762 5.466170 5.743747 34 H 2.891700 4.127455 4.771071 4.169375 5.121767 35 H 4.557334 3.838191 4.084241 5.576583 4.990184 36 H 3.362618 2.994983 5.340594 4.143295 3.838143 37 H 4.538614 4.624577 4.295098 5.499221 5.569498 38 H 4.017313 2.902305 4.920627 5.072546 4.221582 39 H 3.350989 1.084197 6.601644 3.866640 2.149058 40 H 2.152548 3.865870 8.646630 1.083406 3.410365 41 H 3.841639 2.165542 8.914736 3.399808 1.084098 42 H 3.659524 4.779494 7.089212 4.344937 5.339347 43 H 7.570611 8.327166 2.219003 8.912170 9.579546 44 H 5.755358 4.870739 7.951408 6.316565 5.500896 45 H 9.244939 9.539852 2.743337 10.612680 10.879378 46 H 7.344972 6.609510 2.665949 8.600267 7.968670 47 H 11.248127 11.171490 4.654609 12.614364 12.548296 48 H 9.768621 8.819946 4.627223 10.996846 10.146703 21 22 23 24 25 21 C 0.000000 22 C 6.865372 0.000000 23 C 5.034196 8.842611 0.000000 24 C 7.809816 2.537811 9.794828 0.000000 25 C 2.087965 7.656276 5.589217 7.938394 0.000000 26 C 8.860975 3.027165 11.096147 1.402481 9.063288 27 C 7.964320 3.773353 9.752136 1.402074 7.737864 28 C 9.897183 4.409802 12.199401 2.423939 9.886096 29 C 9.100248 4.955241 10.985601 2.424430 8.681886 30 C 10.010205 5.216336 12.154665 2.801101 9.716658 31 C 11.236221 6.621424 13.424533 4.229822 10.792598 32 H 4.930137 4.212459 4.835374 5.685514 6.023395 33 H 3.204909 3.814891 6.126655 4.638989 3.869539 34 H 2.645420 4.587720 5.111645 6.034211 4.133731 35 H 6.388383 4.860819 5.730765 4.884344 6.510180 36 H 6.128430 5.779458 4.318526 6.387735 6.558244 37 H 6.990515 4.636667 5.932657 5.352233 7.578213 38 H 3.678113 5.655539 5.122438 5.609586 3.143102 39 H 4.679316 7.269660 3.373134 7.411560 4.271882 40 H 4.997352 8.505800 2.161842 9.976033 6.280263 41 H 5.756640 9.426387 2.144062 9.831598 5.516539 42 H 1.081222 6.931540 5.128229 8.198186 3.147718 43 H 7.601003 1.080640 9.813832 2.947280 8.460964 44 H 3.133525 8.476898 6.176832 8.503736 1.081383 45 H 9.019512 2.730975 11.340577 2.164020 9.448708 46 H 7.351910 4.035938 8.845542 2.145650 7.018571 47 H 10.754789 5.070998 13.190497 3.407457 10.803982 48 H 9.422120 5.897060 11.138265 3.408126 8.776460 26 27 28 29 30 26 C 0.000000 27 C 2.413787 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451707 2.452243 1.428722 32 H 6.805453 6.136424 8.072412 7.514956 8.387774 33 H 5.721150 4.944284 6.821124 6.181854 7.024377 34 H 7.062271 6.492115 8.281306 7.799421 8.611983 35 H 6.220046 4.672064 7.159058 5.857705 7.008462 36 H 7.680658 6.352791 8.737935 7.591591 8.703913 37 H 6.509311 5.543237 7.605415 6.793117 7.733949 38 H 6.934314 5.261455 7.787772 6.337033 7.532081 39 H 8.798632 7.011793 9.683936 8.086960 9.371949 40 H 11.143501 10.233303 12.379591 11.563791 12.577510 41 H 11.211135 9.483310 12.144312 10.562407 11.853840 42 H 9.180978 8.514074 10.297835 9.706150 10.541705 43 H 2.920384 4.319173 4.255579 5.319340 5.297543 44 H 9.627778 8.153070 10.338864 8.975498 10.043464 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872708 1.084749 3.408245 2.158092 48 H 3.873163 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341387 3.261742 0.000000 34 H 9.973424 2.603376 1.780094 0.000000 35 H 8.249899 3.058834 4.249798 4.735874 0.000000 36 H 9.982284 2.499363 4.712264 4.526214 1.776515 37 H 9.042452 2.476773 4.853562 4.871833 1.774489 38 H 8.699103 4.031753 2.587875 3.459651 3.476230 39 H 10.520376 4.305864 4.524067 4.585747 3.527377 40 H 13.934716 4.492637 6.144182 4.649096 6.449362 41 H 12.998064 5.792905 6.597532 6.122851 5.550058 42 H 11.814149 4.889310 3.590352 2.545344 6.820974 43 H 6.631978 5.145996 4.654035 5.368052 5.917961 44 H 11.022375 6.955344 4.763074 5.185874 7.106252 45 H 4.580463 6.837748 5.915679 7.074703 6.688171 46 H 4.597401 5.567245 4.465593 5.991613 3.809877 47 H 2.673269 8.950979 7.705410 9.117842 8.180204 48 H 2.674341 8.044095 6.679088 8.328967 6.072623 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977432 4.811925 0.000000 39 H 3.143805 4.689568 2.417421 0.000000 40 H 4.950446 6.148077 6.050199 4.949954 0.000000 41 H 4.505075 6.273572 4.772283 2.500856 4.298288 42 H 6.392267 7.163616 4.507812 5.346308 4.632089 43 H 6.816173 5.599052 6.648957 8.330247 9.345334 44 H 7.241576 8.324757 3.667312 4.655982 7.096517 45 H 7.994213 6.725748 7.455387 9.302775 11.180644 46 H 5.517925 4.926069 4.358901 5.995213 9.476997 47 H 9.725454 8.521578 8.815290 10.740888 13.282390 48 H 7.835118 7.203215 6.430009 8.063334 11.906460 41 42 43 44 45 41 H 0.000000 42 H 6.217308 0.000000 43 H 10.471569 7.594978 0.000000 44 H 5.780927 4.164695 9.283685 0.000000 45 H 11.649236 9.216779 2.258557 10.095805 0.000000 46 H 8.464609 7.965627 4.788849 7.408790 4.295500 47 H 13.195279 11.108177 4.705748 11.263790 2.454263 48 H 10.506715 10.117448 6.341170 8.951110 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758251 0.0625998 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7313797803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000001 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 342 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2562 2082. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000278 -0.000002262 -0.000001886 2 9 0.000000285 -0.000001726 -0.000000455 3 9 -0.000000209 0.000000968 0.000000286 4 8 0.000000008 0.000000871 0.000000226 5 7 -0.000000138 -0.000000881 0.000002402 6 7 0.000000417 0.000000053 -0.000001184 7 7 0.000000163 0.000000359 0.000002705 8 7 0.000000172 -0.000000681 0.000004024 9 7 -0.000000251 0.000001921 -0.000000463 10 6 0.000000118 -0.000000060 0.000000331 11 6 0.000000029 -0.000000268 -0.000001060 12 6 0.000000197 -0.000000874 0.000001048 13 6 -0.000000189 0.000000335 -0.000000344 14 6 -0.000000032 0.000000581 -0.000002230 15 6 0.000000157 -0.000000925 -0.000000779 16 6 -0.000000156 -0.000000763 0.000000354 17 6 -0.000000251 0.000001441 0.000000478 18 6 -0.000000211 -0.000000990 -0.000001381 19 6 0.000000344 -0.000000379 0.000000185 20 6 -0.000000517 0.000001642 0.000000556 21 6 0.000000168 -0.000001452 0.000002897 22 6 0.000000678 -0.000002060 -0.000001364 23 6 -0.000000049 0.000000878 -0.000000119 24 6 0.000000204 -0.000000258 -0.000001038 25 6 -0.000000703 0.000000094 0.000004153 26 6 0.000000433 -0.000000961 -0.000001222 27 6 -0.000000174 0.000001021 -0.000001007 28 6 0.000000035 -0.000000512 -0.000000872 29 6 -0.000000337 0.000001476 -0.000000505 30 6 -0.000000008 0.000000915 -0.000000903 31 6 -0.000000410 0.000001278 -0.000000632 32 1 0.000000337 -0.000000931 -0.000001519 33 1 0.000000139 -0.000001088 0.000001119 34 1 0.000000260 -0.000001886 0.000000682 35 1 -0.000000180 0.000001557 -0.000001806 36 1 -0.000000094 0.000001199 -0.000002020 37 1 -0.000000025 0.000000564 -0.000002977 38 1 -0.000000353 0.000001302 0.000001398 39 1 -0.000000370 0.000002125 0.000000657 40 1 0.000000168 -0.000001148 -0.000000227 41 1 -0.000000525 0.000002588 0.000000631 42 1 0.000000242 -0.000002134 0.000002715 43 1 0.000000624 -0.000002803 -0.000001677 44 1 -0.000000313 0.000000817 0.000004593 45 1 0.000000411 -0.000001888 -0.000001650 46 1 -0.000000156 0.000001411 -0.000000500 47 1 0.000000253 -0.000000896 -0.000001312 48 1 -0.000000464 0.000002429 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004593 RMS 0.000001262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000080 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= -9.09D-12 DEPred=-1.98D-11 R= 4.59D-01 Trust test= 4.59D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00089 0.00184 0.00292 0.00351 0.00485 Eigenvalues --- 0.00559 0.00970 0.01207 0.01487 0.01616 Eigenvalues --- 0.01825 0.01924 0.01959 0.02072 0.02084 Eigenvalues --- 0.02134 0.02143 0.02153 0.02175 0.02196 Eigenvalues --- 0.02197 0.02209 0.02212 0.02239 0.02251 Eigenvalues --- 0.02267 0.02274 0.02279 0.02304 0.02465 Eigenvalues --- 0.02517 0.02578 0.02860 0.02935 0.03868 Eigenvalues --- 0.04791 0.04938 0.05496 0.05612 0.05676 Eigenvalues --- 0.05751 0.05833 0.06394 0.06585 0.06817 Eigenvalues --- 0.07452 0.08091 0.08457 0.09355 0.11978 Eigenvalues --- 0.13761 0.14567 0.15875 0.15979 0.15987 Eigenvalues --- 0.16001 0.16004 0.16007 0.16010 0.16030 Eigenvalues --- 0.16036 0.16077 0.16131 0.16946 0.17356 Eigenvalues --- 0.17557 0.18875 0.20159 0.21950 0.22384 Eigenvalues --- 0.22739 0.23112 0.23495 0.23797 0.24104 Eigenvalues --- 0.24443 0.24715 0.24950 0.25003 0.25099 Eigenvalues --- 0.25148 0.25773 0.25864 0.26462 0.27391 Eigenvalues --- 0.28618 0.29241 0.29947 0.30497 0.31881 Eigenvalues --- 0.32466 0.33095 0.34198 0.34420 0.34457 Eigenvalues --- 0.34504 0.34746 0.34843 0.35036 0.35208 Eigenvalues --- 0.35405 0.35422 0.35464 0.35508 0.35558 Eigenvalues --- 0.35623 0.35693 0.35861 0.36029 0.36219 Eigenvalues --- 0.36670 0.41277 0.41921 0.42540 0.42808 Eigenvalues --- 0.43043 0.44806 0.45054 0.45809 0.46427 Eigenvalues --- 0.46733 0.47023 0.47611 0.47740 0.47834 Eigenvalues --- 0.48798 0.48858 0.50300 0.51083 0.52846 Eigenvalues --- 0.53653 0.54543 0.56613 0.57727 0.61545 Eigenvalues --- 0.65931 0.67356 1.26605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-8.45848785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43241 0.56759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55553 R15 2.19669 0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -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 0.000326 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.895212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709282 2.571361 2 9 0 -3.564330 -1.101377 1.742723 3 9 0 -7.000658 -1.092413 -1.427735 4 8 0 -0.861641 0.273329 -1.259791 5 7 0 -2.120091 2.033935 0.719863 6 7 0 1.546553 -1.026234 0.237133 7 7 0 -1.816553 2.732714 -0.393795 8 7 0 -3.499012 3.732984 0.722365 9 7 0 8.638069 0.955706 -1.671394 10 6 0 -1.551097 -0.214865 -0.139028 11 6 0 -0.886725 -1.567968 0.262908 12 6 0 -1.421549 0.801589 1.018291 13 6 0 -3.028171 -0.455072 -0.473508 14 6 0 -0.802805 -2.519054 -0.932066 15 6 0 0.476092 -1.389262 0.874508 16 6 0 -3.962144 -0.883083 0.470041 17 6 0 -3.505828 -0.255418 -1.770190 18 6 0 2.646857 -0.972236 1.061826 19 6 0 -5.298108 -1.104221 0.181645 20 6 0 -4.838136 -0.464451 -2.111027 21 6 0 -3.125333 2.640823 1.368302 22 6 0 2.399012 -1.310575 2.369014 23 6 0 -5.713733 -0.885732 -1.123065 24 6 0 3.941205 -0.567678 0.495453 25 6 0 -2.673257 3.739745 -0.348554 26 6 0 5.121315 -0.598898 1.252631 27 6 0 4.005410 -0.137019 -0.837297 28 6 0 6.329454 -0.207870 0.701077 29 6 0 5.208892 0.255649 -1.400058 30 6 0 6.380260 0.223340 -0.632137 31 6 0 7.625028 0.627064 -1.205554 32 1 0 -1.531944 -2.012258 1.027362 33 1 0 -0.362451 1.029542 1.164166 34 1 0 -1.834798 0.404884 1.945660 35 1 0 -0.143713 -2.105458 -1.696714 36 1 0 -1.792612 -2.678746 -1.367357 37 1 0 -0.405892 -3.486463 -0.613708 38 1 0 -1.052406 1.228925 -1.322063 39 1 0 -2.797169 0.066033 -2.525145 40 1 0 -5.986651 -1.434900 0.949974 41 1 0 -5.197087 -0.306513 -3.121710 42 1 0 -3.540214 2.262358 2.292249 43 1 0 3.081811 -1.342849 3.205989 44 1 0 -2.693194 4.502177 -1.115162 45 1 0 5.103091 -0.937991 2.283153 46 1 0 3.093012 -0.114435 -1.422607 47 1 0 7.237083 -0.236626 1.294427 48 1 0 5.248633 0.588966 -2.431683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432247 0.000000 3 F 8.740790 4.675493 0.000000 4 O 4.603976 4.267252 6.291343 0.000000 5 N 5.065632 3.600312 6.181114 2.932995 0.000000 6 N 2.560129 5.328562 8.708099 3.119142 4.800203 7 N 5.924180 4.724372 6.524996 2.776758 1.349319 8 N 7.146097 4.941299 6.337895 4.780573 2.188195 9 N 9.347200 12.836913 15.774154 9.533076 11.073333 10 C 3.855036 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361180 2.389481 3.834541 12 C 3.663282 2.955942 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915610 4.097601 6.379215 2.812165 5.019345 15 C 1.747907 4.142667 7.828808 3.018107 4.299112 16 C 5.222580 1.351158 3.588585 3.733996 3.458983 17 C 6.249030 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249732 9.964282 4.387584 5.646043 19 C 6.528527 2.333015 2.342845 4.863911 4.498610 20 C 7.393881 4.108485 2.353237 4.132970 4.652273 21 C 5.946989 3.786419 6.064077 4.199548 1.341379 22 C 1.711330 5.999788 10.139857 5.129214 5.858988 23 C 7.487969 3.588757 1.338550 4.990483 4.983483 24 C 3.976784 7.627160 11.121977 5.182229 6.599853 25 C 7.065182 5.348262 6.575773 4.016011 2.087414 26 C 4.701655 8.713961 12.424579 6.547427 7.723575 27 C 4.970653 8.055275 11.063224 4.902558 6.682780 28 C 6.075740 9.988511 13.527976 7.469163 8.741902 29 C 6.288124 9.417432 12.283776 6.072179 7.833924 30 C 6.762371 10.309690 13.468970 7.269221 8.795575 31 C 8.187135 11.699640 14.728091 8.494211 10.032640 32 H 2.769453 2.339240 6.064690 3.302164 4.100262 33 H 3.272997 3.889418 7.435485 2.587781 2.072561 34 H 3.395219 2.302452 6.348842 3.352500 2.058586 35 H 4.378014 4.953639 6.936592 2.522886 5.184640 36 H 4.785772 3.911480 5.444616 3.097261 5.164600 37 H 3.825242 4.606207 7.062936 3.842026 5.932258 38 H 5.199049 4.597063 6.386039 0.976439 2.440790 39 H 6.456634 4.490666 4.496179 2.321715 3.855016 40 H 6.931658 2.570472 2.607491 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753846 5.450071 42 H 5.850905 3.408411 6.088303 4.873189 2.131038 43 H 2.446997 6.809600 11.099113 6.173009 6.681563 44 H 8.000529 6.350291 7.067629 4.610711 3.128576 45 H 4.433104 8.685790 12.660777 7.042568 7.965587 46 H 4.898827 7.437310 10.140939 3.976952 6.031759 47 H 6.776345 10.845242 14.520875 8.507256 9.645842 48 H 7.111679 9.897032 12.404841 6.229639 8.143603 6 7 8 9 10 6 N 0.000000 7 N 5.083134 0.000000 8 N 6.952937 2.253224 0.000000 9 N 7.606587 10.681252 12.678805 0.000000 10 C 3.224167 2.970454 4.485742 10.370028 0.000000 11 C 2.492986 4.448788 5.927499 10.041521 1.560074 12 C 3.572223 2.424718 3.605066 10.414128 1.545752 13 C 4.664690 3.411210 4.380824 11.812128 1.533402 14 C 3.019109 5.375732 7.006758 10.087153 2.549144 15 C 1.297660 4.884210 6.485523 8.865571 2.552638 16 C 5.515476 4.292291 4.646099 12.912484 2.575000 17 C 5.490907 3.698249 4.703215 12.204540 2.546233 18 C 1.376119 5.980595 7.747647 6.861637 4.431533 19 C 6.845330 5.212910 5.189188 14.208944 3.864437 20 C 6.825959 4.722363 5.238304 13.557958 3.841314 21 C 6.045938 2.196891 1.322757 12.266091 3.592384 22 C 2.313537 6.461602 7.933198 7.770891 4.805645 23 C 7.387939 5.367774 5.444551 14.479841 4.329657 24 C 2.451807 6.695904 8.596744 5.392259 5.540074 25 C 6.392526 1.322913 1.352326 11.723774 4.116077 26 C 3.740692 7.870475 9.662113 4.830556 6.826806 27 C 2.826850 6.505945 8.586374 4.832318 5.600751 28 C 4.874536 8.729445 10.589123 3.508878 7.925207 29 C 4.211454 7.517001 9.613747 3.510407 6.892680 30 C 5.067721 8.575635 10.571296 2.591161 7.958744 31 C 6.462399 9.707532 11.709307 1.162439 9.276185 32 H 3.327739 4.961397 6.080312 10.932577 2.142768 33 H 2.954641 2.728085 4.164349 9.436907 2.158644 34 H 4.049778 3.300329 3.916926 11.093576 2.193285 35 H 2.785945 5.282415 7.155235 9.300057 2.825147 36 H 4.056501 5.498391 6.956221 11.049922 2.763662 37 H 3.254027 6.380948 7.966988 10.131376 3.498595 38 H 3.777754 1.925353 4.054119 9.700617 1.932044 39 H 5.262238 3.551824 4.948276 11.501525 2.706502 40 H 7.577883 6.046853 5.739963 15.048886 4.727424 41 H 7.568124 5.301550 5.829057 13.968112 4.711478 42 H 6.396369 3.225999 2.151505 12.873553 4.000541 43 H 3.357286 7.318650 8.674082 7.742365 5.824546 44 H 7.097006 2.102348 2.148839 11.886311 4.950527 45 H 4.104016 8.277778 9.912126 5.632104 7.118152 46 H 2.444923 5.767889 7.928324 5.652853 4.819275 47 H 5.841530 9.676539 11.460750 3.490059 8.904346 48 H 4.841162 7.659341 9.816015 3.492967 7.220716 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869071 2.485099 0.000000 16 C 3.157558 3.097308 1.394914 3.824099 4.485281 17 C 3.565947 3.638283 1.396210 3.623926 4.912811 18 C 3.671426 4.438499 5.901750 4.274157 2.218382 19 C 4.436436 4.399977 2.450150 4.842506 5.822602 20 C 4.739933 4.802974 2.440806 4.679236 6.165202 21 C 4.893586 2.531436 3.603647 6.108205 5.427309 22 C 3.911266 4.569724 6.185962 4.754911 2.436670 23 C 5.068173 5.084811 2.796362 5.178942 6.523632 24 C 4.935946 5.559440 7.037312 5.324594 3.581297 25 C 5.633596 3.473874 4.211659 6.558327 6.141742 26 C 6.165646 6.695174 8.331528 6.599628 4.727129 27 C 5.214504 5.811718 7.050160 5.366750 4.117581 28 C 7.356296 7.822894 9.434293 7.673190 5.973910 29 C 6.576290 7.078786 8.319424 6.637657 5.502615 30 C 7.537835 7.995406 9.434192 7.694615 6.303147 31 C 8.912042 9.317537 10.733012 9.000068 7.713592 32 H 1.094573 2.816027 2.629854 2.151243 2.108008 33 H 2.798962 1.093128 3.462963 4.144953 2.576367 34 H 2.760913 1.090029 2.831260 4.230334 3.115532 35 H 2.163581 4.177923 3.541201 1.090941 2.740124 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699188 4.010652 1.093056 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743812 39 H 3.754064 3.871603 2.129349 3.632915 4.938599 40 H 5.147719 5.083965 3.426217 5.620474 6.463345 41 H 5.623711 5.711583 3.426258 5.385127 7.023323 42 H 5.082384 2.871508 3.911013 6.383691 5.610261 43 H 4.945876 5.446549 7.187400 5.796309 3.496817 44 H 6.481441 4.456799 5.009816 7.273568 6.979414 45 H 6.352649 6.870003 8.599407 6.907749 4.857679 46 H 4.559828 5.213285 6.203684 4.604369 3.708125 47 H 8.296551 8.725024 10.418672 8.649077 6.871382 48 H 7.039588 7.512579 8.569127 6.966243 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810997 0.000000 19 C 1.384513 2.782516 7.994662 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731627 4.287554 6.816619 4.489372 4.968114 22 C 6.652304 7.287901 1.372822 8.004550 8.553538 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909680 7.790310 1.469619 9.260197 9.158669 25 C 4.868457 4.321522 7.245381 5.534886 5.046611 26 C 9.121537 9.147842 2.509727 10.486503 10.512989 27 C 8.108493 7.569874 2.479903 9.408994 8.940800 28 C 10.316311 10.141113 3.778348 11.673622 11.519064 29 C 9.428779 8.737536 3.759335 10.712054 10.097861 30 C 10.459650 9.962886 4.270505 11.781721 11.336339 31 C 11.804690 11.180051 5.699207 13.112175 12.543594 32 H 2.737063 3.848247 4.306415 3.965320 4.814157 33 H 4.134940 4.488026 3.615733 5.466169 5.743749 34 H 2.891696 4.127454 4.771043 4.169372 5.121766 35 H 4.557351 3.838211 4.084241 5.576603 4.990207 36 H 3.362633 2.994979 5.340599 4.143313 3.838146 37 H 4.538615 4.624576 4.295117 5.499222 5.569498 38 H 4.017311 2.902305 4.920628 5.072544 4.221581 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646619 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659544 4.779517 7.089174 4.344961 5.339375 43 H 7.570608 8.327176 2.219003 8.912163 9.579552 44 H 5.755357 4.870744 7.951391 6.316564 5.500901 45 H 9.244937 9.539862 2.743336 10.612677 10.879387 46 H 7.344941 6.609491 2.665949 8.600244 7.968660 47 H 11.248119 11.171497 4.654610 12.614357 12.548304 48 H 9.768589 8.819928 4.627223 10.996823 10.146695 21 22 23 24 25 21 C 0.000000 22 C 6.865374 0.000000 23 C 5.034214 8.842610 0.000000 24 C 7.809757 2.537811 9.794824 0.000000 25 C 2.087964 7.656293 5.589222 7.938346 0.000000 26 C 8.860947 3.027165 11.096147 1.402481 9.063276 27 C 7.964205 3.773351 9.752127 1.402074 7.737749 28 C 9.897132 4.409801 12.199399 2.423938 9.886060 29 C 9.100120 4.955239 10.985592 2.424430 8.681754 30 C 10.010109 5.216334 12.154659 2.801100 9.716568 31 C 11.236112 6.621422 13.424526 4.229821 10.792493 32 H 4.930142 4.212458 4.835366 5.685516 6.023395 33 H 3.204904 3.814903 6.126656 4.638938 3.869540 34 H 2.645420 4.587720 5.111643 6.034168 4.133731 35 H 6.388393 4.860806 5.730788 4.884354 6.510187 36 H 6.128441 5.779453 4.318538 6.387748 6.558241 37 H 6.990519 4.636659 5.932658 5.352269 7.578214 38 H 3.678117 5.655563 5.122436 5.609571 3.143103 39 H 4.679334 7.269673 3.373134 7.411564 4.271892 40 H 4.997365 8.505790 2.161841 9.976020 6.280263 41 H 5.756662 9.426394 2.144062 9.831604 5.516549 42 H 1.081221 6.931533 5.128256 8.198122 3.147717 43 H 7.601011 1.080640 9.813830 2.947279 8.460989 44 H 3.133525 8.476918 6.176834 8.503691 1.081383 45 H 9.019524 2.730976 11.340579 2.164020 9.448740 46 H 7.351764 4.035936 8.845529 2.145650 7.018415 47 H 10.754758 5.070999 13.190498 3.407457 10.803969 48 H 9.421959 5.897058 11.138253 3.408126 8.776285 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136429 8.072413 7.514961 8.387777 33 H 5.721131 4.944181 6.821087 6.181749 7.024302 34 H 7.062250 6.492036 8.281272 7.799338 8.611921 35 H 6.220039 4.672106 7.159059 5.857748 7.008484 36 H 7.680657 6.352826 8.737940 7.591627 8.703935 37 H 6.509322 5.543316 7.605439 6.793199 7.734005 38 H 6.934321 5.261397 7.787767 6.336971 7.532046 39 H 8.798643 7.011786 9.683944 8.086952 9.371949 40 H 11.143491 10.233284 12.379579 11.563770 12.577492 41 H 11.211144 9.483313 12.144322 10.562410 11.853846 42 H 9.180941 8.513959 10.297776 9.706022 10.541605 43 H 2.920385 4.319169 4.255578 5.319336 5.297540 44 H 9.627771 8.152953 10.338832 8.975363 10.043373 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158092 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341306 3.261744 0.000000 34 H 9.973356 2.603376 1.780094 0.000000 35 H 8.249924 3.058834 4.249789 4.735871 0.000000 36 H 9.982309 2.499367 4.712257 4.526216 1.776515 37 H 9.042514 2.476769 4.853558 4.871829 1.774490 38 H 8.699061 4.031752 2.587880 3.459652 3.476233 39 H 10.520374 4.305856 4.524070 4.585746 3.527393 40 H 13.934697 4.492632 6.144181 4.649093 6.449382 41 H 12.998071 5.792896 6.597535 6.122851 5.550082 42 H 11.814036 4.889318 3.590346 2.545344 6.820987 43 H 6.631975 5.145994 4.654055 5.368058 5.917946 44 H 11.022268 6.955342 4.763076 5.185874 7.106258 45 H 4.580463 6.837744 5.915697 7.074710 6.688144 46 H 4.597401 5.567252 4.465457 5.991513 3.809947 47 H 2.673269 8.950978 7.705392 9.117821 8.180196 48 H 2.674341 8.044102 6.678959 8.328866 6.072684 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811926 0.000000 39 H 3.143791 4.689566 2.417421 0.000000 40 H 4.950468 6.148080 6.050197 4.949954 0.000000 41 H 4.505074 6.273572 4.772283 2.500857 4.298288 42 H 6.392286 7.163623 4.507817 5.346329 4.632112 43 H 6.816166 5.599039 6.648987 8.330262 9.345324 44 H 7.241568 8.324757 3.667311 4.655989 7.096515 45 H 7.994196 6.725727 7.455417 9.302790 11.180637 46 H 5.517977 4.926177 4.358809 5.995198 9.476974 47 H 9.725452 8.521589 8.815298 10.740900 13.282380 48 H 7.835168 7.203319 6.429921 8.063320 11.906436 41 42 43 44 45 41 H 0.000000 42 H 6.217336 0.000000 43 H 10.471577 7.594976 0.000000 44 H 5.780935 4.164695 9.283715 0.000000 45 H 11.649247 9.216780 2.258563 10.095843 0.000000 46 H 8.464608 7.965487 4.788844 7.408631 4.295500 47 H 13.195291 11.108136 4.705750 11.263782 2.454264 48 H 10.506716 10.117292 6.341165 8.950925 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322677256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1621 965. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2628 2176. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000002394 -0.000001585 2 9 0.000000271 -0.000001796 -0.000000212 3 9 -0.000000272 0.000000957 0.000000190 4 8 -0.000000201 0.000000979 0.000000405 5 7 -0.000000024 -0.000000684 0.000002355 6 7 -0.000000100 -0.000000343 -0.000001031 7 7 -0.000000243 0.000000201 0.000002932 8 7 -0.000000170 -0.000000885 0.000004092 9 7 -0.000000463 0.000001805 -0.000000407 10 6 -0.000000011 0.000000014 0.000000321 11 6 0.000000162 -0.000000362 -0.000001209 12 6 0.000000233 -0.000001071 0.000001015 13 6 -0.000000099 0.000000249 0.000000060 14 6 -0.000000091 0.000000823 -0.000002087 15 6 0.000000291 -0.000000564 -0.000001308 16 6 0.000000193 -0.000000521 -0.000000164 17 6 -0.000000268 0.000001446 0.000000433 18 6 0.000000298 -0.000000853 -0.000001227 19 6 -0.000000099 -0.000000436 -0.000000157 20 6 -0.000000340 0.000001702 0.000000431 21 6 0.000000211 -0.000001379 0.000002815 22 6 0.000000374 -0.000002027 -0.000001464 23 6 0.000000010 0.000000786 0.000000426 24 6 0.000000127 -0.000000315 -0.000001061 25 6 -0.000000084 0.000000212 0.000003954 26 6 0.000000317 -0.000000882 -0.000001333 27 6 -0.000000113 0.000000947 -0.000000843 28 6 -0.000000029 -0.000000428 -0.000001113 29 6 -0.000000257 0.000001433 -0.000000497 30 6 -0.000000125 0.000000844 -0.000000782 31 6 -0.000000057 0.000001443 -0.000000731 32 1 0.000000356 -0.000001035 -0.000001483 33 1 0.000000132 -0.000001072 0.000001085 34 1 0.000000299 -0.000001798 0.000000726 35 1 -0.000000197 0.000001499 -0.000001815 36 1 -0.000000095 0.000001141 -0.000002037 37 1 0.000000048 0.000000518 -0.000003047 38 1 -0.000000284 0.000001206 0.000001345 39 1 -0.000000405 0.000002167 0.000000596 40 1 0.000000272 -0.000001136 -0.000000180 41 1 -0.000000507 0.000002601 0.000000633 42 1 0.000000272 -0.000002162 0.000002674 43 1 0.000000633 -0.000002788 -0.000001633 44 1 -0.000000422 0.000000928 0.000004615 45 1 0.000000423 -0.000001882 -0.000001553 46 1 -0.000000203 0.000001401 -0.000000567 47 1 0.000000239 -0.000000893 -0.000001270 48 1 -0.000000452 0.000002402 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004615 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000048 Search for a local minimum. Step number 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= 1.45D-10 DEPred=-3.90D-11 R=-3.71D+00 Trust test=-3.71D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00046 0.00148 0.00297 0.00366 0.00550 Eigenvalues --- 0.00578 0.00970 0.01230 0.01504 0.01617 Eigenvalues --- 0.01827 0.01940 0.01985 0.02072 0.02083 Eigenvalues --- 0.02137 0.02146 0.02165 0.02177 0.02196 Eigenvalues --- 0.02198 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02266 0.02277 0.02292 0.02308 0.02478 Eigenvalues --- 0.02519 0.02576 0.02864 0.02920 0.03877 Eigenvalues --- 0.04916 0.04953 0.05521 0.05620 0.05682 Eigenvalues --- 0.05739 0.05853 0.06438 0.06609 0.06842 Eigenvalues --- 0.07565 0.08177 0.08523 0.09401 0.12448 Eigenvalues --- 0.14568 0.14707 0.15880 0.15981 0.16001 Eigenvalues --- 0.16003 0.16006 0.16007 0.16014 0.16033 Eigenvalues --- 0.16063 0.16097 0.16155 0.16993 0.17353 Eigenvalues --- 0.17664 0.18947 0.20256 0.21956 0.22399 Eigenvalues --- 0.22759 0.23253 0.23527 0.23956 0.24188 Eigenvalues --- 0.24523 0.24720 0.24958 0.25019 0.25137 Eigenvalues --- 0.25412 0.25804 0.25860 0.26481 0.27423 Eigenvalues --- 0.28727 0.29240 0.29955 0.30779 0.32032 Eigenvalues --- 0.32475 0.33195 0.34397 0.34459 0.34480 Eigenvalues --- 0.34577 0.34777 0.34933 0.35189 0.35371 Eigenvalues --- 0.35410 0.35423 0.35476 0.35508 0.35561 Eigenvalues --- 0.35631 0.35698 0.35859 0.36053 0.36234 Eigenvalues --- 0.37296 0.41511 0.42155 0.42596 0.43016 Eigenvalues --- 0.43151 0.44979 0.45735 0.45871 0.46479 Eigenvalues --- 0.46793 0.47371 0.47654 0.47796 0.48095 Eigenvalues --- 0.48839 0.49159 0.50452 0.51059 0.53082 Eigenvalues --- 0.53647 0.54780 0.56757 0.57663 0.61791 Eigenvalues --- 0.65971 0.67313 1.26900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.30739938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61438 0.38562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 -0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 -0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 -0.00000 0.00000 0.00000 2.64754 R50 2.05010 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1.92752 A55 2.14395 0.00000 -0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 0.00000 1.92226 A58 2.10757 0.00000 -0.00000 0.00000 0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 0.00000 0.00000 -0.00000 0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 -0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 -0.00000 0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 -0.00000 0.00000 0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 -0.00000 -0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 0.00000 2.10086 A71 2.07294 -0.00000 -0.00000 0.00000 -0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 -0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 0.00000 0.00000 -0.00000 0.00000 2.09127 A76 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A78 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 -0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 0.00000 -0.00000 0.00000 0.00000 2.09171 A81 2.09205 -0.00000 -0.00000 0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 -0.00000 0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.12441 0.00000 0.00000 -0.00000 -0.00000 3.12441 D3 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D4 3.13334 -0.00000 0.00000 -0.00000 0.00000 3.13334 D5 -2.80375 0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10329 0.00000 -0.00000 0.00000 -0.00000 3.10329 D9 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98961 -0.00000 -0.00000 -0.00000 -0.00000 -0.98961 D11 1.09528 0.00000 -0.00000 -0.00000 -0.00000 1.09528 D12 -3.12680 -0.00000 -0.00000 -0.00000 -0.00000 -3.12681 D13 2.10345 -0.00000 -0.00001 -0.00000 -0.00001 2.10344 D14 -2.09485 0.00000 -0.00001 -0.00000 -0.00001 -2.09486 D15 -0.03375 -0.00000 -0.00001 -0.00000 -0.00001 -0.03376 D16 -0.00619 0.00000 -0.00000 -0.00000 -0.00000 -0.00620 D17 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D18 -3.10328 0.00000 0.00000 -0.00000 0.00000 -3.10328 D19 0.04556 -0.00000 0.00000 0.00000 0.00000 0.04556 D20 -0.00668 -0.00000 -0.00000 -0.00000 -0.00000 -0.00668 D21 -3.12327 -0.00000 -0.00000 0.00000 0.00000 -3.12327 D22 0.00322 -0.00000 0.00000 0.00000 0.00000 0.00322 D23 -3.13440 -0.00000 -0.00000 0.00000 -0.00000 -3.13440 D24 0.00464 -0.00000 -0.00000 0.00000 -0.00000 0.00464 D25 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D26 0.00836 -0.00000 -0.00000 0.00000 0.00000 0.00836 D27 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D28 -0.00821 0.00000 0.00000 -0.00000 0.00000 -0.00821 D29 3.13856 0.00000 0.00000 -0.00000 0.00000 3.13856 D30 -0.91555 -0.00000 -0.00000 -0.00000 -0.00001 -0.91556 D31 1.25025 0.00000 -0.00000 -0.00000 -0.00001 1.25025 D32 -2.98393 -0.00000 -0.00000 -0.00000 -0.00001 -2.98394 D33 -2.98615 -0.00000 -0.00000 -0.00000 -0.00001 -2.98616 D34 -0.82035 -0.00000 -0.00000 -0.00000 -0.00001 -0.82035 D35 1.22866 -0.00000 -0.00000 -0.00000 -0.00001 1.22865 D36 1.18097 -0.00000 -0.00000 -0.00000 -0.00001 1.18096 D37 -2.93641 -0.00000 -0.00000 -0.00000 -0.00001 -2.93641 D38 -0.88741 -0.00000 -0.00000 -0.00000 -0.00001 -0.88741 D39 1.16969 0.00000 0.00000 -0.00000 -0.00000 1.16969 D40 -0.91474 -0.00000 0.00000 -0.00000 -0.00000 -0.91474 D41 -3.01566 -0.00000 0.00000 -0.00000 -0.00000 -3.01566 D42 -3.06226 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 -3.14013 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 -0.00000 0.00000 3.13818 D101 -3.13667 -0.00000 -0.00000 -0.00000 -0.00000 -3.13667 D102 0.01224 -0.00000 -0.00000 0.00000 -0.00000 0.01224 D103 0.00435 -0.00000 -0.00000 0.00000 -0.00000 0.00435 D104 -3.12993 -0.00000 -0.00000 0.00000 -0.00000 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 -0.00000 0.00000 -0.00350 D108 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 -0.00000 0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 -0.00000 0.00000 3.13215 D112 -0.00596 -0.00000 0.00000 -0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.468968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709244 2.571369 2 9 0 -3.564338 -1.101395 1.742715 3 9 0 -7.000648 -1.092426 -1.427762 4 8 0 -0.861640 0.273349 -1.259775 5 7 0 -2.120113 2.033935 0.719882 6 7 0 1.546559 -1.026230 0.237133 7 7 0 -1.816569 2.732726 -0.393768 8 7 0 -3.499048 3.732973 0.722381 9 7 0 8.638085 0.955652 -1.671416 10 6 0 -1.551100 -0.214857 -0.139019 11 6 0 -0.886720 -1.567958 0.262912 12 6 0 -1.421564 0.801592 1.018306 13 6 0 -3.028170 -0.455070 -0.473508 14 6 0 -0.802795 -2.519038 -0.932067 15 6 0 0.476097 -1.389246 0.874511 16 6 0 -3.962145 -0.883093 0.470032 17 6 0 -3.505821 -0.255408 -1.770192 18 6 0 2.646862 -0.972222 1.061827 19 6 0 -5.298107 -1.104237 0.181628 20 6 0 -4.838126 -0.464445 -2.111037 21 6 0 -3.125366 2.640811 1.368314 22 6 0 2.399015 -1.310543 2.369019 23 6 0 -5.713726 -0.885739 -1.123082 24 6 0 3.941211 -0.567677 0.495449 25 6 0 -2.673281 3.739749 -0.348528 26 6 0 5.121319 -0.598881 1.252631 27 6 0 4.005422 -0.137047 -0.837310 28 6 0 6.329460 -0.207867 0.701073 29 6 0 5.208907 0.255607 -1.400076 30 6 0 6.380272 0.223312 -0.632151 31 6 0 7.625042 0.627022 -1.205573 32 1 0 -1.531935 -2.012255 1.027365 33 1 0 -0.362469 1.029552 1.164189 34 1 0 -1.834817 0.404880 1.945671 35 1 0 -0.143709 -2.105433 -1.696716 36 1 0 -1.792603 -2.678735 -1.367355 37 1 0 -0.405873 -3.486445 -0.613715 38 1 0 -1.052409 1.228944 -1.322042 39 1 0 -2.797160 0.066053 -2.525140 40 1 0 -5.986651 -1.434926 0.949951 41 1 0 -5.197073 -0.306501 -3.121720 42 1 0 -3.540255 2.262336 2.292253 43 1 0 3.081813 -1.342807 3.205995 44 1 0 -2.693217 4.502187 -1.115131 45 1 0 5.103091 -0.937951 2.283161 46 1 0 3.093027 -0.114475 -1.422625 47 1 0 7.237087 -0.236612 1.294427 48 1 0 5.248651 0.588900 -2.431709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740795 4.675493 0.000000 4 O 4.603962 4.267253 6.291342 0.000000 5 N 5.065614 3.600315 6.181112 2.932995 0.000000 6 N 2.560129 5.328573 8.708100 3.119144 4.800223 7 N 5.924159 4.724377 6.524999 2.776759 1.349319 8 N 7.146080 4.941301 6.337886 4.780572 2.188195 9 N 9.347201 12.836934 15.774156 9.533088 11.073383 10 C 3.855027 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361182 2.389480 3.834542 12 C 3.663266 2.955944 6.379400 2.404623 1.447652 13 C 5.009698 2.369991 4.134902 2.417159 2.905838 14 C 3.915620 4.097596 6.379210 2.812166 5.019345 15 C 1.747908 4.142674 7.828811 3.018102 4.299114 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249027 3.613811 3.609941 2.744413 3.655372 18 C 2.535927 6.249744 9.964284 4.387581 5.646057 19 C 6.528532 2.333015 2.342845 4.863911 4.498610 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946975 3.786420 6.064067 4.199546 1.341379 22 C 1.711330 5.999798 10.139861 5.129203 5.858984 23 C 7.487972 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627175 11.121978 5.182231 6.599879 25 C 7.065161 5.348267 6.575772 4.016011 2.087414 26 C 4.701655 8.713974 12.424580 6.547425 7.723593 27 C 4.970654 8.055294 11.063226 4.902570 6.682828 28 C 6.075740 9.988526 13.527978 7.469164 8.741929 29 C 6.288125 9.417453 12.283778 6.072194 7.833977 30 C 6.762371 10.309709 13.468972 7.269230 8.795617 31 C 8.187135 11.699661 14.728092 8.494222 10.032688 32 H 2.769454 2.339243 6.064698 3.302164 4.100263 33 H 3.272974 3.889420 7.435484 2.587782 2.072560 34 H 3.395208 2.302455 6.348842 3.352500 2.058586 35 H 4.378024 4.953633 6.936580 2.522884 5.184639 36 H 4.785778 3.911469 5.444609 3.097268 5.164599 37 H 3.825259 4.606206 7.062936 3.842026 5.932259 38 H 5.199031 4.597065 6.386039 0.976439 2.440789 39 H 6.456627 4.490666 4.496179 2.321714 3.855012 40 H 6.931665 2.570470 2.607492 5.836679 5.199620 41 H 8.349397 5.192342 2.596162 4.753845 5.450067 42 H 5.850895 3.408409 6.088289 4.873187 2.131038 43 H 2.446998 6.809610 11.099118 6.172996 6.681555 44 H 8.000507 6.350297 7.067631 4.610713 3.128576 45 H 4.433103 8.685800 12.660779 7.042561 7.965590 46 H 4.898829 7.437331 10.140941 3.976973 6.031817 47 H 6.776344 10.845257 14.520876 8.507255 9.645863 48 H 7.111680 9.897055 12.404842 6.229659 8.143668 6 7 8 9 10 6 N 0.000000 7 N 5.083150 0.000000 8 N 6.952958 2.253224 0.000000 9 N 7.606587 10.681300 12.678871 0.000000 10 C 3.224175 2.970457 4.485741 10.370044 0.000000 11 C 2.492986 4.448790 5.927499 10.041521 1.560074 12 C 3.572243 2.424718 3.605066 10.414168 1.545752 13 C 4.664694 3.411214 4.380820 11.812139 1.533402 14 C 3.019100 5.375735 7.006755 10.087137 2.549144 15 C 1.297660 4.884209 6.485526 8.865571 2.552637 16 C 5.515483 4.292295 4.646096 12.912498 2.575000 17 C 5.490907 3.698251 4.703206 12.204543 2.546233 18 C 1.376119 5.980603 7.747664 6.861637 4.431536 19 C 6.845336 5.212914 5.189184 14.208954 3.864437 20 C 6.825958 4.722365 5.238293 13.557958 3.841314 21 C 6.045961 2.196891 1.322757 12.266153 3.592381 22 C 2.313537 6.461591 7.933196 7.770892 4.805641 23 C 7.387940 5.367777 5.444543 14.479844 4.329657 24 C 2.451807 6.695924 8.596776 5.392259 5.540082 25 C 6.392543 1.322913 1.352326 11.723832 4.116078 26 C 3.740692 7.870485 9.662135 4.830556 6.826810 27 C 2.826850 6.505990 8.586429 4.832318 5.600768 28 C 4.874536 8.729465 10.589157 3.508879 7.925215 29 C 4.211455 7.517053 9.613811 3.510407 6.892698 30 C 5.067721 8.575674 10.571350 2.591161 7.958758 31 C 6.462399 9.707576 11.709369 1.162439 9.276200 32 H 3.327737 4.961399 6.080312 10.932575 2.142769 33 H 2.954667 2.728083 4.164349 9.436954 2.158644 34 H 4.049799 3.300329 3.916926 11.093617 2.193285 35 H 2.785939 5.282415 7.155230 9.300043 2.825145 36 H 4.056496 5.498396 6.956217 11.049908 2.763663 37 H 3.254011 6.380950 7.966987 10.131344 3.498595 38 H 3.777760 1.925355 4.054117 9.700641 1.932045 39 H 5.262236 3.551823 4.948267 11.501525 2.706502 40 H 7.577888 6.046857 5.739960 15.048898 4.727424 41 H 7.568122 5.301550 5.829044 13.968107 4.711478 42 H 6.396394 3.225999 2.151504 12.873619 4.000538 43 H 3.357286 7.318634 8.674077 7.742365 5.824540 44 H 7.097021 2.102349 2.148838 11.886369 4.950528 45 H 4.104016 8.277772 9.912132 5.632104 7.118151 46 H 2.444924 5.767948 7.928389 5.652853 4.819297 47 H 5.841530 9.676551 11.460778 3.490059 8.904351 48 H 4.841162 7.659407 9.816094 3.492967 7.220738 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824093 4.485285 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438514 5.901753 4.274153 2.218382 19 C 4.436438 4.399977 2.450151 4.842500 5.822607 20 C 4.739935 4.802972 2.440806 4.679233 6.165202 21 C 4.893586 2.531437 3.603642 6.108201 5.427313 22 C 3.911266 4.569722 6.185962 4.754915 2.436670 23 C 5.068175 5.084810 2.796362 5.178938 6.523634 24 C 4.935945 5.559464 7.037317 5.324585 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165646 6.695189 8.331531 6.599624 4.727129 27 C 5.214503 5.811758 7.050170 5.366732 4.117581 28 C 7.356296 7.822917 9.434298 7.673182 5.973910 29 C 6.576289 7.078829 8.319436 6.637638 5.502616 30 C 7.537835 7.995440 9.434201 7.694601 6.303147 31 C 8.912041 9.317575 10.733022 9.000052 7.713593 32 H 1.094573 2.816026 2.629860 2.151243 2.108007 33 H 2.798964 1.093128 3.462963 4.144956 2.576371 34 H 2.760915 1.090029 2.831260 4.230335 3.115540 35 H 2.163581 4.177925 3.541193 1.090941 2.740126 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743807 39 H 3.754065 3.871601 2.129349 3.632915 4.938596 40 H 5.147720 5.083965 3.426217 5.620467 6.463349 41 H 5.623713 5.711581 3.426257 5.385126 7.023322 42 H 5.082384 2.871509 3.911005 6.383687 5.610269 43 H 4.945876 5.446544 7.187399 5.796314 3.496817 44 H 6.481443 4.456799 5.009818 7.273569 6.979413 45 H 6.352649 6.870007 8.599407 6.907751 4.857679 46 H 4.559827 5.213334 6.203698 4.604345 3.708126 47 H 8.296550 8.725041 10.418676 8.649072 6.871382 48 H 7.039587 7.512630 8.569141 6.966219 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636049 6.810995 0.000000 19 C 1.384513 2.782517 7.994668 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731623 4.287545 6.816639 4.489366 4.968103 22 C 6.652309 7.287898 1.372822 8.004557 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909689 7.790310 1.469619 9.260205 9.158668 25 C 4.868459 4.321520 7.245391 5.534888 5.046608 26 C 9.121544 9.147840 2.509727 10.486510 10.512987 27 C 8.108505 7.569878 2.479904 9.409003 8.940801 28 C 10.316320 10.141113 3.778348 11.673630 11.519062 29 C 9.428793 8.737540 3.759335 10.712063 10.097862 30 C 10.459662 9.962888 4.270505 11.781730 11.336339 31 C 11.804703 11.180053 5.699207 13.112184 12.543594 32 H 2.737069 3.848254 4.306414 3.965328 4.814165 33 H 4.134941 4.488025 3.615750 5.466169 5.743748 34 H 2.891697 4.127453 4.771062 4.169372 5.121765 35 H 4.557342 3.838201 4.084239 5.576593 4.990196 36 H 3.362624 2.994981 5.340596 4.143303 3.838145 37 H 4.538614 4.624577 4.295108 5.499222 5.569499 38 H 4.017312 2.902304 4.920627 5.072545 4.221580 39 H 3.350989 1.084197 6.601646 3.866640 2.149059 40 H 2.152548 3.865870 8.646627 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399809 1.084098 42 H 3.659536 4.779506 7.089198 4.344950 5.339360 43 H 7.570613 8.327172 2.219003 8.912170 9.579551 44 H 5.755360 4.870743 7.951399 6.316568 5.500901 45 H 9.244942 9.539859 2.743336 10.612682 10.879384 46 H 7.344956 6.609497 2.665950 8.600255 7.968662 47 H 11.248127 11.171495 4.654609 12.614364 12.548301 48 H 9.768605 8.819934 4.627223 10.996834 10.146696 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034205 8.842612 0.000000 24 C 7.809790 2.537811 9.794827 0.000000 25 C 2.087964 7.656284 5.589221 7.938371 0.000000 26 C 8.860971 3.027165 11.096149 1.402481 9.063289 27 C 7.964259 3.773352 9.752131 1.402074 7.737799 28 C 9.897167 4.409801 12.199402 2.423938 9.886085 29 C 9.100181 4.955239 10.985596 2.424430 8.681813 30 C 10.010161 5.216334 12.154662 2.801100 9.716614 31 C 11.236170 6.621422 13.424530 4.229821 10.792546 32 H 4.930141 4.212458 4.835374 5.685514 6.023397 33 H 3.204906 3.814898 6.126655 4.638968 3.869539 34 H 2.645420 4.587725 5.111642 6.034195 4.133730 35 H 6.388389 4.860812 5.730777 4.884348 6.510184 36 H 6.128435 5.779455 4.318532 6.387741 6.558243 37 H 6.990518 4.636663 5.932658 5.352251 7.578215 38 H 3.678115 5.655550 5.122436 5.609578 3.143103 39 H 4.679324 7.269666 3.373134 7.411560 4.271888 40 H 4.997360 8.505799 2.161842 9.976028 6.280265 41 H 5.756650 9.426392 2.144062 9.831600 5.516544 42 H 1.081221 6.931542 5.128242 8.198159 3.147717 43 H 7.601011 1.080640 9.813834 2.947279 8.460976 44 H 3.133524 8.476907 6.176835 8.503713 1.081383 45 H 9.019534 2.730975 11.340580 2.164020 9.448737 46 H 7.351826 4.035937 8.845534 2.145650 7.018478 47 H 10.754788 5.070998 13.190500 3.407457 10.803987 48 H 9.422031 5.897058 11.138257 3.408126 8.776360 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136427 8.072411 7.514959 8.387775 33 H 5.721150 4.944231 6.821114 6.181802 7.024345 34 H 7.062271 6.492076 8.281298 7.799381 8.611957 35 H 6.220038 4.672088 7.159055 5.857730 7.008472 36 H 7.680654 6.352812 8.737934 7.591612 8.703924 37 H 6.509311 5.543282 7.605423 6.793163 7.733977 38 H 6.934321 5.261421 7.787774 6.336999 7.532064 39 H 8.798637 7.011786 9.683939 8.086953 9.371948 40 H 11.143500 10.233294 12.379588 11.563781 12.577503 41 H 11.211140 9.483309 12.144317 10.562407 11.853842 42 H 9.180972 8.514015 10.297817 9.706085 10.541661 43 H 2.920384 4.319170 4.255577 5.319337 5.297540 44 H 9.627781 8.153002 10.338854 8.975422 10.043418 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341351 3.261742 0.000000 34 H 9.973395 2.603376 1.780094 0.000000 35 H 8.249911 3.058834 4.249795 4.735873 0.000000 36 H 9.982296 2.499365 4.712260 4.526213 1.776515 37 H 9.042483 2.476771 4.853561 4.871831 1.774489 38 H 8.699083 4.031753 2.587879 3.459652 3.476232 39 H 10.520373 4.305862 4.524069 4.585745 3.527384 40 H 13.934709 4.492638 6.144182 4.649093 6.449371 41 H 12.998066 5.792904 6.597533 6.122849 5.550070 42 H 11.814097 4.889317 3.590349 2.545345 6.820982 43 H 6.631975 5.145995 4.654045 5.368061 5.917953 44 H 11.022321 6.955345 4.763075 5.185874 7.106256 45 H 4.580463 6.837743 5.915701 7.074720 6.688150 46 H 4.597401 5.567251 4.465518 5.991559 3.809921 47 H 2.673270 8.950976 7.705412 9.117843 8.180194 48 H 2.674341 8.044100 6.679021 8.328915 6.072659 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977424 4.811925 0.000000 39 H 3.143798 4.689567 2.417419 0.000000 40 H 4.950456 6.148078 6.050198 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392277 7.163621 4.507816 5.346318 4.632102 43 H 6.816169 5.599047 6.648971 8.330253 9.345334 44 H 7.241573 8.324758 3.667313 4.655987 7.096519 45 H 7.994198 6.725727 7.455408 9.302782 11.180645 46 H 5.517958 4.926135 4.358845 5.995201 9.476985 47 H 9.725448 8.521576 8.815300 10.740894 13.282389 48 H 7.835148 7.203275 6.429959 8.063323 11.906448 41 42 43 44 45 41 H 0.000000 42 H 6.217320 0.000000 43 H 10.471574 7.594983 0.000000 44 H 5.780932 4.164694 9.283699 0.000000 45 H 11.649242 9.216797 2.258561 10.095836 0.000000 46 H 8.464606 7.965549 4.788846 7.408693 4.295500 47 H 13.195286 11.108172 4.705748 11.263797 2.454264 48 H 10.506712 10.117365 6.341166 8.951003 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758246 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7315692051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3125 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000506 -0.000002315 -0.000001655 2 9 0.000000354 -0.000001711 -0.000000431 3 9 -0.000000205 0.000000988 0.000000260 4 8 -0.000000200 0.000001126 0.000000479 5 7 0.000000066 -0.000000766 0.000002173 6 7 0.000000114 -0.000000082 -0.000001097 7 7 -0.000000221 0.000000283 0.000002846 8 7 -0.000000022 -0.000000745 0.000003950 9 7 -0.000000257 0.000001883 -0.000000512 10 6 -0.000000021 0.000000049 0.000000094 11 6 0.000000111 -0.000000238 -0.000001165 12 6 0.000000093 -0.000000959 0.000001032 13 6 -0.000000066 0.000000291 0.000000185 14 6 -0.000000034 0.000000774 -0.000002060 15 6 0.000000166 -0.000000892 -0.000001225 16 6 0.000000139 -0.000000661 0.000000075 17 6 -0.000000304 0.000001443 0.000000409 18 6 0.000000215 -0.000000906 -0.000001235 19 6 0.000000117 -0.000000390 -0.000000003 20 6 -0.000000328 0.000001687 0.000000460 21 6 0.000000138 -0.000001435 0.000003094 22 6 0.000000482 -0.000002045 -0.000001517 23 6 -0.000000159 0.000000766 0.000000127 24 6 0.000000085 -0.000000305 -0.000001101 25 6 -0.000000201 0.000000153 0.000003918 26 6 0.000000220 -0.000000950 -0.000001302 27 6 -0.000000131 0.000000897 -0.000000664 28 6 0.000000174 -0.000000372 -0.000001183 29 6 -0.000000224 0.000001482 -0.000000556 30 6 -0.000000111 0.000000814 -0.000000773 31 6 -0.000000319 0.000001369 -0.000000554 32 1 0.000000215 -0.000000997 -0.000001497 33 1 0.000000147 -0.000001092 0.000001071 34 1 0.000000294 -0.000001889 0.000000771 35 1 -0.000000193 0.000001518 -0.000001800 36 1 -0.000000129 0.000001148 -0.000002058 37 1 0.000000040 0.000000521 -0.000002999 38 1 -0.000000263 0.000001112 0.000001388 39 1 -0.000000431 0.000002141 0.000000609 40 1 0.000000194 -0.000001127 -0.000000236 41 1 -0.000000498 0.000002586 0.000000678 42 1 0.000000265 -0.000002272 0.000002772 43 1 0.000000575 -0.000002793 -0.000001645 44 1 -0.000000363 0.000000854 0.000004607 45 1 0.000000415 -0.000001873 -0.000001626 46 1 -0.000000235 0.000001405 -0.000000525 47 1 0.000000212 -0.000000889 -0.000001347 48 1 -0.000000423 0.000002410 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004607 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000027 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 93 DE= -8.69D-11 DEPred=-1.47D-11 R= 5.91D+00 Trust test= 5.91D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00076 0.00199 0.00295 0.00341 0.00470 Eigenvalues --- 0.00560 0.00969 0.01199 0.01480 0.01614 Eigenvalues --- 0.01824 0.01892 0.01959 0.02071 0.02084 Eigenvalues --- 0.02134 0.02141 0.02153 0.02175 0.02195 Eigenvalues --- 0.02197 0.02209 0.02212 0.02239 0.02250 Eigenvalues --- 0.02267 0.02277 0.02280 0.02301 0.02461 Eigenvalues --- 0.02517 0.02580 0.02866 0.02941 0.03850 Eigenvalues --- 0.04725 0.04936 0.05497 0.05610 0.05680 Eigenvalues --- 0.05744 0.05832 0.06366 0.06581 0.06790 Eigenvalues --- 0.07331 0.08029 0.08455 0.09339 0.11828 Eigenvalues --- 0.13614 0.14477 0.15886 0.15971 0.15990 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16028 Eigenvalues --- 0.16042 0.16076 0.16122 0.16914 0.17374 Eigenvalues --- 0.17582 0.18852 0.20038 0.21949 0.22388 Eigenvalues --- 0.22732 0.23145 0.23522 0.23794 0.24168 Eigenvalues --- 0.24492 0.24722 0.24953 0.25000 0.25076 Eigenvalues --- 0.25244 0.25770 0.25851 0.26471 0.27392 Eigenvalues --- 0.28594 0.29263 0.29945 0.30611 0.31883 Eigenvalues --- 0.32435 0.33067 0.34342 0.34444 0.34464 Eigenvalues --- 0.34528 0.34782 0.34825 0.35091 0.35205 Eigenvalues --- 0.35405 0.35421 0.35462 0.35509 0.35561 Eigenvalues --- 0.35628 0.35696 0.35866 0.36034 0.36228 Eigenvalues --- 0.36948 0.41385 0.42041 0.42486 0.42820 Eigenvalues --- 0.43012 0.44869 0.45136 0.45809 0.46449 Eigenvalues --- 0.46745 0.47057 0.47604 0.47723 0.47859 Eigenvalues --- 0.48816 0.48942 0.50366 0.51061 0.52739 Eigenvalues --- 0.53646 0.54587 0.56490 0.57713 0.61531 Eigenvalues --- 0.66092 0.67352 1.26387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.23929746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61239 0.38761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 -0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 0.00000 -0.00000 0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 0.00000 2.59426 R33 2.77718 -0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R35 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 -0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 -0.00000 0.00000 -0.00000 1.95649 A7 1.79293 0.00000 -0.00000 0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 -0.00000 0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 0.00000 1.93211 A12 1.91958 0.00000 -0.00000 0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 -0.00000 0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 -0.00000 0.00000 -0.00000 1.91959 A19 1.90242 0.00000 -0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 -0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 -0.00000 0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 0.00000 -0.00000 1.89467 A25 1.94539 0.00000 -0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 -0.00000 0.00000 1.90676 A27 2.14776 -0.00000 -0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 -0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 0.00000 -0.00000 1.92059 A33 1.90007 0.00000 -0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 -0.00000 0.00000 1.89180 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3.14012 D116 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 -0.00000 0.00000 0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.215205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709265 2.571364 2 9 0 -3.564334 -1.101388 1.742719 3 9 0 -7.000654 -1.092418 -1.427748 4 8 0 -0.861641 0.273338 -1.259783 5 7 0 -2.120102 2.033935 0.719872 6 7 0 1.546556 -1.026233 0.237132 7 7 0 -1.816560 2.732719 -0.393781 8 7 0 -3.499028 3.732979 0.722373 9 7 0 8.638077 0.955680 -1.671405 10 6 0 -1.551099 -0.214862 -0.139024 11 6 0 -0.886722 -1.567964 0.262909 12 6 0 -1.421557 0.801590 1.018299 13 6 0 -3.028170 -0.455072 -0.473508 14 6 0 -0.802800 -2.519047 -0.932067 15 6 0 0.476094 -1.389255 0.874509 16 6 0 -3.962145 -0.883089 0.470037 17 6 0 -3.505825 -0.255412 -1.770191 18 6 0 2.646860 -0.972229 1.061826 19 6 0 -5.298108 -1.104229 0.181637 20 6 0 -4.838132 -0.464446 -2.111031 21 6 0 -3.125349 2.640817 1.368308 22 6 0 2.399013 -1.310559 2.369016 23 6 0 -5.713730 -0.885734 -1.123073 24 6 0 3.941208 -0.567678 0.495451 25 6 0 -2.673266 3.739748 -0.348540 26 6 0 5.121316 -0.598885 1.252632 27 6 0 4.005417 -0.137037 -0.837305 28 6 0 6.329456 -0.207864 0.701076 29 6 0 5.208900 0.255625 -1.400068 30 6 0 6.380266 0.223327 -0.632144 31 6 0 7.625035 0.627044 -1.205563 32 1 0 -1.531939 -2.012258 1.027363 33 1 0 -0.362461 1.029546 1.164178 34 1 0 -1.834808 0.404881 1.945665 35 1 0 -0.143712 -2.105445 -1.696716 36 1 0 -1.792608 -2.678741 -1.367357 37 1 0 -0.405882 -3.486454 -0.613714 38 1 0 -1.052407 1.228934 -1.322052 39 1 0 -2.797166 0.066045 -2.525142 40 1 0 -5.986651 -1.434913 0.949963 41 1 0 -5.197081 -0.306504 -3.121714 42 1 0 -3.540235 2.262347 2.292251 43 1 0 3.081812 -1.342828 3.205992 44 1 0 -2.693202 4.502183 -1.115146 45 1 0 5.103090 -0.937964 2.283159 46 1 0 3.093021 -0.114462 -1.422618 47 1 0 7.237083 -0.236611 1.294430 48 1 0 5.248643 0.588927 -2.431698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603969 4.267252 6.291343 0.000000 5 N 5.065624 3.600315 6.181112 2.932995 0.000000 6 N 2.560129 5.328568 8.708100 3.119143 4.800212 7 N 5.924169 4.724376 6.524998 2.776758 1.349319 8 N 7.146089 4.941303 6.337891 4.780572 2.188195 9 N 9.347201 12.836923 15.774156 9.533082 11.073357 10 C 3.855031 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361182 2.389480 3.834542 12 C 3.663274 2.955944 6.379399 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417160 2.905839 14 C 3.915615 4.097598 6.379214 2.812165 5.019345 15 C 1.747907 4.142670 7.828810 3.018104 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458984 17 C 6.249028 3.613811 3.609941 2.744413 3.655373 18 C 2.535926 6.249738 9.964284 4.387583 5.646049 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393881 4.108485 2.353237 4.132969 4.652270 21 C 5.946983 3.786422 6.064071 4.199547 1.341379 22 C 1.711330 5.999792 10.139860 5.129208 5.858986 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627167 11.121978 5.182230 6.599866 25 C 7.065171 5.348267 6.575773 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547425 7.723581 27 C 4.970654 8.055285 11.063226 4.902565 6.682806 28 C 6.075740 9.988518 13.527977 7.469163 8.741913 29 C 6.288125 9.417443 12.283778 6.072187 7.833952 30 C 6.762371 10.309700 13.468972 7.269226 8.795595 31 C 8.187135 11.699651 14.728092 8.494216 10.032663 32 H 2.769453 2.339241 6.064695 3.302164 4.100263 33 H 3.272985 3.889419 7.435484 2.587783 2.072560 34 H 3.395215 2.302453 6.348841 3.352500 2.058586 35 H 4.378020 4.953635 6.936586 2.522884 5.184639 36 H 4.785775 3.911474 5.444614 3.097264 5.164599 37 H 3.825251 4.606206 7.062937 3.842026 5.932258 38 H 5.199039 4.597064 6.386039 0.976439 2.440789 39 H 6.456631 4.490666 4.496179 2.321715 3.855013 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753846 5.450068 42 H 5.850902 3.408413 6.088295 4.873188 2.131038 43 H 2.446998 6.809605 11.099116 6.173002 6.681558 44 H 8.000518 6.350297 7.067632 4.610712 3.128576 45 H 4.433103 8.685794 12.660778 7.042563 7.965585 46 H 4.898829 7.437322 10.140942 3.976965 6.031792 47 H 6.776344 10.845248 14.520875 8.507254 9.645849 48 H 7.111680 9.897044 12.404843 6.229651 8.143638 6 7 8 9 10 6 N 0.000000 7 N 5.083141 0.000000 8 N 6.952947 2.253224 0.000000 9 N 7.606587 10.681274 12.678836 0.000000 10 C 3.224171 2.970456 4.485742 10.370036 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572233 2.424718 3.605066 10.414148 1.545752 13 C 4.664692 3.411212 4.380823 11.812134 1.533402 14 C 3.019105 5.375733 7.006757 10.087145 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515480 4.292294 4.646099 12.912491 2.575000 17 C 5.490907 3.698249 4.703210 12.204542 2.546233 18 C 1.376119 5.980598 7.747654 6.861637 4.431535 19 C 6.845333 5.212912 5.189188 14.208949 3.864437 20 C 6.825959 4.722364 5.238298 13.557959 3.841314 21 C 6.045950 2.196891 1.322757 12.266121 3.592383 22 C 2.313537 6.461595 7.933196 7.770892 4.805642 23 C 7.387940 5.367775 5.444547 14.479843 4.329657 24 C 2.451807 6.695913 8.596758 5.392259 5.540078 25 C 6.392533 1.322913 1.352326 11.723800 4.116078 26 C 3.740692 7.870476 9.662120 4.830556 6.826808 27 C 2.826850 6.505968 8.586402 4.832318 5.600760 28 C 4.874536 8.729451 10.589136 3.508879 7.925210 29 C 4.211455 7.517028 9.613780 3.510406 6.892690 30 C 5.067721 8.575653 10.571321 2.591161 7.958751 31 C 6.462399 9.707553 11.709336 1.162439 9.276192 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954654 2.728084 4.164349 9.436931 2.158644 34 H 4.049789 3.300329 3.916926 11.093597 2.193285 35 H 2.785943 5.282414 7.155232 9.300051 2.825146 36 H 4.056499 5.498393 6.956220 11.049916 2.763662 37 H 3.254020 6.380948 7.966988 10.131360 3.498595 38 H 3.777756 1.925354 4.054118 9.700628 1.932045 39 H 5.262238 3.551822 4.948270 11.501525 2.706502 40 H 7.577885 6.046856 5.739963 15.048892 4.727424 41 H 7.568124 5.301549 5.829049 13.968110 4.711478 42 H 6.396382 3.225999 2.151504 12.873586 4.000540 43 H 3.357286 7.318641 8.674078 7.742365 5.824543 44 H 7.097013 2.102349 2.148838 11.886337 4.950528 45 H 4.104016 8.277770 9.912123 5.632104 7.118150 46 H 2.444924 5.767923 7.928360 5.652853 4.819288 47 H 5.841530 9.676540 11.460758 3.490059 8.904347 48 H 4.841162 7.659376 9.816057 3.492967 7.220728 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824096 4.485283 17 C 3.565948 3.638282 1.396210 3.623925 4.912812 18 C 3.671426 4.438506 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450150 4.842503 5.822605 20 C 4.739935 4.802972 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603645 6.108204 5.427312 22 C 3.911266 4.569723 6.185962 4.754913 2.436670 23 C 5.068174 5.084809 2.796362 5.178941 6.523634 24 C 4.935946 5.559452 7.037314 5.324590 3.581297 25 C 5.633597 3.473874 4.211661 6.558327 6.141741 26 C 6.165646 6.695180 8.331529 6.599628 4.727129 27 C 5.214504 5.811740 7.050166 5.366740 4.117581 28 C 7.356296 7.822904 9.434295 7.673187 5.973910 29 C 6.576290 7.078809 8.319431 6.637648 5.502616 30 C 7.537835 7.995423 9.434197 7.694609 6.303147 31 C 8.912042 9.317556 10.733017 9.000061 7.713593 32 H 1.094573 2.816026 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576369 34 H 2.760915 1.090029 2.831259 4.230335 3.115537 35 H 2.163581 4.177924 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731217 3.776473 3.743809 39 H 3.754065 3.871601 2.129349 3.632916 4.938598 40 H 5.147719 5.083965 3.426217 5.620470 6.463347 41 H 5.623713 5.711581 3.426257 5.385128 7.023323 42 H 5.082385 2.871509 3.911010 6.383690 5.610266 43 H 4.945876 5.446546 7.187400 5.796312 3.496817 44 H 6.481442 4.456799 5.009818 7.273569 6.979413 45 H 6.352650 6.870002 8.599406 6.907752 4.857679 46 H 4.559828 5.213313 6.203693 4.604355 3.708125 47 H 8.296550 8.725030 10.418673 8.649076 6.871382 48 H 7.039588 7.512607 8.569135 6.966230 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287549 6.816629 4.489370 4.968107 22 C 6.652306 7.287900 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909685 7.790311 1.469619 9.260201 9.158669 25 C 4.868459 4.321521 7.245385 5.534889 5.046609 26 C 9.121540 9.147841 2.509727 10.486506 10.512988 27 C 8.108500 7.569877 2.479904 9.409000 8.940802 28 C 10.316315 10.141113 3.778348 11.673626 11.519063 29 C 9.428787 8.737539 3.759335 10.712059 10.097863 30 C 10.459657 9.962888 4.270505 11.781726 11.336340 31 C 11.804697 11.180053 5.699207 13.112180 12.543595 32 H 2.737067 3.848252 4.306414 3.965325 4.814162 33 H 4.134940 4.488026 3.615741 5.466168 5.743748 34 H 2.891696 4.127452 4.771053 4.169371 5.121764 35 H 4.557346 3.838206 4.084241 5.576598 4.990202 36 H 3.362628 2.994981 5.340598 4.143308 3.838147 37 H 4.538615 4.624578 4.295113 5.499223 5.569500 38 H 4.017313 2.902305 4.920626 5.072545 4.221581 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659541 4.779511 7.089186 4.344956 5.339366 43 H 7.570610 8.327174 2.219003 8.912167 9.579552 44 H 5.755360 4.870744 7.951393 6.316568 5.500901 45 H 9.244939 9.539860 2.743336 10.612679 10.879385 46 H 7.344950 6.609496 2.665950 8.600251 7.968663 47 H 11.248122 11.171496 4.654609 12.614360 12.548303 48 H 9.768598 8.819933 4.627223 10.996829 10.146697 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034209 8.842611 0.000000 24 C 7.809772 2.537811 9.794826 0.000000 25 C 2.087964 7.656287 5.589222 7.938357 0.000000 26 C 8.860956 3.027165 11.096148 1.402481 9.063278 27 C 7.964233 3.773352 9.752130 1.402074 7.737774 28 C 9.897147 4.409801 12.199400 2.423938 9.886068 29 C 9.100151 4.955239 10.985595 2.424430 8.681784 30 C 10.010134 5.216334 12.154661 2.801100 9.716589 31 C 11.236140 6.621422 13.424529 4.229821 10.792517 32 H 4.930143 4.212457 4.835371 5.685515 6.023397 33 H 3.204905 3.814900 6.126655 4.638953 3.869539 34 H 2.645420 4.587723 5.111641 6.034182 4.133730 35 H 6.388391 4.860810 5.730783 4.884352 6.510185 36 H 6.128438 5.779454 4.318536 6.387745 6.558242 37 H 6.990519 4.636662 5.932659 5.352261 7.578215 38 H 3.678116 5.655555 5.122437 5.609573 3.143103 39 H 4.679328 7.269669 3.373134 7.411563 4.271889 40 H 4.997363 8.505794 2.161842 9.976024 6.280266 41 H 5.756654 9.426393 2.144062 9.831603 5.516546 42 H 1.081221 6.931538 5.128249 8.198141 3.147717 43 H 7.601010 1.080640 9.813832 2.947279 8.460981 44 H 3.133524 8.476911 6.176836 8.503700 1.081383 45 H 9.019525 2.730976 11.340579 2.164020 9.448732 46 H 7.351799 4.035937 8.845533 2.145650 7.018450 47 H 10.754769 5.070998 13.190498 3.407457 10.803972 48 H 9.421998 5.897058 11.138257 3.408126 8.776324 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136428 8.072412 7.514960 8.387776 33 H 5.721138 4.944209 6.821099 6.181777 7.024324 34 H 7.062260 6.492058 8.281284 7.799361 8.611940 35 H 6.220040 4.672097 7.159059 5.857739 7.008479 36 H 7.680657 6.352819 8.737939 7.591620 8.703930 37 H 6.509318 5.543298 7.605433 6.793180 7.733991 38 H 6.934319 5.261410 7.787768 6.336985 7.532054 39 H 8.798640 7.011787 9.683942 8.086954 9.371949 40 H 11.143495 10.233290 12.379583 11.563776 12.577498 41 H 11.211143 9.483312 12.144320 10.562410 11.853845 42 H 9.180954 8.513989 10.297795 9.706055 10.541633 43 H 2.920384 4.319170 4.255577 5.319337 5.297540 44 H 9.627771 8.152978 10.338838 8.975392 10.043392 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341329 3.261743 0.000000 34 H 9.973376 2.603376 1.780094 0.000000 35 H 8.249919 3.058834 4.249792 4.735872 0.000000 36 H 9.982304 2.499366 4.712258 4.526214 1.776515 37 H 9.042499 2.476770 4.853559 4.871831 1.774490 38 H 8.699071 4.031753 2.587879 3.459651 3.476232 39 H 10.520374 4.305860 4.524069 4.585745 3.527389 40 H 13.934703 4.492636 6.144181 4.649092 6.449377 41 H 12.998069 5.792901 6.597534 6.122848 5.550077 42 H 11.814066 4.889319 3.590347 2.545345 6.820985 43 H 6.631975 5.145994 4.654049 5.368060 5.917950 44 H 11.022291 6.955345 4.763075 5.185874 7.106256 45 H 4.580463 6.837743 5.915695 7.074713 6.688150 46 H 4.597401 5.567252 4.465492 5.991540 3.809932 47 H 2.673270 8.950977 7.705400 9.117831 8.180197 48 H 2.674341 8.044101 6.678993 8.328893 6.072671 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143796 4.689567 2.417421 0.000000 40 H 4.950462 6.148079 6.050198 4.949954 0.000000 41 H 4.505077 6.273574 4.772283 2.500857 4.298288 42 H 6.392283 7.163624 4.507817 5.346323 4.632108 43 H 6.816168 5.599044 6.648978 8.330258 9.345328 44 H 7.241571 8.324758 3.667312 4.655987 7.096519 45 H 7.994199 6.725730 7.455409 9.302786 11.180640 46 H 5.517966 4.926153 4.358829 5.995201 9.476981 47 H 9.725452 8.521585 8.815296 10.740897 13.282384 48 H 7.835157 7.203295 6.429942 8.063323 11.906443 41 42 43 44 45 41 H 0.000000 42 H 6.217326 0.000000 43 H 10.471576 7.594980 0.000000 44 H 5.780933 4.164694 9.283705 0.000000 45 H 11.649245 9.216785 2.258561 10.095833 0.000000 46 H 8.464608 7.965522 4.788846 7.408666 4.295500 47 H 13.195289 11.108151 4.705748 11.263782 2.454264 48 H 10.506716 10.117331 6.341166 8.950966 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318802765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3152 608. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3330 2969. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000474 -0.000002285 -0.000001512 2 9 0.000000294 -0.000001734 -0.000000463 3 9 -0.000000178 0.000000975 0.000000250 4 8 -0.000000216 0.000001097 0.000000489 5 7 0.000000322 -0.000000833 0.000001993 6 7 0.000000143 -0.000000197 -0.000001044 7 7 -0.000000294 0.000000358 0.000003019 8 7 -0.000000024 -0.000000617 0.000003841 9 7 -0.000000298 0.000001855 -0.000000487 10 6 0.000000031 0.000000105 0.000000071 11 6 0.000000158 -0.000000362 -0.000001168 12 6 0.000000084 -0.000000936 0.000001074 13 6 -0.000000028 0.000000295 0.000000177 14 6 -0.000000053 0.000000781 -0.000002061 15 6 0.000000217 -0.000000775 -0.000001319 16 6 0.000000188 -0.000000661 0.000000238 17 6 -0.000000383 0.000001448 0.000000286 18 6 0.000000234 -0.000000836 -0.000001218 19 6 0.000000067 -0.000000419 -0.000000030 20 6 -0.000000279 0.000001703 0.000000474 21 6 0.000000012 -0.000001401 0.000003052 22 6 0.000000493 -0.000002042 -0.000001647 23 6 -0.000000174 0.000000782 0.000000100 24 6 0.000000042 -0.000000315 -0.000001061 25 6 -0.000000213 0.000000050 0.000003964 26 6 0.000000125 -0.000000941 -0.000001327 27 6 -0.000000151 0.000000871 -0.000000620 28 6 0.000000129 -0.000000443 -0.000000992 29 6 -0.000000417 0.000001462 -0.000000647 30 6 -0.000000180 0.000000785 -0.000000725 31 6 -0.000000023 0.000001467 -0.000000710 32 1 0.000000218 -0.000001008 -0.000001488 33 1 0.000000162 -0.000001103 0.000001068 34 1 0.000000283 -0.000001888 0.000000793 35 1 -0.000000180 0.000001527 -0.000001817 36 1 -0.000000133 0.000001145 -0.000002055 37 1 0.000000043 0.000000532 -0.000003008 38 1 -0.000000291 0.000001116 0.000001373 39 1 -0.000000418 0.000002161 0.000000619 40 1 0.000000201 -0.000001141 -0.000000214 41 1 -0.000000495 0.000002589 0.000000695 42 1 0.000000235 -0.000002303 0.000002821 43 1 0.000000561 -0.000002800 -0.000001652 44 1 -0.000000373 0.000000852 0.000004646 45 1 0.000000431 -0.000001851 -0.000001630 46 1 -0.000000201 0.000001404 -0.000000533 47 1 0.000000256 -0.000000877 -0.000001332 48 1 -0.000000398 0.000002408 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004646 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000045 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=-4.22D-12 R=-9.71D+00 Trust test=-9.71D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00046 0.00143 0.00288 0.00360 0.00554 Eigenvalues --- 0.00586 0.00970 0.01231 0.01494 0.01616 Eigenvalues --- 0.01828 0.01939 0.01980 0.02073 0.02084 Eigenvalues --- 0.02136 0.02146 0.02159 0.02176 0.02196 Eigenvalues --- 0.02197 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02267 0.02277 0.02288 0.02306 0.02468 Eigenvalues --- 0.02519 0.02576 0.02861 0.02917 0.03880 Eigenvalues --- 0.04896 0.04938 0.05516 0.05622 0.05681 Eigenvalues --- 0.05739 0.05853 0.06386 0.06615 0.06845 Eigenvalues --- 0.07516 0.08172 0.08501 0.09383 0.12461 Eigenvalues --- 0.14414 0.14629 0.15898 0.15979 0.16001 Eigenvalues --- 0.16003 0.16006 0.16008 0.16012 0.16032 Eigenvalues --- 0.16065 0.16097 0.16173 0.16975 0.17417 Eigenvalues --- 0.17624 0.18953 0.20317 0.21963 0.22406 Eigenvalues --- 0.22764 0.23205 0.23542 0.23956 0.24172 Eigenvalues --- 0.24577 0.24722 0.24963 0.25016 0.25128 Eigenvalues --- 0.25363 0.25773 0.25859 0.26482 0.27410 Eigenvalues --- 0.28656 0.29239 0.29937 0.30658 0.32034 Eigenvalues --- 0.32524 0.33216 0.34405 0.34458 0.34487 Eigenvalues --- 0.34532 0.34792 0.34991 0.35172 0.35368 Eigenvalues --- 0.35407 0.35424 0.35470 0.35508 0.35560 Eigenvalues --- 0.35642 0.35704 0.35902 0.36036 0.36229 Eigenvalues --- 0.37351 0.41443 0.41899 0.42603 0.43074 Eigenvalues --- 0.43181 0.45136 0.45299 0.45867 0.46463 Eigenvalues --- 0.46779 0.47539 0.47759 0.47844 0.48180 Eigenvalues --- 0.48851 0.48969 0.50334 0.51106 0.52886 Eigenvalues --- 0.53807 0.54738 0.56766 0.57665 0.61841 Eigenvalues --- 0.66119 0.67391 1.26948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.38054700D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47500 0.52500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 -0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 0.00000 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0.00056 D114 -3.13984 -0.00000 -0.00000 0.00000 0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 -0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.772406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709252 2.571368 2 9 0 -3.564336 -1.101393 1.742716 3 9 0 -7.000650 -1.092425 -1.427758 4 8 0 -0.861639 0.273346 -1.259777 5 7 0 -2.120109 2.033936 0.719878 6 7 0 1.546558 -1.026230 0.237133 7 7 0 -1.816565 2.732724 -0.393773 8 7 0 -3.499041 3.732976 0.722377 9 7 0 8.638082 0.955662 -1.671413 10 6 0 -1.551099 -0.214858 -0.139020 11 6 0 -0.886721 -1.567959 0.262912 12 6 0 -1.421562 0.801592 1.018304 13 6 0 -3.028170 -0.455071 -0.473508 14 6 0 -0.802797 -2.519041 -0.932066 15 6 0 0.476096 -1.389248 0.874511 16 6 0 -3.962145 -0.883092 0.470034 17 6 0 -3.505822 -0.255409 -1.770191 18 6 0 2.646861 -0.972224 1.061827 19 6 0 -5.298107 -1.104235 0.181630 20 6 0 -4.838128 -0.464446 -2.111035 21 6 0 -3.125361 2.640814 1.368310 22 6 0 2.399015 -1.310549 2.369018 23 6 0 -5.713727 -0.885739 -1.123080 24 6 0 3.941210 -0.567678 0.495449 25 6 0 -2.673275 3.739749 -0.348534 26 6 0 5.121319 -0.598885 1.252631 27 6 0 4.005419 -0.137042 -0.837308 28 6 0 6.329459 -0.207869 0.701073 29 6 0 5.208904 0.255615 -1.400073 30 6 0 6.380270 0.223317 -0.632149 31 6 0 7.625040 0.627029 -1.205570 32 1 0 -1.531937 -2.012255 1.027365 33 1 0 -0.362467 1.029550 1.164187 34 1 0 -1.834815 0.404881 1.945669 35 1 0 -0.143710 -2.105438 -1.696715 36 1 0 -1.792605 -2.678737 -1.367354 37 1 0 -0.405877 -3.486448 -0.613713 38 1 0 -1.052408 1.228941 -1.322044 39 1 0 -2.797162 0.066051 -2.525140 40 1 0 -5.986650 -1.434923 0.949954 41 1 0 -5.197075 -0.306502 -3.121718 42 1 0 -3.540249 2.262340 2.292251 43 1 0 3.081813 -1.342816 3.205994 44 1 0 -2.693211 4.502186 -1.115138 45 1 0 5.103092 -0.937960 2.283159 46 1 0 3.093023 -0.114467 -1.422621 47 1 0 7.237086 -0.236616 1.294426 48 1 0 5.248647 0.588913 -2.431704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740795 4.675493 0.000000 4 O 4.603964 4.267252 6.291343 0.000000 5 N 5.065619 3.600316 6.181112 2.932994 0.000000 6 N 2.560129 5.328571 8.708100 3.119143 4.800219 7 N 5.924163 4.724377 6.525000 2.776758 1.349319 8 N 7.146085 4.941303 6.337889 4.780571 2.188195 9 N 9.347201 12.836930 15.774155 9.533085 11.073374 10 C 3.855029 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361181 2.389480 3.834542 12 C 3.663270 2.955944 6.379399 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417160 2.905838 14 C 3.915618 4.097594 6.379210 2.812167 5.019345 15 C 1.747908 4.142672 7.828810 3.018102 4.299114 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249028 3.613811 3.609941 2.744414 3.655372 18 C 2.535926 6.249742 9.964284 4.387581 5.646055 19 C 6.528531 2.333015 2.342845 4.863911 4.498611 20 C 7.393882 4.108485 2.353237 4.132970 4.652269 21 C 5.946979 3.786422 6.064069 4.199546 1.341379 22 C 1.711330 5.999796 10.139861 5.129205 5.858986 23 C 7.487972 3.588757 1.338551 4.990483 4.983481 24 C 3.976784 7.627172 11.121978 5.182230 6.599875 25 C 7.065166 5.348268 6.575774 4.016010 2.087414 26 C 4.701655 8.713972 12.424580 6.547425 7.723590 27 C 4.970654 8.055290 11.063225 4.902567 6.682819 28 C 6.075740 9.988523 13.527977 7.469163 8.741925 29 C 6.288125 9.417448 12.283777 6.072190 7.833967 30 C 6.762371 10.309705 13.468971 7.269228 8.795610 31 C 8.187135 11.699657 14.728091 8.494219 10.032679 32 H 2.769454 2.339240 6.064696 3.302164 4.100263 33 H 3.272978 3.889419 7.435484 2.587782 2.072560 34 H 3.395213 2.302454 6.348841 3.352500 2.058586 35 H 4.378022 4.953632 6.936580 2.522885 5.184639 36 H 4.785777 3.911468 5.444609 3.097267 5.164599 37 H 3.825255 4.606203 7.062934 3.842026 5.932258 38 H 5.199034 4.597064 6.386040 0.976439 2.440789 39 H 6.456629 4.490666 4.496179 2.321715 3.855012 40 H 6.931664 2.570471 2.607492 5.836680 5.199621 41 H 8.349398 5.192342 2.596162 4.753846 5.450067 42 H 5.850900 3.408412 6.088291 4.873187 2.131038 43 H 2.446998 6.809609 11.099118 6.172998 6.681558 44 H 8.000512 6.350298 7.067632 4.610711 3.128576 45 H 4.433103 8.685798 12.660779 7.042562 7.965591 46 H 4.898829 7.437326 10.140940 3.976968 6.031806 47 H 6.776344 10.845254 14.520876 8.507254 9.645860 48 H 7.111680 9.897049 12.404841 6.229654 8.143655 6 7 8 9 10 6 N 0.000000 7 N 5.083146 0.000000 8 N 6.952954 2.253224 0.000000 9 N 7.606587 10.681290 12.678859 0.000000 10 C 3.224173 2.970456 4.485741 10.370041 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572240 2.424718 3.605066 10.414161 1.545752 13 C 4.664693 3.411213 4.380821 11.812136 1.533402 14 C 3.019102 5.375734 7.006756 10.087140 2.549144 15 C 1.297660 4.884209 6.485526 8.865571 2.552638 16 C 5.515481 4.292295 4.646098 12.912495 2.575000 17 C 5.490907 3.698250 4.703207 12.204542 2.546234 18 C 1.376119 5.980601 7.747661 6.861637 4.431536 19 C 6.845334 5.212914 5.189186 14.208952 3.864437 20 C 6.825958 4.722365 5.238294 13.557957 3.841314 21 C 6.045957 2.196891 1.322757 12.266142 3.592382 22 C 2.313537 6.461593 7.933198 7.770892 4.805642 23 C 7.387940 5.367777 5.444545 14.479843 4.329657 24 C 2.451807 6.695920 8.596770 5.392259 5.540081 25 C 6.392539 1.322913 1.352326 11.723820 4.116077 26 C 3.740692 7.870483 9.662132 4.830556 6.826810 27 C 2.826850 6.505981 8.586418 4.832318 5.600764 28 C 4.874536 8.729461 10.589152 3.508879 7.925213 29 C 4.211454 7.517042 9.613799 3.510407 6.892694 30 C 5.067721 8.575666 10.571340 2.591161 7.958755 31 C 6.462399 9.707568 11.709358 1.162439 9.276197 32 H 3.327738 4.961398 6.080312 10.932576 2.142769 33 H 2.954663 2.728084 4.164349 9.436947 2.158644 34 H 4.049797 3.300329 3.916926 11.093612 2.193285 35 H 2.785940 5.282415 7.155230 9.300046 2.825146 36 H 4.056497 5.498395 6.956218 11.049911 2.763663 37 H 3.254015 6.380949 7.966987 10.131351 3.498595 38 H 3.777758 1.925354 4.054117 9.700635 1.932045 39 H 5.262237 3.551822 4.948266 11.501524 2.706502 40 H 7.577887 6.046858 5.739963 15.048896 4.727424 41 H 7.568122 5.301550 5.829045 13.968107 4.711478 42 H 6.396390 3.225999 2.151505 12.873608 4.000539 43 H 3.357286 7.318638 8.674080 7.742365 5.824542 44 H 7.097017 2.102349 2.148838 11.886356 4.950528 45 H 4.104016 8.277774 9.912133 5.632104 7.118152 46 H 2.444924 5.767936 7.928376 5.652853 4.819293 47 H 5.841530 9.676549 11.460774 3.490060 8.904350 48 H 4.841162 7.659394 9.816079 3.492967 7.220734 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824093 4.485284 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438512 5.901752 4.274154 2.218382 19 C 4.436437 4.399977 2.450150 4.842500 5.822605 20 C 4.739935 4.802972 2.440806 4.679233 6.165202 21 C 4.893586 2.531437 3.603643 6.108202 5.427313 22 C 3.911266 4.569724 6.185962 4.754914 2.436670 23 C 5.068174 5.084810 2.796362 5.178937 6.523634 24 C 4.935945 5.559461 7.037316 5.324587 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165646 6.695188 8.331530 6.599625 4.727129 27 C 5.214503 5.811752 7.050168 5.366735 4.117581 28 C 7.356296 7.822914 9.434297 7.673183 5.973910 29 C 6.576289 7.078822 8.319433 6.637642 5.502615 30 C 7.537835 7.995435 9.434199 7.694604 6.303147 31 C 8.912041 9.317569 10.733020 9.000056 7.713593 32 H 1.094573 2.816025 2.629859 2.151243 2.108008 33 H 2.798963 1.093128 3.462963 4.144956 2.576371 34 H 2.760915 1.090029 2.831259 4.230335 3.115540 35 H 2.163581 4.177925 3.541193 1.090941 2.740126 36 H 2.170765 4.235768 2.696344 1.093023 3.440312 37 H 2.163395 4.699189 4.010651 1.093055 2.718627 38 H 3.219036 2.407516 2.731217 3.776475 3.743808 39 H 3.754066 3.871601 2.129349 3.632916 4.938597 40 H 5.147719 5.083965 3.426217 5.620466 6.463348 41 H 5.623713 5.711581 3.426257 5.385126 7.023322 42 H 5.082384 2.871509 3.911007 6.383688 5.610269 43 H 4.945876 5.446546 7.187400 5.796313 3.496817 44 H 6.481442 4.456799 5.009818 7.273568 6.979413 45 H 6.352649 6.870008 8.599407 6.907750 4.857679 46 H 4.559827 5.213325 6.203695 4.604350 3.708125 47 H 8.296550 8.725040 10.418675 8.649073 6.871382 48 H 7.039587 7.512621 8.569138 6.966224 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810996 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731625 4.287546 6.816636 4.489368 4.968104 22 C 6.652308 7.287899 1.372822 8.004556 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909687 7.790310 1.469619 9.260203 9.158668 25 C 4.868460 4.321520 7.245389 5.534889 5.046608 26 C 9.121543 9.147841 2.509727 10.486508 10.512987 27 C 8.108502 7.569877 2.479903 9.409001 8.940800 28 C 10.316318 10.141113 3.778348 11.673628 11.519062 29 C 9.428790 8.737538 3.759335 10.712061 10.097861 30 C 10.459660 9.962888 4.270505 11.781728 11.336338 31 C 11.804701 11.180053 5.699207 13.112182 12.543593 32 H 2.737067 3.848253 4.306414 3.965325 4.814163 33 H 4.134940 4.488026 3.615748 5.466169 5.743748 34 H 2.891696 4.127452 4.771061 4.169371 5.121764 35 H 4.557342 3.838203 4.084240 5.576593 4.990197 36 H 3.362624 2.994981 5.340596 4.143302 3.838145 37 H 4.538613 4.624577 4.295109 5.499220 5.569499 38 H 4.017313 2.902305 4.920626 5.072545 4.221581 39 H 3.350989 1.084197 6.601647 3.866640 2.149059 40 H 2.152548 3.865870 8.646625 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399809 1.084098 42 H 3.659538 4.779507 7.089196 4.344953 5.339362 43 H 7.570612 8.327173 2.219003 8.912169 9.579551 44 H 5.755361 4.870743 7.951397 6.316569 5.500901 45 H 9.244941 9.539859 2.743336 10.612681 10.879384 46 H 7.344952 6.609496 2.665950 8.600252 7.968661 47 H 11.248126 11.171496 4.654609 12.614363 12.548302 48 H 9.768601 8.819932 4.627223 10.996831 10.146695 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034206 8.842612 0.000000 24 C 7.809785 2.537811 9.794826 0.000000 25 C 2.087964 7.656287 5.589222 7.938366 0.000000 26 C 8.860968 3.027165 11.096148 1.402481 9.063287 27 C 7.964249 3.773351 9.752129 1.402074 7.737788 28 C 9.897163 4.409801 12.199401 2.423938 9.886080 29 C 9.100170 4.955239 10.985594 2.424430 8.681801 30 C 10.010152 5.216334 12.154661 2.801100 9.716605 31 C 11.236161 6.621422 13.424529 4.229822 10.792535 32 H 4.930141 4.212458 4.835372 5.685515 6.023396 33 H 3.204906 3.814900 6.126655 4.638964 3.869540 34 H 2.645420 4.587727 5.111641 6.034192 4.133731 35 H 6.388390 4.860811 5.730777 4.884349 6.510184 36 H 6.128436 5.779454 4.318531 6.387742 6.558242 37 H 6.990518 4.636662 5.932657 5.352254 7.578214 38 H 3.678115 5.655552 5.122437 5.609576 3.143102 39 H 4.679324 7.269667 3.373134 7.411561 4.271887 40 H 4.997362 8.505797 2.161842 9.976026 6.280267 41 H 5.756651 9.426392 2.144062 9.831601 5.516545 42 H 1.081222 6.931543 5.128244 8.198154 3.147717 43 H 7.601013 1.080640 9.813834 2.947279 8.460980 44 H 3.133524 8.476909 6.176837 8.503708 1.081383 45 H 9.019535 2.730976 11.340580 2.164020 9.448738 46 H 7.351814 4.035937 8.845532 2.145650 7.018464 47 H 10.754784 5.070998 13.190499 3.407457 10.803984 48 H 9.422017 5.897058 11.138256 3.408126 8.776344 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136427 8.072411 7.514960 8.387776 33 H 5.721148 4.944223 6.821111 6.181793 7.024338 34 H 7.062269 6.492070 8.281296 7.799374 8.611953 35 H 6.220038 4.672092 7.159056 5.857734 7.008475 36 H 7.680654 6.352815 8.737935 7.591615 8.703926 37 H 6.509313 5.543289 7.605426 6.793170 7.733983 38 H 6.934320 5.261416 7.787772 6.336992 7.532060 39 H 8.798638 7.011786 9.683940 8.086952 9.371948 40 H 11.143498 10.233292 12.379586 11.563778 12.577501 41 H 11.211140 9.483309 12.144318 10.562406 11.853842 42 H 9.180969 8.514005 10.297812 9.706074 10.541652 43 H 2.920384 4.319170 4.255577 5.319337 5.297540 44 H 9.627779 8.152991 10.338849 8.975409 10.043408 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341345 3.261741 0.000000 34 H 9.973390 2.603375 1.780094 0.000000 35 H 8.249914 3.058834 4.249795 4.735873 0.000000 36 H 9.982299 2.499365 4.712259 4.526213 1.776515 37 H 9.042489 2.476770 4.853560 4.871831 1.774490 38 H 8.699078 4.031752 2.587879 3.459651 3.476233 39 H 10.520373 4.305862 4.524069 4.585744 3.527387 40 H 13.934706 4.492636 6.144181 4.649092 6.449371 41 H 12.998066 5.792903 6.597534 6.122848 5.550072 42 H 11.814088 4.889317 3.590349 2.545345 6.820983 43 H 6.631975 5.145995 4.654048 5.368063 5.917951 44 H 11.022309 6.955344 4.763075 5.185874 7.106256 45 H 4.580463 6.837743 5.915702 7.074721 6.688149 46 H 4.597401 5.567251 4.465508 5.991552 3.809926 47 H 2.673270 8.950977 7.705410 9.117842 8.180194 48 H 2.674341 8.044100 6.679011 8.328907 6.072665 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977424 4.811926 0.000000 39 H 3.143798 4.689568 2.417420 0.000000 40 H 4.950455 6.148076 6.050199 4.949954 0.000000 41 H 4.505076 6.273573 4.772283 2.500857 4.298288 42 H 6.392278 7.163622 4.507815 5.346319 4.632105 43 H 6.816169 5.599045 6.648974 8.330255 9.345332 44 H 7.241571 8.324757 3.667311 4.655986 7.096521 45 H 7.994197 6.725726 7.455409 9.302784 11.180643 46 H 5.517962 4.926144 4.358837 5.995200 9.476982 47 H 9.725449 8.521578 8.815299 10.740895 13.282387 48 H 7.835152 7.203284 6.429951 8.063322 11.906445 41 42 43 44 45 41 H 0.000000 42 H 6.217321 0.000000 43 H 10.471575 7.594985 0.000000 44 H 5.780932 4.164694 9.283702 0.000000 45 H 11.649243 9.216797 2.258561 10.095838 0.000000 46 H 8.464605 7.965538 4.788846 7.408679 4.295500 47 H 13.195287 11.108168 4.705748 11.263793 2.454264 48 H 10.506712 10.117352 6.341166 8.950986 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7316796461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3710 2970. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000498 -0.000002321 -0.000001621 2 9 0.000000333 -0.000001750 -0.000000278 3 9 -0.000000188 0.000000986 0.000000252 4 8 -0.000000247 0.000001070 0.000000466 5 7 -0.000000114 -0.000000700 0.000002410 6 7 0.000000038 -0.000000170 -0.000001157 7 7 -0.000000102 0.000000196 0.000002795 8 7 -0.000000022 -0.000000929 0.000004166 9 7 -0.000000318 0.000001862 -0.000000478 10 6 -0.000000028 0.000000001 0.000000170 11 6 0.000000085 -0.000000272 -0.000001187 12 6 0.000000153 -0.000001018 0.000001049 13 6 -0.000000087 0.000000284 0.000000131 14 6 -0.000000044 0.000000795 -0.000002082 15 6 0.000000193 -0.000000798 -0.000001229 16 6 0.000000064 -0.000000587 -0.000000204 17 6 -0.000000212 0.000001428 0.000000528 18 6 0.000000182 -0.000000864 -0.000001252 19 6 0.000000103 -0.000000393 -0.000000055 20 6 -0.000000359 0.000001687 0.000000462 21 6 0.000000144 -0.000001404 0.000002980 22 6 0.000000429 -0.000002097 -0.000001411 23 6 -0.000000143 0.000000749 0.000000290 24 6 0.000000145 -0.000000284 -0.000001097 25 6 -0.000000246 0.000000261 0.000003867 26 6 0.000000307 -0.000000938 -0.000001293 27 6 -0.000000109 0.000000937 -0.000000776 28 6 0.000000131 -0.000000348 -0.000001253 29 6 -0.000000131 0.000001472 -0.000000489 30 6 -0.000000070 0.000000848 -0.000000801 31 6 -0.000000388 0.000001335 -0.000000540 32 1 0.000000287 -0.000001013 -0.000001498 33 1 0.000000142 -0.000001078 0.000001079 34 1 0.000000323 -0.000001832 0.000000711 35 1 -0.000000200 0.000001506 -0.000001794 36 1 -0.000000099 0.000001148 -0.000002043 37 1 0.000000043 0.000000518 -0.000003012 38 1 -0.000000259 0.000001159 0.000001345 39 1 -0.000000411 0.000002151 0.000000594 40 1 0.000000221 -0.000001122 -0.000000247 41 1 -0.000000514 0.000002595 0.000000636 42 1 0.000000325 -0.000002199 0.000002630 43 1 0.000000600 -0.000002793 -0.000001635 44 1 -0.000000369 0.000000901 0.000004572 45 1 0.000000407 -0.000001881 -0.000001602 46 1 -0.000000248 0.000001396 -0.000000534 47 1 0.000000200 -0.000000892 -0.000001331 48 1 -0.000000443 0.000002399 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004572 RMS 0.000001253 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 0.000000029 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= -4.41D-11 DEPred=-3.77D-12 R= 1.17D+01 Trust test= 1.17D+01 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00071 0.00182 0.00292 0.00347 0.00477 Eigenvalues --- 0.00563 0.00970 0.01201 0.01482 0.01615 Eigenvalues --- 0.01827 0.01908 0.01957 0.02071 0.02084 Eigenvalues --- 0.02135 0.02141 0.02154 0.02175 0.02195 Eigenvalues --- 0.02197 0.02209 0.02212 0.02239 0.02250 Eigenvalues --- 0.02266 0.02275 0.02279 0.02304 0.02463 Eigenvalues --- 0.02517 0.02587 0.02867 0.02931 0.03864 Eigenvalues --- 0.04742 0.04938 0.05499 0.05611 0.05683 Eigenvalues --- 0.05752 0.05846 0.06384 0.06609 0.06795 Eigenvalues --- 0.07423 0.08065 0.08466 0.09339 0.11864 Eigenvalues --- 0.13635 0.14528 0.15878 0.15979 0.15993 Eigenvalues --- 0.16001 0.16004 0.16008 0.16010 0.16032 Eigenvalues --- 0.16052 0.16079 0.16119 0.16945 0.17357 Eigenvalues --- 0.17606 0.18851 0.20114 0.21955 0.22398 Eigenvalues --- 0.22738 0.23149 0.23537 0.23812 0.24176 Eigenvalues --- 0.24529 0.24725 0.24957 0.25003 0.25090 Eigenvalues --- 0.25298 0.25761 0.25857 0.26471 0.27409 Eigenvalues --- 0.28617 0.29266 0.29937 0.30635 0.31918 Eigenvalues --- 0.32441 0.33049 0.34341 0.34451 0.34473 Eigenvalues --- 0.34540 0.34807 0.34829 0.35182 0.35272 Eigenvalues --- 0.35405 0.35422 0.35463 0.35509 0.35560 Eigenvalues --- 0.35635 0.35723 0.35862 0.36034 0.36242 Eigenvalues --- 0.37184 0.41431 0.42080 0.42484 0.42867 Eigenvalues --- 0.43048 0.44855 0.45316 0.45815 0.46448 Eigenvalues --- 0.46775 0.47378 0.47674 0.47736 0.47887 Eigenvalues --- 0.48822 0.48944 0.50329 0.51110 0.52890 Eigenvalues --- 0.53653 0.54632 0.56552 0.57668 0.61755 Eigenvalues --- 0.66132 0.67381 1.26489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-7.95720556D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.14988049D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63845 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 -0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04261 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A59 2.25335 0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 -0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 -0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13334 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D5 -2.80375 0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 -0.00000 0.00000 0.00000 0.00000 -0.72374 D7 1.39851 -0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10329 0.00000 0.00000 0.00000 0.00000 3.10329 D9 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 0.00000 0.00000 0.00000 0.00000 -0.98961 D11 1.09528 0.00000 0.00000 0.00000 0.00000 1.09528 D12 -3.12681 0.00000 0.00000 0.00000 0.00000 -3.12680 D13 2.10344 0.00000 0.00000 0.00001 0.00001 2.10345 D14 -2.09486 0.00000 0.00000 0.00001 0.00001 -2.09485 D15 -0.03376 0.00000 0.00000 0.00001 0.00001 -0.03375 D16 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00619 D17 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D18 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D19 0.04556 0.00000 0.00000 -0.00000 -0.00000 0.04556 D20 -0.00668 -0.00000 0.00000 0.00000 0.00000 -0.00668 D21 -3.12327 -0.00000 0.00000 -0.00000 -0.00000 -3.12327 D22 0.00322 0.00000 0.00000 -0.00000 -0.00000 0.00322 D23 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D24 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D27 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D30 -0.91556 0.00000 0.00000 0.00001 0.00001 -0.91555 D31 1.25025 0.00000 0.00000 0.00001 0.00001 1.25025 D32 -2.98394 0.00000 0.00000 0.00001 0.00001 -2.98393 D33 -2.98616 0.00000 0.00000 0.00001 0.00001 -2.98615 D34 -0.82035 0.00000 0.00000 0.00001 0.00001 -0.82034 D35 1.22865 0.00000 0.00000 0.00001 0.00001 1.22866 D36 1.18096 -0.00000 0.00000 0.00001 0.00001 1.18097 D37 -2.93641 0.00000 0.00000 0.00001 0.00001 -2.93641 D38 -0.88741 -0.00000 0.00000 0.00001 0.00001 -0.88741 D39 1.16969 0.00000 0.00000 -0.00000 -0.00000 1.16969 D40 -0.91474 0.00000 0.00000 -0.00000 -0.00000 -0.91474 D41 -3.01566 0.00000 0.00000 -0.00000 -0.00000 -3.01566 D42 -3.06226 -0.00000 0.00000 -0.00000 -0.00000 -3.06226 D43 1.13650 -0.00000 0.00000 -0.00000 -0.00000 1.13650 D44 -0.96442 -0.00000 0.00000 -0.00000 -0.00000 -0.96442 D45 -0.95674 0.00000 0.00000 -0.00000 -0.00000 -0.95674 D46 -3.04116 0.00000 0.00000 -0.00000 -0.00000 -3.04116 D47 1.14110 0.00000 0.00000 -0.00000 -0.00000 1.14110 D48 -3.09024 0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 0.00000 0.00000 0.00000 0.00000 0.05674 D50 1.13268 0.00000 0.00000 0.00000 0.00000 1.13268 D51 -2.00353 0.00000 0.00000 0.00000 0.00000 -2.00353 D52 -0.97995 0.00000 0.00000 0.00000 0.00000 -0.97995 D53 2.16702 0.00000 0.00000 0.00000 0.00000 2.16702 D54 1.12570 -0.00000 0.00000 0.00000 0.00000 1.12570 D55 -0.97618 -0.00000 0.00000 0.00000 0.00000 -0.97618 D56 -3.06617 -0.00000 0.00000 0.00000 0.00000 -3.06616 D57 -1.06771 0.00000 0.00000 0.00000 0.00000 -1.06771 D58 3.11360 0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02361 0.00000 0.00000 0.00000 0.00000 1.02362 D60 -3.11752 0.00000 0.00000 0.00000 0.00000 -3.11752 D61 1.06379 0.00000 0.00000 0.00000 0.00000 1.06379 D62 -1.02620 0.00000 0.00000 0.00000 0.00000 -1.02620 D63 1.92717 0.00000 0.00000 0.00002 0.00002 1.92719 D64 -1.24112 0.00000 0.00000 0.00002 0.00002 -1.24110 D65 -2.17871 0.00000 0.00000 0.00002 0.00002 -2.17870 D66 0.93617 0.00000 0.00000 0.00002 0.00002 0.93619 D67 -0.11112 0.00000 0.00000 0.00002 0.00002 -0.11110 D68 3.00377 0.00000 0.00000 0.00002 0.00002 3.00378 D69 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D70 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D71 3.13620 0.00000 0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D74 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D78 0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D86 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D87 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D88 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D89 -3.04737 -0.00000 0.00000 0.00002 0.00002 -3.04735 D90 0.09480 0.00000 0.00000 0.00002 0.00002 0.09483 D91 0.09871 0.00000 0.00000 0.00003 0.00003 0.09874 D92 -3.04230 0.00000 0.00000 0.00003 0.00003 -3.04227 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D102 0.01224 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00000 0.00000 -3.12992 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 -0.00000 -0.00000 3.13215 D112 -0.00596 0.00000 0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.391187D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709286 2.571362 2 9 0 -3.564331 -1.101375 1.742726 3 9 0 -7.000662 -1.092409 -1.427729 4 8 0 -0.861641 0.273320 -1.259794 5 7 0 -2.120087 2.033934 0.719856 6 7 0 1.546552 -1.026236 0.237134 7 7 0 -1.816547 2.732710 -0.393804 8 7 0 -3.499001 3.732989 0.722355 9 7 0 8.638064 0.955721 -1.671389 10 6 0 -1.551097 -0.214870 -0.139029 11 6 0 -0.886726 -1.567972 0.262910 12 6 0 -1.421547 0.801588 1.018287 13 6 0 -3.028171 -0.455076 -0.473507 14 6 0 -0.802806 -2.519061 -0.932062 15 6 0 0.476092 -1.389265 0.874509 16 6 0 -3.962145 -0.883083 0.470044 17 6 0 -3.505829 -0.255422 -1.770189 18 6 0 2.646856 -0.972237 1.061827 19 6 0 -5.298110 -1.104218 0.181650 20 6 0 -4.838139 -0.464453 -2.111024 21 6 0 -3.125326 2.640828 1.368294 22 6 0 2.399012 -1.310577 2.369015 23 6 0 -5.713736 -0.885730 -1.123060 24 6 0 3.941203 -0.567678 0.495454 25 6 0 -2.673246 3.739744 -0.348565 26 6 0 5.121317 -0.598916 1.252625 27 6 0 4.005404 -0.136996 -0.837289 28 6 0 6.329455 -0.207884 0.701073 29 6 0 5.208886 0.255675 -1.400049 30 6 0 6.380257 0.223348 -0.632134 31 6 0 7.625024 0.627075 -1.205550 32 1 0 -1.531943 -2.012261 1.027366 33 1 0 -0.362450 1.029539 1.164162 34 1 0 -1.834799 0.404885 1.945656 35 1 0 -0.143715 -2.105467 -1.696712 36 1 0 -1.792614 -2.678752 -1.367352 37 1 0 -0.405894 -3.486469 -0.613703 38 1 0 -1.052403 1.228917 -1.322068 39 1 0 -2.797171 0.066026 -2.525145 40 1 0 -5.986652 -1.434894 0.949980 41 1 0 -5.197090 -0.306515 -3.121707 42 1 0 -3.540209 2.262367 2.292241 43 1 0 3.081812 -1.342849 3.205990 44 1 0 -2.693182 4.502175 -1.115175 45 1 0 5.103095 -0.938028 2.283141 46 1 0 3.093004 -0.114399 -1.422596 47 1 0 7.237086 -0.236655 1.294418 48 1 0 5.248623 0.589009 -2.431669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740791 4.675493 0.000000 4 O 4.603977 4.267253 6.291342 0.000000 5 N 5.065636 3.600315 6.181112 2.932995 0.000000 6 N 2.560129 5.328562 8.708100 3.119140 4.800199 7 N 5.924182 4.724375 6.524997 2.776758 1.349319 8 N 7.146100 4.941306 6.337898 4.780574 2.188195 9 N 9.347200 12.836910 15.774155 9.533074 11.073320 10 C 3.855038 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094695 6.361182 2.389481 3.834542 12 C 3.663285 2.955943 6.379399 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905840 14 C 3.915609 4.097602 6.379219 2.812164 5.019345 15 C 1.747907 4.142668 7.828810 3.018107 4.299111 16 C 5.222581 1.351158 3.588585 3.733996 3.458984 17 C 6.249031 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249732 9.964283 4.387584 5.646039 19 C 6.528528 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652271 21 C 5.946993 3.786425 6.064077 4.199548 1.341379 22 C 1.711330 5.999789 10.139859 5.129215 5.858988 23 C 7.487970 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627159 11.121977 5.182228 6.599847 25 C 7.065184 5.348268 6.575776 4.016012 2.087414 26 C 4.701655 8.713962 12.424580 6.547430 7.723579 27 C 4.970653 8.055271 11.063224 4.902551 6.682760 28 C 6.075740 9.988511 13.527978 7.469165 8.741902 29 C 6.288124 9.417428 12.283776 6.072173 7.833904 30 C 6.762371 10.309689 13.468971 7.269219 8.795564 31 C 8.187134 11.699638 14.728091 8.494209 10.032628 32 H 2.769451 2.339241 6.064693 3.302164 4.100264 33 H 3.272999 3.889418 7.435484 2.587784 2.072561 34 H 3.395224 2.302452 6.348839 3.352500 2.058586 35 H 4.378013 4.953640 6.936596 2.522884 5.184639 36 H 4.785770 3.911481 5.444620 3.097259 5.164600 37 H 3.825240 4.606208 7.062940 3.842025 5.932258 38 H 5.199050 4.597064 6.386039 0.976439 2.440789 39 H 6.456634 4.490666 4.496179 2.321714 3.855014 40 H 6.931659 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450069 42 H 5.850910 3.408418 6.088304 4.873191 2.131038 43 H 2.446998 6.809601 11.099115 6.173010 6.681562 44 H 8.000531 6.350297 7.067633 4.610712 3.128576 45 H 4.433103 8.685793 12.660779 7.042574 7.965600 46 H 4.898828 7.437304 10.140938 3.976940 6.031729 47 H 6.776344 10.845244 14.520877 8.507260 9.645848 48 H 7.111679 9.897027 12.404840 6.229630 8.143575 6 7 8 9 10 6 N 0.000000 7 N 5.083129 0.000000 8 N 6.952932 2.253224 0.000000 9 N 7.606587 10.681236 12.678785 0.000000 10 C 3.224166 2.970455 4.485744 10.370025 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572220 2.424718 3.605066 10.414120 1.545752 13 C 4.664690 3.411212 4.380828 11.812126 1.533402 14 C 3.019111 5.375732 7.006760 10.087158 2.549144 15 C 1.297660 4.884208 6.485522 8.865571 2.552638 16 C 5.515476 4.292293 4.646104 12.912482 2.575000 17 C 5.490907 3.698249 4.703217 12.204540 2.546233 18 C 1.376119 5.980591 7.747642 6.861637 4.431532 19 C 6.845331 5.212911 5.189193 14.208943 3.864438 20 C 6.825960 4.722363 5.238305 13.557958 3.841315 21 C 6.045935 2.196891 1.322757 12.266075 3.592385 22 C 2.313537 6.461600 7.933197 7.770891 4.805645 23 C 7.387939 5.367774 5.444554 14.479840 4.329657 24 C 2.451807 6.695896 8.596735 5.392259 5.540073 25 C 6.392520 1.322913 1.352325 11.723754 4.116078 26 C 3.740691 7.870478 9.662115 4.830556 6.826808 27 C 2.826851 6.505921 8.586348 4.832317 5.600745 28 C 4.874536 8.729444 10.589121 3.508878 7.925208 29 C 4.211456 7.516977 9.613720 3.510406 6.892674 30 C 5.067721 8.575623 10.571280 2.591161 7.958742 31 C 6.462399 9.707518 11.709289 1.162439 9.276182 32 H 3.327739 4.961398 6.080316 10.932577 2.142768 33 H 2.954637 2.728085 4.164347 9.436898 2.158644 34 H 4.049776 3.300329 3.916926 11.093570 2.193284 35 H 2.785947 5.282413 7.155235 9.300062 2.825147 36 H 4.056503 5.498390 6.956224 11.049927 2.763661 37 H 3.254031 6.380947 7.966990 10.131384 3.498595 38 H 3.777750 1.925353 4.054119 9.700609 1.932045 39 H 5.262238 3.551823 4.948276 11.501524 2.706501 40 H 7.577883 6.046855 5.739968 15.048885 4.727425 41 H 7.568125 5.301549 5.829057 13.968113 4.711478 42 H 6.396367 3.225999 2.151504 12.873539 4.000543 43 H 3.357286 7.318648 8.674080 7.742363 5.824546 44 H 7.097000 2.102349 2.148838 11.886288 4.950528 45 H 4.104014 8.277790 9.912140 5.632104 7.118156 46 H 2.444926 5.767854 7.928287 5.652853 4.819265 47 H 5.841529 9.676544 11.460755 3.490059 8.904348 48 H 4.841163 7.659307 9.815977 3.492966 7.220708 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069618 0.000000 15 C 1.504414 2.901989 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824100 4.485282 17 C 3.565948 3.638282 1.396210 3.623928 4.912812 18 C 3.671426 4.438497 5.901749 4.274158 2.218382 19 C 4.436438 4.399977 2.450150 4.842508 5.822604 20 C 4.739936 4.802972 2.440806 4.679239 6.165204 21 C 4.893588 2.531437 3.603650 6.108207 5.427309 22 C 3.911266 4.569725 6.185963 4.754911 2.436670 23 C 5.068175 5.084809 2.796361 5.178946 6.523634 24 C 4.935946 5.559437 7.037311 5.324596 3.581296 25 C 5.633597 3.473874 4.211663 6.558328 6.141740 26 C 6.165645 6.695177 8.331529 6.599625 4.727128 27 C 5.214505 5.811704 7.050156 5.366759 4.117582 28 C 7.356296 7.822895 9.434294 7.673188 5.973910 29 C 6.576291 7.078772 8.319421 6.637667 5.502616 30 C 7.537836 7.995399 9.434190 7.694619 6.303147 31 C 8.912042 9.317530 10.733011 9.000072 7.713592 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798961 1.093128 3.462963 4.144953 2.576366 34 H 2.760913 1.090029 2.831258 4.230335 3.115533 35 H 2.163581 4.177922 3.541202 1.090941 2.740124 36 H 2.170765 4.235768 2.696349 1.093023 3.440312 37 H 2.163395 4.699188 4.010653 1.093055 2.718628 38 H 3.219036 2.407516 2.731217 3.776472 3.743811 39 H 3.754065 3.871601 2.129348 3.632916 4.938600 40 H 5.147720 5.083964 3.426217 5.620476 6.463345 41 H 5.623713 5.711581 3.426257 5.385131 7.023324 42 H 5.082387 2.871509 3.911016 6.383695 5.610263 43 H 4.945876 5.446549 7.187401 5.796310 3.496818 44 H 6.481442 4.456799 5.009819 7.273569 6.979412 45 H 6.352647 6.870014 8.599410 6.907740 4.857676 46 H 4.559831 5.213263 6.203678 4.604386 3.708127 47 H 8.296549 8.725029 10.418675 8.649073 6.871381 48 H 7.039590 7.512560 8.569122 6.966256 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810997 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145550 2.424299 0.000000 21 C 3.731631 4.287555 6.816616 4.489375 4.968114 22 C 6.652305 7.287902 1.372822 8.004551 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909680 7.790310 1.469619 9.260197 9.158670 25 C 4.868461 4.321524 7.245376 5.534890 5.046613 26 C 9.121538 9.147844 2.509727 10.486504 10.512991 27 C 8.108489 7.569872 2.479904 9.408992 8.940799 28 C 10.316312 10.141115 3.778348 11.673623 11.519065 29 C 9.428776 8.737534 3.759335 10.712052 10.097860 30 C 10.459649 9.962886 4.270505 11.781720 11.336340 31 C 11.804689 11.180050 5.699206 13.112174 12.543594 32 H 2.737066 3.848249 4.306414 3.965323 4.814160 33 H 4.134940 4.488026 3.615730 5.466168 5.743749 34 H 2.891694 4.127452 4.771043 4.169369 5.121763 35 H 4.557352 3.838213 4.084242 5.576606 4.990211 36 H 3.362635 2.994981 5.340599 4.143316 3.838150 37 H 4.538617 4.624578 4.295119 5.499225 5.569502 38 H 4.017313 2.902305 4.920625 5.072545 4.221581 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646619 1.083406 3.410364 41 H 3.841640 2.165542 8.914743 3.399809 1.084098 42 H 3.659548 4.779518 7.089172 4.344964 5.339375 43 H 7.570608 8.327177 2.219003 8.912164 9.579553 44 H 5.755361 4.870746 7.951385 6.316569 5.500904 45 H 9.244940 9.539865 2.743336 10.612679 10.879389 46 H 7.344936 6.609487 2.665950 8.600241 7.968658 47 H 11.248121 11.171500 4.654609 12.614359 12.548306 48 H 9.768584 8.819924 4.627223 10.996819 10.146693 21 22 23 24 25 21 C 0.000000 22 C 6.865374 0.000000 23 C 5.034215 8.842611 0.000000 24 C 7.809750 2.537811 9.794824 0.000000 25 C 2.087964 7.656291 5.589224 7.938337 0.000000 26 C 8.860950 3.027165 11.096148 1.402481 9.063277 27 C 7.964183 3.773350 9.752125 1.402074 7.737722 28 C 9.897132 4.409801 12.199400 2.423938 9.886058 29 C 9.100097 4.955238 10.985590 2.424430 8.681726 30 C 10.010096 5.216333 12.154659 2.801100 9.716552 31 C 11.236098 6.621421 13.424526 4.229821 10.792475 32 H 4.930145 4.212457 4.835369 5.685515 6.023398 33 H 3.204904 3.814903 6.126655 4.638933 3.869540 34 H 2.645420 4.587723 5.111640 6.034166 4.133730 35 H 6.388394 4.860807 5.730791 4.884356 6.510186 36 H 6.128443 5.779453 4.318542 6.387749 6.558242 37 H 6.990522 4.636659 5.932661 5.352273 7.578215 38 H 3.678117 5.655563 5.122436 5.609567 3.143103 39 H 4.679333 7.269673 3.373134 7.411564 4.271893 40 H 4.997368 8.505791 2.161842 9.976019 6.280267 41 H 5.756661 9.426396 2.144062 9.831605 5.516550 42 H 1.081221 6.931535 5.128257 8.198117 3.147717 43 H 7.601011 1.080641 9.813832 2.947278 8.460987 44 H 3.133525 8.476916 6.176838 8.503681 1.081383 45 H 9.019539 2.730976 11.340581 2.164020 9.448753 46 H 7.351732 4.035936 8.845527 2.145650 7.018377 47 H 10.754764 5.070998 13.190500 3.407457 10.803973 48 H 9.421927 5.897057 11.138251 3.408125 8.776245 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387777 33 H 5.721135 4.944164 6.821089 6.181733 7.024295 34 H 7.062255 6.492025 8.281274 7.799327 8.611916 35 H 6.220035 4.672116 7.159058 5.857759 7.008488 36 H 7.680654 6.352835 8.737939 7.591636 8.703939 37 H 6.509317 5.543331 7.605438 6.793213 7.734011 38 H 6.934323 5.261383 7.787767 6.336957 7.532039 39 H 8.798644 7.011783 9.683945 8.086950 9.371949 40 H 11.143492 10.233282 12.379580 11.563768 12.577491 41 H 11.211147 9.483312 12.144324 10.562410 11.853848 42 H 9.180946 8.513941 10.297777 9.706002 10.541595 43 H 2.920385 4.319168 4.255577 5.319334 5.297538 44 H 9.627772 8.152925 10.338829 8.975332 10.043355 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341298 3.261744 0.000000 34 H 9.973350 2.603377 1.780094 0.000000 35 H 8.249929 3.058834 4.249789 4.735871 0.000000 36 H 9.982314 2.499367 4.712256 4.526215 1.776515 37 H 9.042521 2.476769 4.853558 4.871830 1.774490 38 H 8.699054 4.031752 2.587880 3.459651 3.476232 39 H 10.520373 4.305857 4.524070 4.585744 3.527394 40 H 13.934696 4.492635 6.144181 4.649091 6.449384 41 H 12.998072 5.792899 6.597535 6.122848 5.550085 42 H 11.814023 4.889323 3.590345 2.545346 6.820989 43 H 6.631973 5.145994 4.654054 5.368060 5.917946 44 H 11.022247 6.955345 4.763075 5.185874 7.106257 45 H 4.580463 6.837740 5.915710 7.074722 6.688136 46 H 4.597401 5.567255 4.465431 5.991495 3.809966 47 H 2.673269 8.950976 7.705398 9.117827 8.180192 48 H 2.674341 8.044104 6.678938 8.328850 6.072699 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977416 4.811925 0.000000 39 H 3.143791 4.689567 2.417421 0.000000 40 H 4.950471 6.148083 6.050198 4.949954 0.000000 41 H 4.505078 6.273576 4.772283 2.500857 4.298288 42 H 6.392290 7.163628 4.507818 5.346329 4.632115 43 H 6.816166 5.599040 6.648986 8.330262 9.345324 44 H 7.241569 8.324758 3.667312 4.655990 7.096520 45 H 7.994187 6.725714 7.455424 9.302792 11.180639 46 H 5.517992 4.926201 4.358785 5.995192 9.476971 47 H 9.725448 8.521582 8.815301 10.740903 13.282382 48 H 7.835181 7.203339 6.429902 8.063315 11.906433 41 42 43 44 45 41 H 0.000000 42 H 6.217335 0.000000 43 H 10.471578 7.594977 0.000000 44 H 5.780936 4.164694 9.283712 0.000000 45 H 11.649250 9.216796 2.258565 10.095856 0.000000 46 H 8.464606 7.965460 4.788843 7.408590 4.295500 47 H 13.195294 11.108143 4.705749 11.263786 2.454264 48 H 10.506715 10.117264 6.341163 8.950882 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322778245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2515. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2528 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3305 2878. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000647 -0.000002344 -0.000001376 2 9 0.000000371 -0.000001791 -0.000000185 3 9 -0.000000150 0.000000987 0.000000228 4 8 -0.000000220 0.000001128 0.000000550 5 7 0.000000120 -0.000000758 0.000002248 6 7 0.000000068 -0.000000228 -0.000001159 7 7 -0.000000296 0.000000287 0.000002942 8 7 -0.000000169 -0.000000883 0.000004126 9 7 -0.000000304 0.000001840 -0.000000491 10 6 -0.000000126 0.000000147 0.000000089 11 6 0.000000083 -0.000000394 -0.000001339 12 6 0.000000131 -0.000001088 0.000001085 13 6 0.000000014 0.000000248 0.000000371 14 6 -0.000000082 0.000000886 -0.000002018 15 6 0.000000181 -0.000000690 -0.000001381 16 6 0.000000192 -0.000000502 -0.000000370 17 6 -0.000000297 0.000001425 0.000000400 18 6 0.000000387 -0.000000844 -0.000001085 19 6 -0.000000024 -0.000000433 -0.000000098 20 6 -0.000000208 0.000001730 0.000000408 21 6 0.000000061 -0.000001304 0.000002954 22 6 0.000000312 -0.000002048 -0.000001623 23 6 -0.000000255 0.000000706 0.000000372 24 6 0.000000071 -0.000000331 -0.000001071 25 6 -0.000000014 0.000000196 0.000003771 26 6 0.000000137 -0.000000918 -0.000001315 27 6 -0.000000119 0.000000859 -0.000000644 28 6 0.000000140 -0.000000377 -0.000001187 29 6 -0.000000265 0.000001469 -0.000000599 30 6 -0.000000089 0.000000809 -0.000000738 31 6 -0.000000216 0.000001420 -0.000000609 32 1 0.000000232 -0.000001044 -0.000001461 33 1 0.000000160 -0.000001099 0.000001049 34 1 0.000000325 -0.000001820 0.000000765 35 1 -0.000000189 0.000001498 -0.000001808 36 1 -0.000000108 0.000001134 -0.000002048 37 1 0.000000068 0.000000505 -0.000003017 38 1 -0.000000285 0.000001088 0.000001353 39 1 -0.000000455 0.000002167 0.000000584 40 1 0.000000238 -0.000001125 -0.000000221 41 1 -0.000000504 0.000002596 0.000000657 42 1 0.000000316 -0.000002272 0.000002690 43 1 0.000000541 -0.000002805 -0.000001675 44 1 -0.000000404 0.000000911 0.000004617 45 1 0.000000428 -0.000001846 -0.000001616 46 1 -0.000000240 0.000001398 -0.000000548 47 1 0.000000215 -0.000000883 -0.000001322 48 1 -0.000000420 0.000002393 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004617 RMS 0.000001254 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 0.000000040 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= 3.50D-11 DEPred=-3.39D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00045 0.00152 0.00303 0.00365 0.00559 Eigenvalues --- 0.00580 0.00972 0.01239 0.01494 0.01612 Eigenvalues --- 0.01829 0.01935 0.01977 0.02072 0.02083 Eigenvalues --- 0.02136 0.02145 0.02161 0.02176 0.02196 Eigenvalues --- 0.02197 0.02209 0.02212 0.02239 0.02251 Eigenvalues --- 0.02266 0.02277 0.02288 0.02304 0.02470 Eigenvalues --- 0.02519 0.02583 0.02871 0.02915 0.03879 Eigenvalues --- 0.04896 0.04944 0.05514 0.05620 0.05683 Eigenvalues --- 0.05761 0.05856 0.06402 0.06616 0.06841 Eigenvalues --- 0.07543 0.08171 0.08485 0.09385 0.12386 Eigenvalues --- 0.14311 0.14618 0.15884 0.15980 0.16001 Eigenvalues --- 0.16003 0.16005 0.16007 0.16015 0.16033 Eigenvalues --- 0.16066 0.16095 0.16148 0.16993 0.17350 Eigenvalues --- 0.17629 0.18951 0.20278 0.21964 0.22401 Eigenvalues --- 0.22765 0.23209 0.23515 0.23931 0.24195 Eigenvalues --- 0.24504 0.24716 0.24957 0.25015 0.25133 Eigenvalues --- 0.25389 0.25771 0.25861 0.26486 0.27415 Eigenvalues --- 0.28631 0.29262 0.29938 0.30636 0.32047 Eigenvalues --- 0.32522 0.33192 0.34354 0.34458 0.34470 Eigenvalues --- 0.34541 0.34788 0.34922 0.35181 0.35362 Eigenvalues --- 0.35406 0.35424 0.35470 0.35507 0.35563 Eigenvalues --- 0.35638 0.35722 0.35862 0.36029 0.36236 Eigenvalues --- 0.37265 0.41579 0.42152 0.42605 0.42961 Eigenvalues --- 0.43083 0.44874 0.45647 0.45816 0.46450 Eigenvalues --- 0.46780 0.47437 0.47663 0.47787 0.47921 Eigenvalues --- 0.48859 0.48961 0.50408 0.51099 0.53002 Eigenvalues --- 0.53625 0.54782 0.56742 0.57666 0.61776 Eigenvalues --- 0.66159 0.67613 1.26914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.31248760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20879 0.79121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 0.00000 2.53484 R10 2.45222 0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63601 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63845 0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 -0.00000 0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 -0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 0.00000 0.00000 -0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 -0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 0.00000 -0.00000 1.79091 A9 1.87364 0.00000 -0.00000 0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 -0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 -0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 0.00000 1.87368 A21 1.94442 -0.00000 -0.00000 0.00000 -0.00000 1.94442 A22 1.89389 0.00000 -0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 0.00000 1.87786 A24 1.89467 0.00000 -0.00000 -0.00000 -0.00000 1.89467 A25 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A26 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 -0.00000 0.00000 0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 -0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 -0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 -0.00000 0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 -0.00000 0.00000 2.10991 A38 2.19054 -0.00000 -0.00000 0.00000 -0.00000 2.19054 A39 2.08240 -0.00000 -0.00000 -0.00000 -0.00000 2.08240 A40 2.04261 -0.00000 -0.00000 -0.00000 -0.00000 2.04261 A41 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 -0.00000 -0.00000 0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 -0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 -0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 -0.00000 -0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 -0.00000 0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 -0.00000 0.00000 2.12337 A51 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 -0.00000 -0.00000 0.00000 -0.00000 2.12195 A53 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 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0.00000 2.10944 A73 2.07260 -0.00000 -0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 -0.00000 -0.00000 0.00000 -0.00000 2.10114 A75 2.09127 0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 0.00000 0.00000 -0.00000 0.00000 2.09202 A78 2.09107 -0.00000 -0.00000 0.00000 -0.00000 2.09107 A79 2.10040 0.00000 0.00000 -0.00000 0.00000 2.10040 A80 2.09171 0.00000 -0.00000 0.00000 -0.00000 2.09171 A81 2.09205 -0.00000 -0.00000 0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 -0.00000 0.00000 2.09450 A83 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 -0.00000 0.00000 0.00653 D2 3.12441 0.00000 -0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 -0.00000 0.00000 -0.00000 -0.00441 D4 3.13333 0.00000 0.00000 0.00000 0.00000 3.13334 D5 -2.80375 -0.00000 -0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72374 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.624294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709269 2.571363 2 9 0 -3.564333 -1.101386 1.742720 3 9 0 -7.000655 -1.092416 -1.427745 4 8 0 -0.861641 0.273337 -1.259785 5 7 0 -2.120099 2.033934 0.719871 6 7 0 1.546555 -1.026233 0.237132 7 7 0 -1.816559 2.732718 -0.393783 8 7 0 -3.499024 3.732980 0.722373 9 7 0 8.638075 0.955685 -1.671402 10 6 0 -1.551098 -0.214863 -0.139025 11 6 0 -0.886723 -1.567965 0.262909 12 6 0 -1.421555 0.801589 1.018297 13 6 0 -3.028170 -0.455072 -0.473508 14 6 0 -0.802801 -2.519048 -0.932068 15 6 0 0.476094 -1.389257 0.874508 16 6 0 -3.962145 -0.883088 0.470038 17 6 0 -3.505826 -0.255413 -1.770190 18 6 0 2.646859 -0.972231 1.061826 19 6 0 -5.298108 -1.104227 0.181639 20 6 0 -4.838133 -0.464447 -2.111030 21 6 0 -3.125345 2.640818 1.368308 22 6 0 2.399013 -1.310563 2.369015 23 6 0 -5.713731 -0.885733 -1.123071 24 6 0 3.941207 -0.567678 0.495451 25 6 0 -2.673264 3.739747 -0.348542 26 6 0 5.121315 -0.598885 1.252633 27 6 0 4.005416 -0.137036 -0.837304 28 6 0 6.329455 -0.207863 0.701077 29 6 0 5.208899 0.255627 -1.400067 30 6 0 6.380265 0.223329 -0.632142 31 6 0 7.625034 0.627048 -1.205561 32 1 0 -1.531940 -2.012259 1.027362 33 1 0 -0.362458 1.029544 1.164175 34 1 0 -1.834806 0.404881 1.945664 35 1 0 -0.143712 -2.105447 -1.696717 36 1 0 -1.792609 -2.678742 -1.367357 37 1 0 -0.405884 -3.486456 -0.613714 38 1 0 -1.052407 1.228933 -1.322054 39 1 0 -2.797166 0.066042 -2.525142 40 1 0 -5.986651 -1.434910 0.949965 41 1 0 -5.197082 -0.306505 -3.121713 42 1 0 -3.540229 2.262349 2.292251 43 1 0 3.081811 -1.342833 3.205991 44 1 0 -2.693201 4.502182 -1.115148 45 1 0 5.103089 -0.937965 2.283159 46 1 0 3.093020 -0.114461 -1.422617 47 1 0 7.237082 -0.236610 1.294431 48 1 0 5.248642 0.588930 -2.431696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603970 4.267252 6.291342 0.000000 5 N 5.065625 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328567 8.708100 3.119143 4.800210 7 N 5.924171 4.724375 6.524997 2.776758 1.349319 8 N 7.146090 4.941302 6.337893 4.780573 2.188195 9 N 9.347200 12.836921 15.774155 9.533081 11.073352 10 C 3.855032 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663275 2.955943 6.379400 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417159 2.905839 14 C 3.915614 4.097599 6.379214 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299112 16 C 5.222580 1.351158 3.588586 3.733996 3.458983 17 C 6.249028 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646047 19 C 6.528528 2.333015 2.342845 4.863910 4.498610 20 C 7.393881 4.108485 2.353237 4.132969 4.652271 21 C 5.946983 3.786421 6.064073 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129210 5.858986 23 C 7.487970 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627166 11.121978 5.182230 6.599863 25 C 7.065173 5.348266 6.575774 4.016011 2.087414 26 C 4.701655 8.713965 12.424579 6.547426 7.723578 27 C 4.970654 8.055284 11.063226 4.902564 6.682802 28 C 6.075740 9.988516 13.527977 7.469163 8.741909 29 C 6.288125 9.417441 12.283778 6.072187 7.833947 30 C 6.762371 10.309698 13.468971 7.269225 8.795591 31 C 8.187135 11.699649 14.728092 8.494216 10.032658 32 H 2.769453 2.339241 6.064694 3.302164 4.100263 33 H 3.272987 3.889419 7.435484 2.587782 2.072560 34 H 3.395215 2.302453 6.348842 3.352500 2.058586 35 H 4.378019 4.953637 6.936588 2.522884 5.184639 36 H 4.785774 3.911476 5.444614 3.097263 5.164600 37 H 3.825249 4.606207 7.062937 3.842026 5.932258 38 H 5.199041 4.597064 6.386039 0.976439 2.440790 39 H 6.456631 4.490666 4.496179 2.321715 3.855014 40 H 6.931661 2.570471 2.607492 5.836679 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450069 42 H 5.850901 3.408412 6.088298 4.873189 2.131038 43 H 2.446997 6.809604 11.099115 6.173004 6.681559 44 H 8.000520 6.350295 7.067631 4.610712 3.128576 45 H 4.433104 8.685792 12.660778 7.042564 7.965582 46 H 4.898829 7.437320 10.140942 3.976964 6.031788 47 H 6.776344 10.845247 14.520875 8.507254 9.645845 48 H 7.111680 9.897043 12.404843 6.229650 8.143633 6 7 8 9 10 6 N 0.000000 7 N 5.083140 0.000000 8 N 6.952945 2.253224 0.000000 9 N 7.606587 10.681270 12.678829 0.000000 10 C 3.224170 2.970456 4.485742 10.370035 0.000000 11 C 2.492986 4.448788 5.927499 10.041521 1.560074 12 C 3.572231 2.424718 3.605066 10.414143 1.545752 13 C 4.664692 3.411212 4.380824 11.812132 1.533402 14 C 3.019106 5.375733 7.006758 10.087147 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646099 12.912490 2.575000 17 C 5.490907 3.698250 4.703212 12.204542 2.546233 18 C 1.376119 5.980597 7.747652 6.861637 4.431534 19 C 6.845333 5.212912 5.189188 14.208948 3.864437 20 C 6.825959 4.722364 5.238300 13.557959 3.841314 21 C 6.045947 2.196891 1.322757 12.266114 3.592383 22 C 2.313537 6.461596 7.933196 7.770892 4.805643 23 C 7.387940 5.367775 5.444549 14.479842 4.329657 24 C 2.451807 6.695911 8.596755 5.392259 5.540078 25 C 6.392532 1.322913 1.352326 11.723795 4.116078 26 C 3.740692 7.870474 9.662116 4.830556 6.826807 27 C 2.826850 6.505965 8.586398 4.832317 5.600759 28 C 4.874536 8.729449 10.589131 3.508878 7.925209 29 C 4.211454 7.517024 9.613774 3.510406 6.892688 30 C 5.067721 8.575650 10.571315 2.591161 7.958750 31 C 6.462399 9.707549 11.709330 1.162439 9.276191 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954651 2.728084 4.164348 9.436925 2.158644 34 H 4.049786 3.300329 3.916926 11.093592 2.193285 35 H 2.785943 5.282414 7.155232 9.300052 2.825146 36 H 4.056499 5.498393 6.956221 11.049917 2.763662 37 H 3.254021 6.380948 7.966988 10.131363 3.498595 38 H 3.777756 1.925354 4.054118 9.700626 1.932045 39 H 5.262238 3.551823 4.948272 11.501525 2.706501 40 H 7.577885 6.046855 5.739963 15.048891 4.727424 41 H 7.568124 5.301549 5.829052 13.968111 4.711478 42 H 6.396379 3.225999 2.151504 12.873578 4.000540 43 H 3.357286 7.318643 8.674078 7.742365 5.824543 44 H 7.097011 2.102349 2.148838 11.886331 4.950528 45 H 4.104016 8.277769 9.912120 5.632104 7.118150 46 H 2.444924 5.767919 7.928356 5.652853 4.819287 47 H 5.841531 9.676538 11.460753 3.490059 8.904346 48 H 4.841161 7.659372 9.816051 3.492966 7.220727 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438505 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450150 4.842504 5.822604 20 C 4.739935 4.802972 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569723 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523634 24 C 4.935946 5.559449 7.037314 5.324591 3.581297 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165646 6.695177 8.331528 6.599629 4.727129 27 C 5.214504 5.811736 7.050165 5.366741 4.117581 28 C 7.356296 7.822901 9.434295 7.673188 5.973910 29 C 6.576289 7.078805 8.319430 6.637649 5.502615 30 C 7.537835 7.995419 9.434196 7.694610 6.303147 31 C 8.912041 9.317552 10.733016 9.000062 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731217 3.776473 3.743810 39 H 3.754065 3.871601 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463347 41 H 5.623713 5.711581 3.426257 5.385128 7.023323 42 H 5.082385 2.871508 3.911011 6.383690 5.610265 43 H 4.945876 5.446546 7.187400 5.796312 3.496817 44 H 6.481442 4.456799 5.009818 7.273569 6.979413 45 H 6.352650 6.870000 8.599406 6.907753 4.857679 46 H 4.559827 5.213309 6.203692 4.604356 3.708125 47 H 8.296551 8.725027 10.418673 8.649077 6.871382 48 H 7.039588 7.512603 8.569134 6.966231 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731627 4.287551 6.816626 4.489371 4.968109 22 C 6.652306 7.287900 1.372822 8.004553 8.553537 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790311 1.469619 9.260200 9.158669 25 C 4.868459 4.321522 7.245384 5.534888 5.046610 26 C 9.121539 9.147841 2.509727 10.486505 10.512988 27 C 8.108499 7.569877 2.479903 9.408999 8.940802 28 C 10.316314 10.141113 3.778348 11.673625 11.519063 29 C 9.428786 8.737539 3.759335 10.712059 10.097863 30 C 10.459655 9.962888 4.270505 11.781725 11.336340 31 C 11.804696 11.180052 5.699207 13.112179 12.543594 32 H 2.737066 3.848251 4.306414 3.965324 4.814161 33 H 4.134940 4.488026 3.615739 5.466169 5.743749 34 H 2.891696 4.127453 4.771051 4.169371 5.121765 35 H 4.557347 3.838207 4.084241 5.576599 4.990203 36 H 3.362630 2.994981 5.340598 4.143310 3.838147 37 H 4.538616 4.624577 4.295113 5.499224 5.569500 38 H 4.017312 2.902305 4.920627 5.072545 4.221581 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659542 4.779513 7.089183 4.344958 5.339369 43 H 7.570609 8.327174 2.219003 8.912166 9.579551 44 H 5.755360 4.870744 7.951393 6.316567 5.500902 45 H 9.244938 9.539860 2.743336 10.612678 10.879385 46 H 7.344949 6.609496 2.665950 8.600250 7.968663 47 H 11.248121 11.171496 4.654610 12.614359 12.548302 48 H 9.768597 8.819932 4.627223 10.996829 10.146697 21 22 23 24 25 21 C 0.000000 22 C 6.865374 0.000000 23 C 5.034211 8.842611 0.000000 24 C 7.809768 2.537811 9.794826 0.000000 25 C 2.087964 7.656288 5.589222 7.938354 0.000000 26 C 8.860952 3.027165 11.096147 1.402481 9.063276 27 C 7.964229 3.773352 9.752129 1.402074 7.737771 28 C 9.897142 4.409801 12.199400 2.423938 9.886065 29 C 9.100146 4.955239 10.985594 2.424430 8.681779 30 C 10.010128 5.216334 12.154660 2.801100 9.716584 31 C 11.236134 6.621422 13.424528 4.229821 10.792512 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814900 6.126655 4.638949 3.869540 34 H 2.645420 4.587722 5.111642 6.034179 4.133730 35 H 6.388391 4.860810 5.730784 4.884353 6.510185 36 H 6.128439 5.779454 4.318537 6.387745 6.558242 37 H 6.990520 4.636661 5.932659 5.352262 7.578215 38 H 3.678116 5.655557 5.122436 5.609573 3.143103 39 H 4.679330 7.269670 3.373134 7.411563 4.271891 40 H 4.997364 8.505793 2.161842 9.976023 6.280265 41 H 5.756657 9.426393 2.144062 9.831603 5.516547 42 H 1.081221 6.931536 5.128251 8.198136 3.147717 43 H 7.601010 1.080640 9.813832 2.947279 8.460983 44 H 3.133525 8.476912 6.176836 8.503698 1.081383 45 H 9.019521 2.730976 11.340579 2.164020 9.448731 46 H 7.351795 4.035937 8.845533 2.145650 7.018446 47 H 10.754763 5.070998 13.190498 3.407457 10.803968 48 H 9.421992 5.897058 11.138256 3.408126 8.776319 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136428 8.072412 7.514960 8.387776 33 H 5.721135 4.944204 6.821095 6.181772 7.024319 34 H 7.062256 6.492054 8.281280 7.799357 8.611935 35 H 6.220041 4.672098 7.159060 5.857740 7.008480 36 H 7.680657 6.352819 8.737939 7.591621 8.703931 37 H 6.509320 5.543300 7.605435 6.793182 7.733994 38 H 6.934319 5.261408 7.787767 6.336983 7.532053 39 H 8.798640 7.011787 9.683942 8.086954 9.371949 40 H 11.143494 10.233289 12.379582 11.563775 12.577497 41 H 11.211143 9.483313 12.144320 10.562410 11.853846 42 H 9.180949 8.513984 10.297789 9.706049 10.541626 43 H 2.920384 4.319170 4.255578 5.319337 5.297540 44 H 9.627769 8.152975 10.338835 8.975388 10.043389 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341324 3.261744 0.000000 34 H 9.973371 2.603376 1.780094 0.000000 35 H 8.249920 3.058834 4.249791 4.735872 0.000000 36 H 9.982305 2.499366 4.712258 4.526215 1.776515 37 H 9.042501 2.476770 4.853559 4.871830 1.774490 38 H 8.699069 4.031753 2.587879 3.459652 3.476232 39 H 10.520374 4.305859 4.524069 4.585745 3.527389 40 H 13.934702 4.492635 6.144181 4.649093 6.449378 41 H 12.998070 5.792900 6.597534 6.122849 5.550077 42 H 11.814059 4.889319 3.590347 2.545345 6.820985 43 H 6.631975 5.145994 4.654050 5.368059 5.917950 44 H 11.022287 6.955344 4.763075 5.185874 7.106257 45 H 4.580463 6.837744 5.915693 7.074710 6.688150 46 H 4.597401 5.567251 4.465487 5.991536 3.809933 47 H 2.673269 8.950977 7.705396 9.117827 8.180198 48 H 2.674341 8.044101 6.678988 8.328889 6.072672 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950464 6.148080 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772282 2.500857 4.298288 42 H 6.392284 7.163624 4.507817 5.346325 4.632109 43 H 6.816168 5.599043 6.648980 8.330258 9.345327 44 H 7.241571 8.324758 3.667312 4.655989 7.096518 45 H 7.994199 6.725731 7.455410 9.302786 11.180639 46 H 5.517967 4.926155 4.358828 5.995201 9.476980 47 H 9.725453 8.521587 8.815295 10.740897 13.282383 48 H 7.835158 7.203297 6.429939 8.063323 11.906442 41 42 43 44 45 41 H 0.000000 42 H 6.217329 0.000000 43 H 10.471576 7.594978 0.000000 44 H 5.780934 4.164694 9.283707 0.000000 45 H 11.649245 9.216780 2.258561 10.095832 0.000000 46 H 8.464609 7.965517 4.788846 7.408662 4.295500 47 H 13.195289 11.108145 4.705748 11.263780 2.454264 48 H 10.506716 10.117325 6.341166 8.950961 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319532805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3064. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3534 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000417 -0.000002338 -0.000001675 2 9 0.000000335 -0.000001749 -0.000000324 3 9 -0.000000184 0.000000985 0.000000242 4 8 -0.000000175 0.000001072 0.000000454 5 7 0.000000089 -0.000000792 0.000002250 6 7 -0.000000183 -0.000000237 -0.000001003 7 7 -0.000000219 0.000000258 0.000002888 8 7 -0.000000056 -0.000000768 0.000004014 9 7 -0.000000348 0.000001857 -0.000000460 10 6 0.000000024 0.000000041 0.000000192 11 6 0.000000231 -0.000000330 -0.000001101 12 6 0.000000168 -0.000001028 0.000001047 13 6 -0.000000035 0.000000288 0.000000165 14 6 -0.000000046 0.000000814 -0.000002063 15 6 0.000000283 -0.000000717 -0.000001338 16 6 0.000000098 -0.000000615 -0.000000008 17 6 -0.000000333 0.000001442 0.000000350 18 6 0.000000278 -0.000000852 -0.000001346 19 6 0.000000036 -0.000000406 -0.000000068 20 6 -0.000000345 0.000001688 0.000000460 21 6 0.000000131 -0.000001355 0.000002921 22 6 0.000000443 -0.000002067 -0.000001422 23 6 -0.000000126 0.000000773 0.000000226 24 6 0.000000098 -0.000000305 -0.000001105 25 6 -0.000000227 0.000000180 0.000003948 26 6 0.000000318 -0.000000937 -0.000001274 27 6 -0.000000112 0.000000948 -0.000000803 28 6 0.000000126 -0.000000386 -0.000001217 29 6 -0.000000205 0.000001477 -0.000000492 30 6 -0.000000111 0.000000837 -0.000000786 31 6 -0.000000260 0.000001374 -0.000000610 32 1 0.000000261 -0.000001001 -0.000001514 33 1 0.000000116 -0.000001091 0.000001066 34 1 0.000000298 -0.000001838 0.000000743 35 1 -0.000000204 0.000001497 -0.000001805 36 1 -0.000000119 0.000001141 -0.000002056 37 1 0.000000034 0.000000530 -0.000003026 38 1 -0.000000294 0.000001134 0.000001373 39 1 -0.000000415 0.000002149 0.000000600 40 1 0.000000227 -0.000001126 -0.000000215 41 1 -0.000000496 0.000002590 0.000000665 42 1 0.000000273 -0.000002238 0.000002748 43 1 0.000000650 -0.000002797 -0.000001588 44 1 -0.000000382 0.000000875 0.000004615 45 1 0.000000411 -0.000001907 -0.000001588 46 1 -0.000000233 0.000001419 -0.000000522 47 1 0.000000214 -0.000000915 -0.000001317 48 1 -0.000000450 0.000002424 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004615 RMS 0.000001254 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 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= 4.55D-13 DEPred=-1.62D-11 R=-2.80D-02 Trust test=-2.80D-02 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00088 0.00204 0.00282 0.00334 0.00464 Eigenvalues --- 0.00562 0.00969 0.01193 0.01469 0.01619 Eigenvalues --- 0.01825 0.01898 0.01953 0.02072 0.02084 Eigenvalues --- 0.02131 0.02140 0.02149 0.02175 0.02195 Eigenvalues --- 0.02197 0.02209 0.02212 0.02238 0.02249 Eigenvalues --- 0.02268 0.02277 0.02279 0.02303 0.02456 Eigenvalues --- 0.02517 0.02588 0.02869 0.02940 0.03844 Eigenvalues --- 0.04674 0.04937 0.05494 0.05611 0.05683 Eigenvalues --- 0.05756 0.05836 0.06358 0.06598 0.06787 Eigenvalues --- 0.07288 0.08054 0.08456 0.09324 0.11685 Eigenvalues --- 0.13472 0.14559 0.15866 0.15965 0.15986 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16024 Eigenvalues --- 0.16041 0.16070 0.16117 0.16921 0.17360 Eigenvalues --- 0.17591 0.18860 0.20009 0.21961 0.22380 Eigenvalues --- 0.22734 0.23129 0.23514 0.23785 0.24156 Eigenvalues --- 0.24478 0.24721 0.24957 0.24988 0.25063 Eigenvalues --- 0.25210 0.25765 0.25857 0.26509 0.27416 Eigenvalues --- 0.28572 0.29283 0.29936 0.30603 0.31966 Eigenvalues --- 0.32394 0.33066 0.34305 0.34438 0.34458 Eigenvalues --- 0.34516 0.34788 0.34856 0.35053 0.35200 Eigenvalues --- 0.35405 0.35422 0.35458 0.35507 0.35562 Eigenvalues --- 0.35628 0.35712 0.35868 0.36043 0.36235 Eigenvalues --- 0.36832 0.41378 0.42061 0.42462 0.42792 Eigenvalues --- 0.43025 0.44710 0.45138 0.45791 0.46447 Eigenvalues --- 0.46738 0.47054 0.47595 0.47722 0.47904 Eigenvalues --- 0.48857 0.48936 0.50278 0.51100 0.52721 Eigenvalues --- 0.53647 0.54630 0.56455 0.57670 0.61634 Eigenvalues --- 0.66046 0.67263 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.71027561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46485 0.53515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 0.00000 -0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 -0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 -0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 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=-7.085977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709260 2.571368 2 9 0 -3.564335 -1.101383 1.742720 3 9 0 -7.000652 -1.092422 -1.427750 4 8 0 -0.861639 0.273338 -1.259782 5 7 0 -2.120103 2.033936 0.719870 6 7 0 1.546556 -1.026232 0.237135 7 7 0 -1.816561 2.732720 -0.393784 8 7 0 -3.499032 3.732979 0.722367 9 7 0 8.638076 0.955680 -1.671406 10 6 0 -1.551098 -0.214861 -0.139022 11 6 0 -0.886722 -1.567963 0.262913 12 6 0 -1.421557 0.801592 1.018298 13 6 0 -3.028170 -0.455072 -0.473508 14 6 0 -0.802800 -2.519047 -0.932062 15 6 0 0.476095 -1.389252 0.874512 16 6 0 -3.962145 -0.883088 0.470037 17 6 0 -3.505823 -0.255415 -1.770191 18 6 0 2.646860 -0.972228 1.061827 19 6 0 -5.298108 -1.104229 0.181636 20 6 0 -4.838130 -0.464451 -2.111033 21 6 0 -3.125352 2.640818 1.368303 22 6 0 2.399014 -1.310557 2.369018 23 6 0 -5.713729 -0.885737 -1.123074 24 6 0 3.941208 -0.567678 0.495451 25 6 0 -2.673269 3.739747 -0.348546 26 6 0 5.121320 -0.598905 1.252626 27 6 0 4.005413 -0.137018 -0.837299 28 6 0 6.329460 -0.207883 0.701069 29 6 0 5.208896 0.255644 -1.400062 30 6 0 6.380266 0.223327 -0.632145 31 6 0 7.625034 0.627044 -1.205564 32 1 0 -1.531939 -2.012255 1.027368 33 1 0 -0.362461 1.029549 1.164178 34 1 0 -1.834809 0.404885 1.945665 35 1 0 -0.143712 -2.105448 -1.696711 36 1 0 -1.792608 -2.678743 -1.367351 37 1 0 -0.405882 -3.486454 -0.613706 38 1 0 -1.052406 1.228933 -1.322053 39 1 0 -2.797163 0.066040 -2.525142 40 1 0 -5.986651 -1.434912 0.949962 41 1 0 -5.197078 -0.306511 -3.121716 42 1 0 -3.540238 2.262349 2.292246 43 1 0 3.081814 -1.342824 3.205994 44 1 0 -2.693205 4.502181 -1.115153 45 1 0 5.103097 -0.938000 2.283147 46 1 0 3.093014 -0.114429 -1.422607 47 1 0 7.237090 -0.236646 1.294417 48 1 0 5.248636 0.588961 -2.431687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603968 4.267252 6.291342 0.000000 5 N 5.065625 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328569 8.708099 3.119142 4.800213 7 N 5.924171 4.724374 6.524998 2.776759 1.349319 8 N 7.146091 4.941300 6.337890 4.780572 2.188195 9 N 9.347200 12.836924 15.774153 9.533080 11.073358 10 C 3.855032 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663276 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915615 4.097598 6.379212 2.812166 5.019345 15 C 1.747908 4.142672 7.828810 3.018104 4.299113 16 C 5.222583 1.351158 3.588586 3.733996 3.458983 17 C 6.249029 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249740 9.964283 4.387582 5.646051 19 C 6.528531 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946984 3.786419 6.064071 4.199546 1.341379 22 C 1.711330 5.999795 10.139860 5.129208 5.858988 23 C 7.487972 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627169 11.121977 5.182229 6.599868 25 C 7.065173 5.348265 6.575773 4.016011 2.087414 26 C 4.701655 8.713971 12.424580 6.547428 7.723593 27 C 4.970653 8.055283 11.063223 4.902559 6.682796 28 C 6.075740 9.988522 13.527977 7.469165 8.741923 29 C 6.288124 9.417441 12.283775 6.072182 7.833943 30 C 6.762371 10.309701 13.468970 7.269224 8.795596 31 C 8.187135 11.699651 14.728090 8.494215 10.032664 32 H 2.769454 2.339242 6.064695 3.302164 4.100263 33 H 3.272987 3.889419 7.435485 2.587782 2.072560 34 H 3.395216 2.302453 6.348842 3.352500 2.058586 35 H 4.378019 4.953635 6.936584 2.522885 5.184639 36 H 4.785775 3.911473 5.444611 3.097265 5.164599 37 H 3.825250 4.606206 7.062935 3.842026 5.932258 38 H 5.199040 4.597064 6.386039 0.976439 2.440789 39 H 6.456631 4.490666 4.496179 2.321715 3.855014 40 H 6.931664 2.570471 2.607492 5.836680 5.199619 41 H 8.349398 5.192342 2.596162 4.753846 5.450069 42 H 5.850903 3.408409 6.088294 4.873188 2.131038 43 H 2.446998 6.809608 11.099117 6.173002 6.681561 44 H 8.000519 6.350294 7.067630 4.610712 3.128576 45 H 4.433103 8.685801 12.660780 7.042568 7.965604 46 H 4.898828 7.437317 10.140937 3.976954 6.031772 47 H 6.776344 10.845254 14.520876 8.507258 9.645865 48 H 7.111679 9.897040 12.404838 6.229643 8.143622 6 7 8 9 10 6 N 0.000000 7 N 5.083142 0.000000 8 N 6.952948 2.253224 0.000000 9 N 7.606587 10.681275 12.678838 0.000000 10 C 3.224171 2.970456 4.485742 10.370036 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572234 2.424718 3.605066 10.414148 1.545752 13 C 4.664692 3.411212 4.380822 11.812132 1.533402 14 C 3.019104 5.375734 7.006756 10.087145 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552637 16 C 5.515480 4.292293 4.646097 12.912490 2.575000 17 C 5.490906 3.698250 4.703210 12.204540 2.546233 18 C 1.376119 5.980600 7.747657 6.861637 4.431535 19 C 6.845333 5.212912 5.189185 14.208948 3.864437 20 C 6.825958 4.722364 5.238297 13.557956 3.841314 21 C 6.045951 2.196891 1.322757 12.266122 3.592382 22 C 2.313537 6.461597 7.933200 7.770891 4.805643 23 C 7.387939 5.367776 5.444545 14.479841 4.329657 24 C 2.451807 6.695915 8.596762 5.392259 5.540078 25 C 6.392534 1.322913 1.352326 11.723801 4.116077 26 C 3.740691 7.870488 9.662136 4.830556 6.826811 27 C 2.826851 6.505957 8.586392 4.832317 5.600756 28 C 4.874536 8.729462 10.589150 3.508878 7.925213 29 C 4.211455 7.517017 9.613770 3.510406 6.892686 30 C 5.067721 8.575654 10.571323 2.591161 7.958751 31 C 6.462399 9.707553 11.709338 1.162439 9.276191 32 H 3.327738 4.961398 6.080312 10.932576 2.142769 33 H 2.954655 2.728084 4.164349 9.436931 2.158644 34 H 4.049790 3.300329 3.916926 11.093597 2.193285 35 H 2.785942 5.282415 7.155231 9.300051 2.825146 36 H 4.056498 5.498394 6.956219 11.049916 2.763662 37 H 3.254019 6.380949 7.966987 10.131360 3.498595 38 H 3.777756 1.925354 4.054118 9.700627 1.932045 39 H 5.262236 3.551824 4.948270 11.501522 2.706502 40 H 7.577886 6.046855 5.739960 15.048892 4.727424 41 H 7.568122 5.301550 5.829049 13.968107 4.711478 42 H 6.396383 3.225999 2.151504 12.873588 4.000539 43 H 3.357286 7.318643 8.674082 7.742364 5.824543 44 H 7.097014 2.102349 2.148838 11.886338 4.950528 45 H 4.104015 8.277790 9.912149 5.632104 7.118156 46 H 2.444926 5.767899 7.928337 5.652853 4.819280 47 H 5.841530 9.676557 11.460780 3.490059 8.904352 48 H 4.841163 7.659358 9.816038 3.492967 7.220722 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824095 4.485284 17 C 3.565948 3.638283 1.396210 3.623924 4.912811 18 C 3.671426 4.438508 5.901751 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842502 5.822605 20 C 4.739935 4.802973 2.440806 4.679233 6.165202 21 C 4.893586 2.531437 3.603644 6.108203 5.427312 22 C 3.911266 4.569725 6.185963 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178939 6.523634 24 C 4.935945 5.559454 7.037314 5.324589 3.581297 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165645 6.695189 8.331531 6.599622 4.727128 27 C 5.214504 5.811733 7.050162 5.366745 4.117581 28 C 7.356295 7.822912 9.434297 7.673182 5.973910 29 C 6.576290 7.078802 8.319427 6.637652 5.502616 30 C 7.537835 7.995423 9.434196 7.694608 6.303147 31 C 8.912041 9.317556 10.733016 9.000060 7.713592 32 H 1.094573 2.816026 2.629858 2.151243 2.108008 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115537 35 H 2.163581 4.177924 3.541195 1.090941 2.740125 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743809 39 H 3.754065 3.871602 2.129349 3.632914 4.938597 40 H 5.147719 5.083965 3.426217 5.620469 6.463347 41 H 5.623712 5.711582 3.426257 5.385126 7.023322 42 H 5.082384 2.871508 3.911008 6.383688 5.610266 43 H 4.945876 5.446548 7.187401 5.796311 3.496818 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352647 6.870017 8.599410 6.907742 4.857677 46 H 4.559829 5.213297 6.203686 4.604367 3.708126 47 H 8.296549 8.725042 10.418677 8.649069 6.871381 48 H 7.039589 7.512596 8.569130 6.966238 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810996 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731624 4.287549 6.816631 4.489368 4.968107 22 C 6.652308 7.287900 1.372822 8.004555 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909685 7.790309 1.469619 9.260201 9.158667 25 C 4.868458 4.321521 7.245387 5.534887 5.046609 26 C 9.121543 9.147842 2.509727 10.486508 10.512988 27 C 8.108497 7.569873 2.479904 9.408997 8.940797 28 C 10.316317 10.141113 3.778348 11.673627 11.519063 29 C 9.428784 8.737534 3.759335 10.712057 10.097859 30 C 10.459656 9.962886 4.270505 11.781725 11.336337 31 C 11.804696 11.180050 5.699206 13.112179 12.543592 32 H 2.737067 3.848251 4.306414 3.965325 4.814162 33 H 4.134940 4.488026 3.615744 5.466169 5.743749 34 H 2.891696 4.127454 4.771055 4.169372 5.121765 35 H 4.557345 3.838204 4.084240 5.576597 4.990200 36 H 3.362627 2.994980 5.340597 4.143306 3.838145 37 H 4.538615 4.624576 4.295111 5.499222 5.569498 38 H 4.017312 2.902305 4.920627 5.072544 4.221581 39 H 3.350989 1.084197 6.601647 3.866640 2.149059 40 H 2.152548 3.865870 8.646624 1.083406 3.410364 41 H 3.841639 2.165542 8.914739 3.399809 1.084098 42 H 3.659538 4.779510 7.089189 4.344954 5.339366 43 H 7.570612 8.327174 2.219003 8.912169 9.579552 44 H 5.755359 4.870744 7.951396 6.316566 5.500901 45 H 9.244944 9.539862 2.743336 10.612683 10.879387 46 H 7.344944 6.609489 2.665950 8.600246 7.968657 47 H 11.248126 11.171497 4.654609 12.614363 12.548303 48 H 9.768593 8.819926 4.627223 10.996825 10.146691 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034208 8.842612 0.000000 24 C 7.809775 2.537811 9.794825 0.000000 25 C 2.087964 7.656290 5.589221 7.938359 0.000000 26 C 8.860970 3.027165 11.096149 1.402481 9.063293 27 C 7.964224 3.773351 9.752126 1.402074 7.737763 28 C 9.897160 4.409801 12.199401 2.423938 9.886081 29 C 9.100143 4.955238 10.985591 2.424430 8.681773 30 C 10.010136 5.216334 12.154659 2.801100 9.716590 31 C 11.236142 6.621421 13.424527 4.229821 10.792518 32 H 4.930141 4.212458 4.835371 5.685515 6.023396 33 H 3.204906 3.814903 6.126655 4.638955 3.869540 34 H 2.645420 4.587726 5.111642 6.034184 4.133730 35 H 6.388390 4.860809 5.730781 4.884351 6.510185 36 H 6.128437 5.779453 4.318534 6.387744 6.558242 37 H 6.990518 4.636660 5.932657 5.352259 7.578215 38 H 3.678116 5.655556 5.122436 5.609574 3.143103 39 H 4.679328 7.269669 3.373134 7.411561 4.271890 40 H 4.997361 8.505796 2.161842 9.976025 6.280264 41 H 5.756655 9.426393 2.144062 9.831601 5.516547 42 H 1.081221 6.931541 5.128248 8.198144 3.147717 43 H 7.601014 1.080641 9.813833 2.947279 8.460984 44 H 3.133524 8.476914 6.176835 8.503703 1.081383 45 H 9.019548 2.730976 11.340582 2.164020 9.448756 46 H 7.351778 4.035936 8.845528 2.145650 7.018425 47 H 10.754788 5.070998 13.190500 3.407457 10.803992 48 H 9.421981 5.897057 11.138252 3.408125 8.776304 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387776 33 H 5.721149 4.944200 6.821108 6.181770 7.024325 34 H 7.062268 6.492052 8.281292 7.799356 8.611940 35 H 6.220034 4.672102 7.159054 5.857744 7.008479 36 H 7.680651 6.352823 8.737934 7.591624 8.703930 37 H 6.509309 5.543306 7.605425 6.793187 7.733991 38 H 6.934325 5.261401 7.787773 6.336978 7.532054 39 H 8.798640 7.011782 9.683941 8.086949 9.371946 40 H 11.143498 10.233288 12.379585 11.563774 12.577498 41 H 11.211142 9.483308 12.144319 10.562405 11.853842 42 H 9.180968 8.513980 10.297807 9.706047 10.541635 43 H 2.920385 4.319168 4.255578 5.319335 5.297539 44 H 9.627786 8.152966 10.338852 8.975381 10.043394 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341329 3.261743 0.000000 34 H 9.973377 2.603376 1.780094 0.000000 35 H 8.249918 3.058834 4.249793 4.735872 0.000000 36 H 9.982303 2.499366 4.712259 4.526214 1.776515 37 H 9.042499 2.476770 4.853560 4.871830 1.774490 38 H 8.699070 4.031752 2.587879 3.459652 3.476232 39 H 10.520371 4.305860 4.524070 4.585746 3.527387 40 H 13.934703 4.492636 6.144181 4.649093 6.449375 41 H 12.998066 5.792901 6.597534 6.122850 5.550074 42 H 11.814068 4.889317 3.590348 2.545345 6.820984 43 H 6.631974 5.145995 4.654052 5.368062 5.917949 44 H 11.022293 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837741 5.915713 7.074727 6.688139 46 H 4.597401 5.567254 4.465473 5.991526 3.809945 47 H 2.673269 8.950976 7.705413 9.117842 8.180190 48 H 2.674341 8.044102 6.678980 8.328883 6.072680 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977422 4.811926 0.000000 39 H 3.143795 4.689566 2.417421 0.000000 40 H 4.950460 6.148079 6.050198 4.949954 0.000000 41 H 4.505075 6.273572 4.772282 2.500857 4.298288 42 H 6.392280 7.163622 4.507816 5.346323 4.632105 43 H 6.816168 5.599043 6.648978 8.330257 9.345331 44 H 7.241571 8.324758 3.667312 4.655988 7.096517 45 H 7.994189 6.725714 7.455420 9.302787 11.180644 46 H 5.517976 4.926170 4.358812 5.995193 9.476976 47 H 9.725445 8.521573 8.815304 10.740898 13.282387 48 H 7.835165 7.203307 6.429929 8.063316 11.906439 41 42 43 44 45 41 H 0.000000 42 H 6.217326 0.000000 43 H 10.471576 7.594983 0.000000 44 H 5.780934 4.164694 9.283708 0.000000 45 H 11.649245 9.216808 2.258564 10.095857 0.000000 46 H 8.464602 7.965503 4.788844 7.408640 4.295500 47 H 13.195288 11.108170 4.705749 11.263804 2.454264 48 H 10.506709 10.117316 6.341164 8.950944 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319101344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 855. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1327 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3305 2878. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000495 -0.000002325 -0.000001569 2 9 0.000000322 -0.000001744 -0.000000336 3 9 -0.000000209 0.000000982 0.000000241 4 8 -0.000000215 0.000001076 0.000000450 5 7 0.000000045 -0.000000761 0.000002272 6 7 0.000000156 -0.000000145 -0.000001081 7 7 -0.000000200 0.000000245 0.000002864 8 7 -0.000000002 -0.000000805 0.000003998 9 7 -0.000000331 0.000001860 -0.000000477 10 6 -0.000000022 0.000000021 0.000000163 11 6 0.000000074 -0.000000272 -0.000001204 12 6 0.000000120 -0.000000976 0.000001026 13 6 -0.000000066 0.000000282 0.000000154 14 6 -0.000000054 0.000000775 -0.000002068 15 6 0.000000226 -0.000000812 -0.000001259 16 6 0.000000120 -0.000000620 -0.000000032 17 6 -0.000000293 0.000001443 0.000000417 18 6 0.000000196 -0.000000872 -0.000001205 19 6 0.000000064 -0.000000401 -0.000000055 20 6 -0.000000337 0.000001690 0.000000463 21 6 0.000000132 -0.000001395 0.000002969 22 6 0.000000464 -0.000002056 -0.000001566 23 6 -0.000000110 0.000000769 0.000000229 24 6 0.000000081 -0.000000312 -0.000001068 25 6 -0.000000242 0.000000201 0.000003940 26 6 0.000000213 -0.000000936 -0.000001324 27 6 -0.000000145 0.000000901 -0.000000691 28 6 0.000000094 -0.000000406 -0.000001097 29 6 -0.000000287 0.000001455 -0.000000565 30 6 -0.000000131 0.000000817 -0.000000767 31 6 -0.000000139 0.000001417 -0.000000650 32 1 0.000000257 -0.000001011 -0.000001486 33 1 0.000000163 -0.000001087 0.000001075 34 1 0.000000297 -0.000001868 0.000000765 35 1 -0.000000182 0.000001523 -0.000001811 36 1 -0.000000121 0.000001147 -0.000002049 37 1 0.000000046 0.000000520 -0.000003010 38 1 -0.000000274 0.000001157 0.000001362 39 1 -0.000000413 0.000002156 0.000000600 40 1 0.000000222 -0.000001130 -0.000000222 41 1 -0.000000501 0.000002594 0.000000664 42 1 0.000000272 -0.000002242 0.000002738 43 1 0.000000572 -0.000002789 -0.000001661 44 1 -0.000000372 0.000000870 0.000004613 45 1 0.000000417 -0.000001851 -0.000001611 46 1 -0.000000216 0.000001387 -0.000000540 47 1 0.000000232 -0.000000869 -0.000001320 48 1 -0.000000421 0.000002397 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004613 RMS 0.000001252 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 0.000000021 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= 6.96D-11 DEPred=-7.09D-12 R=-9.82D+00 Trust test=-9.82D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00059 0.00158 0.00300 0.00357 0.00563 Eigenvalues --- 0.00566 0.00971 0.01226 0.01492 0.01614 Eigenvalues --- 0.01827 0.01938 0.01983 0.02072 0.02084 Eigenvalues --- 0.02136 0.02145 0.02163 0.02177 0.02196 Eigenvalues --- 0.02198 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02267 0.02277 0.02292 0.02308 0.02466 Eigenvalues --- 0.02518 0.02585 0.02868 0.02910 0.03886 Eigenvalues --- 0.04865 0.04944 0.05513 0.05621 0.05681 Eigenvalues --- 0.05754 0.05851 0.06415 0.06607 0.06825 Eigenvalues --- 0.07478 0.08189 0.08483 0.09381 0.12361 Eigenvalues --- 0.14161 0.14634 0.15867 0.15978 0.16000 Eigenvalues --- 0.16004 0.16006 0.16007 0.16016 0.16032 Eigenvalues --- 0.16059 0.16071 0.16136 0.16952 0.17267 Eigenvalues --- 0.17643 0.18947 0.20245 0.21966 0.22390 Eigenvalues --- 0.22753 0.23189 0.23505 0.23966 0.24168 Eigenvalues --- 0.24459 0.24698 0.24944 0.25019 0.25123 Eigenvalues --- 0.25229 0.25758 0.25864 0.26469 0.27398 Eigenvalues --- 0.28620 0.29262 0.29924 0.30559 0.32060 Eigenvalues --- 0.32595 0.33193 0.34320 0.34454 0.34463 Eigenvalues --- 0.34507 0.34773 0.34975 0.35149 0.35305 Eigenvalues --- 0.35409 0.35426 0.35460 0.35505 0.35560 Eigenvalues --- 0.35627 0.35697 0.35882 0.36029 0.36233 Eigenvalues --- 0.36833 0.41402 0.41966 0.42618 0.42925 Eigenvalues --- 0.43074 0.44789 0.45230 0.45784 0.46441 Eigenvalues --- 0.46753 0.47141 0.47648 0.47768 0.47966 Eigenvalues --- 0.48844 0.48876 0.50282 0.51067 0.52969 Eigenvalues --- 0.53679 0.54655 0.56756 0.57560 0.61761 Eigenvalues --- 0.66127 0.67081 1.26763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.00621867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66967 0.33033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 -0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 -0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 -0.00000 0.00000 -0.00000 2.64754 R50 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 0.00000 0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 0.00000 1.90768 A14 1.92523 0.00000 -0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D84 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00175 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D86 -3.13558 0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D87 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13901 D88 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D89 -3.04735 -0.00000 -0.00001 -0.00001 -0.00001 -3.04737 D90 0.09482 -0.00000 -0.00001 -0.00001 -0.00001 0.09481 D91 0.09873 -0.00000 -0.00001 -0.00001 -0.00001 0.09872 D92 -3.04228 -0.00000 -0.00001 -0.00001 -0.00001 -3.04230 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 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 0.000010 0.000004 NO Predicted change in Energy=-2.624082D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709278 2.571362 2 9 0 -3.564332 -1.101382 1.742722 3 9 0 -7.000658 -1.092413 -1.427739 4 8 0 -0.861641 0.273330 -1.259788 5 7 0 -2.120094 2.033934 0.719866 6 7 0 1.546554 -1.026235 0.237133 7 7 0 -1.816554 2.732715 -0.393790 8 7 0 -3.499014 3.732984 0.722367 9 7 0 8.638070 0.955701 -1.671397 10 6 0 -1.551098 -0.214866 -0.139026 11 6 0 -0.886724 -1.567968 0.262909 12 6 0 -1.421552 0.801588 1.018293 13 6 0 -3.028171 -0.455073 -0.473508 14 6 0 -0.802804 -2.519053 -0.932066 15 6 0 0.476093 -1.389261 0.874508 16 6 0 -3.962145 -0.883086 0.470040 17 6 0 -3.505827 -0.255416 -1.770190 18 6 0 2.646858 -0.972234 1.061826 19 6 0 -5.298109 -1.104223 0.181643 20 6 0 -4.838135 -0.464449 -2.111028 21 6 0 -3.125337 2.640822 1.368303 22 6 0 2.399012 -1.310571 2.369015 23 6 0 -5.713733 -0.885731 -1.123067 24 6 0 3.941205 -0.567678 0.495452 25 6 0 -2.673256 3.739746 -0.348550 26 6 0 5.121315 -0.598893 1.252631 27 6 0 4.005412 -0.137025 -0.837299 28 6 0 6.329454 -0.207867 0.701076 29 6 0 5.208894 0.255642 -1.400061 30 6 0 6.380261 0.223337 -0.632139 31 6 0 7.625029 0.627060 -1.205557 32 1 0 -1.531942 -2.012260 1.027363 33 1 0 -0.362454 1.029542 1.164170 34 1 0 -1.834802 0.404882 1.945661 35 1 0 -0.143714 -2.105454 -1.696716 36 1 0 -1.792611 -2.678746 -1.367356 37 1 0 -0.405888 -3.486461 -0.613711 38 1 0 -1.052405 1.228927 -1.322059 39 1 0 -2.797168 0.066037 -2.525143 40 1 0 -5.986651 -1.434903 0.949971 41 1 0 -5.197085 -0.306508 -3.121711 42 1 0 -3.540220 2.262356 2.292248 43 1 0 3.081812 -1.342842 3.205990 44 1 0 -2.693193 4.502179 -1.115157 45 1 0 5.103090 -0.937982 2.283155 46 1 0 3.093014 -0.114444 -1.422611 47 1 0 7.237082 -0.236620 1.294428 48 1 0 5.248635 0.588954 -2.431688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603973 4.267252 6.291342 0.000000 5 N 5.065630 3.600315 6.181113 2.932995 0.000000 6 N 2.560129 5.328565 8.708100 3.119142 4.800205 7 N 5.924177 4.724374 6.524997 2.776758 1.349319 8 N 7.146095 4.941303 6.337895 4.780573 2.188195 9 N 9.347200 12.836916 15.774154 9.533077 11.073338 10 C 3.855035 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663280 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915612 4.097600 6.379215 2.812164 5.019345 15 C 1.747907 4.142669 7.828810 3.018106 4.299112 16 C 5.222581 1.351158 3.588586 3.733996 3.458984 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249734 9.964283 4.387583 5.646044 19 C 6.528528 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946988 3.786422 6.064075 4.199547 1.341379 22 C 1.711330 5.999790 10.139859 5.129212 5.858987 23 C 7.487970 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627163 11.121977 5.182229 6.599856 25 C 7.065178 5.348266 6.575775 4.016011 2.087414 26 C 4.701655 8.713963 12.424579 6.547426 7.723576 27 C 4.970653 8.055279 11.063225 4.902559 6.682787 28 C 6.075740 9.988513 13.527977 7.469162 8.741904 29 C 6.288124 9.417436 12.283777 6.072181 7.833931 30 C 6.762371 10.309694 13.468970 7.269222 8.795579 31 C 8.187135 11.699644 14.728091 8.494212 10.032645 32 H 2.769452 2.339241 6.064693 3.302164 4.100264 33 H 3.272993 3.889419 7.435484 2.587782 2.072560 34 H 3.395219 2.302453 6.348841 3.352500 2.058586 35 H 4.378017 4.953637 6.936590 2.522884 5.184639 36 H 4.785772 3.911478 5.444616 3.097262 5.164600 37 H 3.825245 4.606208 7.062938 3.842025 5.932258 38 H 5.199045 4.597064 6.386039 0.976439 2.440789 39 H 6.456633 4.490666 4.496179 2.321715 3.855014 40 H 6.931660 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450069 42 H 5.850905 3.408414 6.088300 4.873189 2.131038 43 H 2.446998 6.809602 11.099115 6.173006 6.681561 44 H 8.000525 6.350296 7.067632 4.610712 3.128576 45 H 4.433104 8.685792 12.660778 7.042566 7.965585 46 H 4.898828 7.437314 10.140940 3.976956 6.031769 47 H 6.776345 10.845245 14.520875 8.507255 9.645842 48 H 7.111680 9.897036 12.404841 6.229642 8.143612 6 7 8 9 10 6 N 0.000000 7 N 5.083135 0.000000 8 N 6.952940 2.253224 0.000000 9 N 7.606587 10.681255 12.678810 0.000000 10 C 3.224168 2.970455 4.485743 10.370030 0.000000 11 C 2.492986 4.448788 5.927500 10.041521 1.560074 12 C 3.572226 2.424718 3.605066 10.414133 1.545752 13 C 4.664691 3.411212 4.380825 11.812129 1.533402 14 C 3.019108 5.375732 7.006758 10.087151 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515478 4.292293 4.646101 12.912486 2.575000 17 C 5.490907 3.698249 4.703214 12.204540 2.546233 18 C 1.376119 5.980595 7.747648 6.861637 4.431533 19 C 6.845332 5.212912 5.189190 14.208945 3.864438 20 C 6.825959 4.722363 5.238302 13.557957 3.841314 21 C 6.045942 2.196891 1.322757 12.266098 3.592384 22 C 2.313537 6.461598 7.933197 7.770891 4.805644 23 C 7.387939 5.367775 5.444551 14.479841 4.329657 24 C 2.451807 6.695904 8.596746 5.392259 5.540075 25 C 6.392527 1.322913 1.352326 11.723777 4.116078 26 C 3.740692 7.870473 9.662112 4.830556 6.826806 27 C 2.826850 6.505950 8.586380 4.832318 5.600754 28 C 4.874536 8.729444 10.589124 3.508878 7.925208 29 C 4.211455 7.517006 9.613754 3.510406 6.892683 30 C 5.067721 8.575638 10.571300 2.591161 7.958746 31 C 6.462399 9.707535 11.709312 1.162439 9.276186 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954645 2.728085 4.164348 9.436913 2.158644 34 H 4.049782 3.300329 3.916926 11.093582 2.193285 35 H 2.785945 5.282414 7.155233 9.300056 2.825146 36 H 4.056501 5.498392 6.956222 11.049921 2.763662 37 H 3.254024 6.380948 7.966989 10.131371 3.498595 38 H 3.777753 1.925353 4.054118 9.700618 1.932045 39 H 5.262238 3.551823 4.948274 11.501524 2.706502 40 H 7.577884 6.046855 5.739965 15.048888 4.727424 41 H 7.568124 5.301549 5.829054 13.968110 4.711478 42 H 6.396374 3.225999 2.151504 12.873562 4.000541 43 H 3.357286 7.318646 8.674080 7.742365 5.824544 44 H 7.097007 2.102349 2.148838 11.886313 4.950528 45 H 4.104016 8.277773 9.912123 5.632104 7.118151 46 H 2.444924 5.767898 7.928334 5.652853 4.819279 47 H 5.841530 9.676536 11.460749 3.490059 8.904345 48 H 4.841162 7.659349 9.816025 3.492967 7.220720 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485282 17 C 3.565948 3.638283 1.396210 3.623926 4.912812 18 C 3.671426 4.438501 5.901750 4.274157 2.218382 19 C 4.436438 4.399977 2.450151 4.842506 5.822604 20 C 4.739935 4.802973 2.440806 4.679236 6.165203 21 C 4.893587 2.531437 3.603647 6.108205 5.427310 22 C 3.911266 4.569723 6.185962 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178943 6.523633 24 C 4.935946 5.559444 7.037312 5.324593 3.581297 25 C 5.633597 3.473874 4.211661 6.558327 6.141741 26 C 6.165646 6.695175 8.331528 6.599629 4.727129 27 C 5.214504 5.811725 7.050162 5.366747 4.117581 28 C 7.356296 7.822896 9.434294 7.673189 5.973910 29 C 6.576290 7.078793 8.319426 6.637655 5.502616 30 C 7.537835 7.995410 9.434193 7.694614 6.303147 31 C 8.912042 9.317542 10.733013 9.000066 7.713592 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576368 34 H 2.760914 1.090029 2.831259 4.230335 3.115534 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093055 2.718627 38 H 3.219036 2.407516 2.731217 3.776473 3.743811 39 H 3.754065 3.871602 2.129349 3.632915 4.938599 40 H 5.147719 5.083965 3.426217 5.620473 6.463346 41 H 5.623713 5.711582 3.426257 5.385128 7.023323 42 H 5.082385 2.871508 3.911013 6.383692 5.610264 43 H 4.945876 5.446548 7.187400 5.796311 3.496817 44 H 6.481442 4.456799 5.009818 7.273568 6.979413 45 H 6.352649 6.870002 8.599406 6.907750 4.857678 46 H 4.559828 5.213294 6.203687 4.604365 3.708125 47 H 8.296550 8.725025 10.418672 8.649077 6.871382 48 H 7.039588 7.512588 8.569129 6.966239 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287552 6.816622 4.489372 4.968111 22 C 6.652305 7.287901 1.372822 8.004552 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909682 7.790310 1.469619 9.260199 9.158669 25 C 4.868459 4.321523 7.245380 5.534889 5.046611 26 C 9.121538 9.147841 2.509727 10.486504 10.512988 27 C 8.108495 7.569875 2.479903 9.408996 8.940800 28 C 10.316312 10.141113 3.778348 11.673623 11.519063 29 C 9.428782 8.737536 3.759335 10.712055 10.097861 30 C 10.459652 9.962886 4.270505 11.781723 11.336339 31 C 11.804692 11.180051 5.699207 13.112176 12.543593 32 H 2.737066 3.848250 4.306415 3.965323 4.814160 33 H 4.134940 4.488026 3.615735 5.466169 5.743749 34 H 2.891696 4.127453 4.771047 4.169371 5.121765 35 H 4.557349 3.838208 4.084242 5.576601 4.990205 36 H 3.362632 2.994981 5.340599 4.143312 3.838148 37 H 4.538616 4.624577 4.295115 5.499224 5.569500 38 H 4.017312 2.902305 4.920626 5.072544 4.221581 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659544 4.779515 7.089178 4.344960 5.339371 43 H 7.570609 8.327175 2.219003 8.912165 9.579552 44 H 5.755360 4.870745 7.951390 6.316568 5.500903 45 H 9.244938 9.539861 2.743336 10.612678 10.879386 46 H 7.344944 6.609493 2.665950 8.600247 7.968661 47 H 11.248120 11.171496 4.654609 12.614358 12.548303 48 H 9.768592 8.819929 4.627223 10.996825 10.146695 21 22 23 24 25 21 C 0.000000 22 C 6.865374 0.000000 23 C 5.034213 8.842610 0.000000 24 C 7.809760 2.537811 9.794825 0.000000 25 C 2.087964 7.656290 5.589223 7.938347 0.000000 26 C 8.860948 3.027165 11.096147 1.402481 9.063273 27 C 7.964213 3.773351 9.752128 1.402074 7.737754 28 C 9.897135 4.409801 12.199399 2.423938 9.886059 29 C 9.100128 4.955239 10.985592 2.424430 8.681760 30 C 10.010115 5.216334 12.154659 2.801100 9.716570 31 C 11.236119 6.621422 13.424527 4.229821 10.792496 32 H 4.930144 4.212457 4.835369 5.685515 6.023397 33 H 3.204904 3.814902 6.126655 4.638942 3.869540 34 H 2.645420 4.587722 5.111642 6.034173 4.133731 35 H 6.388392 4.860809 5.730786 4.884354 6.510185 36 H 6.128441 5.779453 4.318538 6.387747 6.558243 37 H 6.990520 4.636660 5.932660 5.352266 7.578215 38 H 3.678116 5.655560 5.122436 5.609570 3.143103 39 H 4.679331 7.269671 3.373134 7.411563 4.271891 40 H 4.997365 8.505792 2.161842 9.976021 6.280266 41 H 5.756659 9.426394 2.144062 9.831603 5.516549 42 H 1.081222 6.931535 5.128254 8.198128 3.147717 43 H 7.601011 1.080641 9.813832 2.947279 8.460985 44 H 3.133525 8.476914 6.176836 8.503691 1.081383 45 H 9.019523 2.730976 11.340579 2.164020 9.448734 46 H 7.351774 4.035937 8.845530 2.145650 7.018424 47 H 10.754759 5.070998 13.190498 3.407457 10.803965 48 H 9.421969 5.897058 11.138254 3.408125 8.776293 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136428 8.072412 7.514961 8.387777 33 H 5.721132 4.944190 6.821090 6.181758 7.024308 34 H 7.062254 6.492044 8.281276 7.799345 8.611927 35 H 6.220040 4.672104 7.159061 5.857746 7.008484 36 H 7.680657 6.352824 8.737940 7.591626 8.703935 37 H 6.509320 5.543309 7.605437 6.793192 7.734000 38 H 6.934319 5.261399 7.787765 6.336974 7.532047 39 H 8.798641 7.011786 9.683942 8.086952 9.371948 40 H 11.143493 10.233286 12.379580 11.563772 12.577494 41 H 11.211143 9.483312 12.144321 10.562409 11.853845 42 H 9.180945 8.513968 10.297781 9.706032 10.541613 43 H 2.920385 4.319169 4.255578 5.319336 5.297540 44 H 9.627767 8.152958 10.338829 8.975368 10.043374 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341312 3.261744 0.000000 34 H 9.973362 2.603377 1.780094 0.000000 35 H 8.249924 3.058834 4.249790 4.735872 0.000000 36 H 9.982309 2.499366 4.712257 4.526215 1.776515 37 H 9.042509 2.476770 4.853558 4.871830 1.774490 38 H 8.699062 4.031752 2.587880 3.459652 3.476231 39 H 10.520373 4.305858 4.524070 4.585745 3.527391 40 H 13.934699 4.492635 6.144181 4.649092 6.449380 41 H 12.998069 5.792899 6.597534 6.122849 5.550079 42 H 11.814044 4.889321 3.590346 2.545345 6.820986 43 H 6.631975 5.145994 4.654052 5.368060 5.917949 44 H 11.022270 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837743 5.915695 7.074711 6.688147 46 H 4.597401 5.567252 4.465468 5.991522 3.809943 47 H 2.673269 8.950977 7.705393 9.117824 8.180197 48 H 2.674341 8.044101 6.678970 8.328875 6.072681 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143794 4.689566 2.417421 0.000000 40 H 4.950466 6.148081 6.050198 4.949954 0.000000 41 H 4.505077 6.273574 4.772282 2.500857 4.298288 42 H 6.392286 7.163625 4.507817 5.346326 4.632112 43 H 6.816167 5.599041 6.648983 8.330260 9.345326 44 H 7.241570 8.324757 3.667312 4.655989 7.096519 45 H 7.994197 6.725728 7.455413 9.302788 11.180638 46 H 5.517974 4.926168 4.358814 5.995198 9.476977 47 H 9.725453 8.521587 8.815295 10.740898 13.282381 48 H 7.835166 7.203310 6.429926 8.063320 11.906438 41 42 43 44 45 41 H 0.000000 42 H 6.217332 0.000000 43 H 10.471577 7.594978 0.000000 44 H 5.780935 4.164694 9.283710 0.000000 45 H 11.649246 9.216781 2.258562 10.095836 0.000000 46 H 8.464607 7.965498 4.788845 7.408639 4.295500 47 H 13.195290 11.108140 4.705749 11.263777 2.454264 48 H 10.506715 10.117303 6.341165 8.950934 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626002 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321144040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3305 2878. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000490 -0.000002345 -0.000001454 2 9 0.000000315 -0.000001756 -0.000000331 3 9 -0.000000174 0.000000974 0.000000241 4 8 -0.000000171 0.000001041 0.000000463 5 7 0.000000131 -0.000000775 0.000002205 6 7 0.000000274 -0.000000180 -0.000001063 7 7 -0.000000187 0.000000284 0.000002900 8 7 -0.000000048 -0.000000803 0.000003958 9 7 -0.000000353 0.000001843 -0.000000458 10 6 -0.000000009 0.000000086 0.000000123 11 6 0.000000066 -0.000000359 -0.000001265 12 6 0.000000117 -0.000000971 0.000001033 13 6 -0.000000020 0.000000283 0.000000160 14 6 -0.000000068 0.000000783 -0.000002081 15 6 0.000000251 -0.000000715 -0.000001271 16 6 0.000000090 -0.000000623 0.000000032 17 6 -0.000000338 0.000001448 0.000000337 18 6 0.000000145 -0.000000880 -0.000001249 19 6 0.000000048 -0.000000411 -0.000000077 20 6 -0.000000340 0.000001687 0.000000482 21 6 0.000000064 -0.000001358 0.000002973 22 6 0.000000485 -0.000002004 -0.000001633 23 6 -0.000000119 0.000000778 0.000000214 24 6 0.000000092 -0.000000323 -0.000001018 25 6 -0.000000234 0.000000168 0.000003988 26 6 0.000000103 -0.000000947 -0.000001349 27 6 -0.000000183 0.000000879 -0.000000624 28 6 0.000000064 -0.000000499 -0.000000891 29 6 -0.000000475 0.000001475 -0.000000673 30 6 -0.000000193 0.000000793 -0.000000729 31 6 0.000000116 0.000001506 -0.000000789 32 1 0.000000251 -0.000001022 -0.000001463 33 1 0.000000181 -0.000001094 0.000001076 34 1 0.000000283 -0.000001871 0.000000786 35 1 -0.000000181 0.000001527 -0.000001812 36 1 -0.000000120 0.000001152 -0.000002042 37 1 0.000000045 0.000000525 -0.000003006 38 1 -0.000000304 0.000001159 0.000001372 39 1 -0.000000409 0.000002160 0.000000609 40 1 0.000000228 -0.000001135 -0.000000214 41 1 -0.000000495 0.000002593 0.000000670 42 1 0.000000268 -0.000002246 0.000002740 43 1 0.000000545 -0.000002795 -0.000001678 44 1 -0.000000375 0.000000872 0.000004620 45 1 0.000000446 -0.000001869 -0.000001644 46 1 -0.000000186 0.000001426 -0.000000537 47 1 0.000000286 -0.000000897 -0.000001323 48 1 -0.000000402 0.000002437 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004620 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000046 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= -4.91D-11 DEPred=-2.62D-12 R= 1.87D+01 Trust test= 1.87D+01 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00091 0.00137 0.00276 0.00364 0.00495 Eigenvalues --- 0.00570 0.00969 0.01215 0.01478 0.01619 Eigenvalues --- 0.01826 0.01927 0.01964 0.02072 0.02084 Eigenvalues --- 0.02135 0.02143 0.02150 0.02175 0.02196 Eigenvalues --- 0.02197 0.02209 0.02212 0.02239 0.02250 Eigenvalues --- 0.02267 0.02276 0.02279 0.02306 0.02462 Eigenvalues --- 0.02518 0.02579 0.02871 0.02935 0.03864 Eigenvalues --- 0.04783 0.04939 0.05496 0.05614 0.05683 Eigenvalues --- 0.05754 0.05848 0.06354 0.06616 0.06810 Eigenvalues --- 0.07405 0.08110 0.08448 0.09338 0.12032 Eigenvalues --- 0.13759 0.14537 0.15892 0.15982 0.15992 Eigenvalues --- 0.16001 0.16004 0.16007 0.16010 0.16034 Eigenvalues --- 0.16058 0.16084 0.16128 0.16960 0.17386 Eigenvalues --- 0.17585 0.18902 0.20192 0.21956 0.22395 Eigenvalues --- 0.22748 0.23132 0.23528 0.23813 0.24135 Eigenvalues --- 0.24528 0.24730 0.24962 0.25013 0.25090 Eigenvalues --- 0.25314 0.25753 0.25859 0.26526 0.27411 Eigenvalues --- 0.28604 0.29279 0.29935 0.30573 0.32041 Eigenvalues --- 0.32500 0.33134 0.34316 0.34446 0.34463 Eigenvalues --- 0.34516 0.34780 0.34899 0.35137 0.35234 Eigenvalues --- 0.35406 0.35425 0.35467 0.35508 0.35567 Eigenvalues --- 0.35645 0.35706 0.35870 0.36025 0.36227 Eigenvalues --- 0.36844 0.41244 0.41837 0.42540 0.43001 Eigenvalues --- 0.43028 0.44963 0.45251 0.45822 0.46457 Eigenvalues --- 0.46789 0.47470 0.47672 0.47771 0.47935 Eigenvalues --- 0.48840 0.48964 0.50295 0.51059 0.52814 Eigenvalues --- 0.53664 0.54695 0.56529 0.57609 0.61760 Eigenvalues --- 0.66037 0.67337 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.39737438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.10369979D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 -0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91960 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 -0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10992 A38 2.19054 -0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04261 -0.00000 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2.25335 -0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12280 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 -0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 -0.00000 0.00000 0.00000 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-0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.317597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747128 -1.709219 2.571383 2 9 0 -3.564342 -1.101388 1.742719 3 9 0 -7.000642 -1.092444 -1.427770 4 8 0 -0.861637 0.273346 -1.259770 5 7 0 -2.120121 2.033941 0.719872 6 7 0 1.546560 -1.026226 0.237140 7 7 0 -1.816571 2.732727 -0.393779 8 7 0 -3.499063 3.732973 0.722353 9 7 0 8.638087 0.955645 -1.671423 10 6 0 -1.551100 -0.214855 -0.139014 11 6 0 -0.886718 -1.567952 0.262926 12 6 0 -1.421571 0.801601 1.018306 13 6 0 -3.028168 -0.455073 -0.473507 14 6 0 -0.802793 -2.519040 -0.932047 15 6 0 0.476098 -1.389234 0.874523 16 6 0 -3.962146 -0.883094 0.470034 17 6 0 -3.505816 -0.255418 -1.770192 18 6 0 2.646865 -0.972215 1.061832 19 6 0 -5.298106 -1.104242 0.181626 20 6 0 -4.838120 -0.464461 -2.111041 21 6 0 -3.125382 2.640815 1.368293 22 6 0 2.399019 -1.310523 2.369028 23 6 0 -5.713722 -0.885752 -1.123087 24 6 0 3.941214 -0.567677 0.495449 25 6 0 -2.673288 3.739748 -0.348550 26 6 0 5.121336 -0.598957 1.252607 27 6 0 4.005410 -0.136975 -0.837287 28 6 0 6.329477 -0.207945 0.701047 29 6 0 5.208895 0.255678 -1.400054 30 6 0 6.380274 0.223309 -0.632154 31 6 0 7.625045 0.627016 -1.205578 32 1 0 -1.531932 -2.012246 1.027382 33 1 0 -0.362477 1.029564 1.164192 34 1 0 -1.834826 0.404893 1.945671 35 1 0 -0.143710 -2.105438 -1.696700 36 1 0 -1.792601 -2.678743 -1.367332 37 1 0 -0.405868 -3.486443 -0.613690 38 1 0 -1.052407 1.228942 -1.322042 39 1 0 -2.797154 0.066041 -2.525140 40 1 0 -5.986651 -1.434929 0.949949 41 1 0 -5.197064 -0.306522 -3.121726 42 1 0 -3.540277 2.262343 2.292231 43 1 0 3.081818 -1.342775 3.206004 44 1 0 -2.693221 4.502182 -1.115157 45 1 0 5.103118 -0.938091 2.283116 46 1 0 3.093004 -0.114346 -1.422583 47 1 0 7.237115 -0.236750 1.294381 48 1 0 5.248628 0.589028 -2.431669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432259 0.000000 3 F 8.740800 4.675493 0.000000 4 O 4.603958 4.267253 6.291343 0.000000 5 N 5.065616 3.600317 6.181112 2.932994 0.000000 6 N 2.560129 5.328578 8.708099 3.119142 4.800229 7 N 5.924156 4.724380 6.525003 2.776760 1.349319 8 N 7.146084 4.941301 6.337881 4.780569 2.188195 9 N 9.347199 12.836940 15.774153 9.533087 11.073394 10 C 3.855026 2.894823 5.668207 1.403494 2.473571 11 C 2.831676 3.094695 6.361181 2.389480 3.834543 12 C 3.663267 2.955945 6.379399 2.404623 1.447652 13 C 5.009701 2.369992 4.134902 2.417160 2.905838 14 C 3.915621 4.097592 6.379205 2.812168 5.019345 15 C 1.747908 4.142678 7.828812 3.018099 4.299116 16 C 5.222587 1.351158 3.588586 3.733996 3.458984 17 C 6.249028 3.613812 3.609941 2.744413 3.655371 18 C 2.535926 6.249751 9.964285 4.387579 5.646066 19 C 6.528537 2.333015 2.342845 4.863911 4.498610 20 C 7.393884 4.108485 2.353237 4.132969 4.652268 21 C 5.946979 3.786419 6.064061 4.199544 1.341379 22 C 1.711330 5.999806 10.139865 5.129200 5.858991 23 C 7.487976 3.588756 1.338551 4.990483 4.983480 24 C 3.976783 7.627182 11.121977 5.182229 6.599891 25 C 7.065161 5.348269 6.575773 4.016010 2.087414 26 C 4.701654 8.713991 12.424585 6.547436 7.723643 27 C 4.970653 8.055288 11.063218 4.902551 6.682795 28 C 6.075739 9.988542 13.527981 7.469174 8.741974 29 C 6.288123 9.417448 12.283769 6.072178 7.833950 30 C 6.762370 10.309715 13.468969 7.269229 8.795628 31 C 8.187134 11.699667 14.728090 8.494221 10.032699 32 H 2.769455 2.339243 6.064701 3.302165 4.100263 33 H 3.272972 3.889420 7.435484 2.587783 2.072560 34 H 3.395214 2.302454 6.348841 3.352500 2.058586 35 H 4.378026 4.953629 6.936570 2.522884 5.184639 36 H 4.785779 3.911462 5.444602 3.097272 5.164599 37 H 3.825260 4.606203 7.062932 3.842026 5.932259 38 H 5.199026 4.597065 6.386041 0.976439 2.440788 39 H 6.456627 4.490667 4.496179 2.321715 3.855010 40 H 6.931671 2.570470 2.607493 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753846 5.450066 42 H 5.850904 3.408406 6.088278 4.873185 2.131038 43 H 2.446999 6.809619 11.099123 6.172992 6.681559 44 H 8.000505 6.350299 7.067634 4.610712 3.128576 45 H 4.433101 8.685825 12.660787 7.042580 7.965669 46 H 4.898829 7.437314 10.140927 3.976934 6.031743 47 H 6.776343 10.845279 14.520883 8.507272 9.645929 48 H 7.111679 9.897043 12.404829 6.229634 8.143614 6 7 8 9 10 6 N 0.000000 7 N 5.083153 0.000000 8 N 6.952965 2.253224 0.000000 9 N 7.606587 10.681305 12.678885 0.000000 10 C 3.224176 2.970458 4.485739 10.370047 0.000000 11 C 2.492986 4.448790 5.927498 10.041522 1.560074 12 C 3.572251 2.424718 3.605066 10.414177 1.545752 13 C 4.664695 3.411216 4.380817 11.812139 1.533402 14 C 3.019098 5.375736 7.006752 10.087137 2.549144 15 C 1.297660 4.884208 6.485528 8.865571 2.552637 16 C 5.515484 4.292298 4.646094 12.912500 2.575000 17 C 5.490905 3.698253 4.703200 12.204541 2.546234 18 C 1.376119 5.980607 7.747675 6.861637 4.431538 19 C 6.845336 5.212918 5.189181 14.208955 3.864438 20 C 6.825956 4.722368 5.238286 13.557954 3.841314 21 C 6.045969 2.196891 1.322757 12.266168 3.592379 22 C 2.313537 6.461592 7.933206 7.770890 4.805642 23 C 7.387939 5.367780 5.444537 14.479842 4.329656 24 C 2.451807 6.695931 8.596790 5.392259 5.540085 25 C 6.392547 1.322913 1.352325 11.723840 4.116077 26 C 3.740688 7.870531 9.662198 4.830556 6.826825 27 C 2.826854 6.505948 8.586390 4.832318 5.600755 28 C 4.874534 8.729507 10.589215 3.508879 7.925228 29 C 4.211457 7.517017 9.613778 3.510407 6.892688 30 C 5.067721 8.575680 10.571364 2.591161 7.958760 31 C 6.462400 9.707582 11.709383 1.162439 9.276202 32 H 3.327737 4.961399 6.080311 10.932576 2.142769 33 H 2.954678 2.728082 4.164351 9.436966 2.158645 34 H 4.049809 3.300329 3.916926 11.093629 2.193285 35 H 2.785938 5.282416 7.155226 9.300044 2.825144 36 H 4.056494 5.498399 6.956213 11.049909 2.763664 37 H 3.254006 6.380951 7.966984 10.131341 3.498595 38 H 3.777759 1.925355 4.054115 9.700641 1.932045 39 H 5.262233 3.551825 4.948260 11.501520 2.706502 40 H 7.577889 6.046861 5.739957 15.048900 4.727424 41 H 7.568119 5.301553 5.829037 13.968101 4.711478 42 H 6.396405 3.225999 2.151504 12.873638 4.000536 43 H 3.357286 7.318632 8.674084 7.742360 5.824541 44 H 7.097024 2.102349 2.148838 11.886375 4.950528 45 H 4.104009 8.277849 9.912232 5.632106 7.118174 46 H 2.444932 5.767859 7.928302 5.652853 4.819269 47 H 5.841527 9.676617 11.460865 3.490060 8.904370 48 H 4.841166 7.659340 9.816025 3.492967 7.220720 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069611 0.000000 15 C 1.504414 2.901996 3.869073 2.485100 0.000000 16 C 3.157559 3.097309 1.394914 3.824089 4.485287 17 C 3.565949 3.638282 1.396210 3.623921 4.912810 18 C 3.671425 4.438523 5.901754 4.274150 2.218382 19 C 4.436438 4.399977 2.450151 4.842495 5.822608 20 C 4.739935 4.802971 2.440806 4.679229 6.165202 21 C 4.893586 2.531437 3.603637 6.108199 5.427317 22 C 3.911266 4.569729 6.185964 4.754914 2.436670 23 C 5.068174 5.084809 2.796361 5.178933 6.523635 24 C 4.935945 5.559475 7.037318 5.324582 3.581296 25 C 5.633597 3.473874 4.211660 6.558326 6.141742 26 C 6.165641 6.695229 8.331542 6.599601 4.727126 27 C 5.214507 5.811736 7.050159 5.366752 4.117583 28 C 7.356293 7.822952 9.434308 7.673163 5.973908 29 C 6.576292 7.078812 8.319427 6.637656 5.502617 30 C 7.537835 7.995450 9.434201 7.694600 6.303147 31 C 8.912042 9.317585 10.733023 9.000052 7.713593 32 H 1.094573 2.816025 2.629862 2.151243 2.108008 33 H 2.798964 1.093128 3.462963 4.144959 2.576373 34 H 2.760917 1.090029 2.831259 4.230335 3.115546 35 H 2.163581 4.177926 3.541187 1.090941 2.740127 36 H 2.170765 4.235768 2.696342 1.093023 3.440312 37 H 2.163395 4.699190 4.010650 1.093055 2.718626 38 H 3.219036 2.407516 2.731218 3.776476 3.743804 39 H 3.754066 3.871600 2.129349 3.632914 4.938595 40 H 5.147719 5.083965 3.426217 5.620461 6.463351 41 H 5.623713 5.711580 3.426257 5.385122 7.023321 42 H 5.082383 2.871509 3.910999 6.383683 5.610275 43 H 4.945876 5.446548 7.187402 5.796315 3.496818 44 H 6.481443 4.456799 5.009819 7.273569 6.979412 45 H 6.352640 6.870068 8.599424 6.907710 4.857672 46 H 4.559835 5.213280 6.203676 4.604391 3.708130 47 H 8.296545 8.725092 10.418691 8.649043 6.871378 48 H 7.039593 7.512594 8.569125 6.966251 6.133634 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636052 6.810994 0.000000 19 C 1.384513 2.782517 7.994671 0.000000 20 C 2.757631 1.391011 8.145547 2.424299 0.000000 21 C 3.731619 4.287539 6.816652 4.489361 4.968096 22 C 6.652314 7.287898 1.372822 8.004562 8.553538 23 C 2.367712 2.385564 8.641803 1.386632 1.385719 24 C 7.909692 7.790308 1.469619 9.260207 9.158665 25 C 4.868460 4.321518 7.245398 5.534889 5.046607 26 C 9.121556 9.147846 2.509726 10.486519 10.512991 27 C 8.108497 7.569865 2.479904 9.408996 8.940790 28 C 10.316331 10.141118 3.778347 11.673638 11.519065 29 C 9.428786 8.737528 3.759335 10.712057 10.097851 30 C 10.459665 9.962886 4.270504 11.781731 11.336335 31 C 11.804706 11.180051 5.699206 13.112186 12.543590 32 H 2.737071 3.848257 4.306413 3.965330 4.814168 33 H 4.134940 4.488026 3.615762 5.466169 5.743748 34 H 2.891696 4.127452 4.771075 4.169371 5.121764 35 H 4.557336 3.838194 4.084238 5.576585 4.990188 36 H 3.362617 2.994980 5.340593 4.143295 3.838142 37 H 4.538612 4.624576 4.295101 5.499219 5.569497 38 H 4.017313 2.902306 4.920626 5.072546 4.221582 39 H 3.350989 1.084197 6.601643 3.866640 2.149059 40 H 2.152548 3.865871 8.646631 1.083406 3.410365 41 H 3.841639 2.165542 8.914736 3.399809 1.084098 42 H 3.659529 4.779497 7.089215 4.344941 5.339350 43 H 7.570618 8.327172 2.219002 8.912177 9.579552 44 H 5.755362 4.870743 7.951403 6.316571 5.500902 45 H 9.244961 9.539869 2.743334 10.612697 10.879391 46 H 7.344938 6.609475 2.665951 8.600239 7.968644 47 H 11.248144 11.171505 4.654608 12.614378 12.548308 48 H 9.768591 8.819917 4.627223 10.996821 10.146681 21 22 23 24 25 21 C 0.000000 22 C 6.865388 0.000000 23 C 5.034198 8.842616 0.000000 24 C 7.809805 2.537810 9.794826 0.000000 25 C 2.087964 7.656288 5.589222 7.938380 0.000000 26 C 8.861031 3.027165 11.096154 1.402481 9.063345 27 C 7.964226 3.773349 9.752121 1.402074 7.737755 28 C 9.897222 4.409800 12.199406 2.423938 9.886136 29 C 9.100154 4.955236 10.985587 2.424430 8.681774 30 C 10.010176 5.216332 12.154660 2.801100 9.716622 31 C 11.236186 6.621420 13.424528 4.229822 10.792555 32 H 4.930140 4.212458 4.835377 5.685513 6.023397 33 H 3.204908 3.814904 6.126655 4.638982 3.869539 34 H 2.645420 4.587737 5.111641 6.034209 4.133730 35 H 6.388386 4.860812 5.730768 4.884345 6.510182 36 H 6.128430 5.779454 4.318525 6.387738 6.558243 37 H 6.990516 4.636661 5.932655 5.352243 7.578214 38 H 3.678113 5.655547 5.122438 5.609578 3.143101 39 H 4.679318 7.269664 3.373134 7.411556 4.271886 40 H 4.997356 8.505805 2.161842 9.976031 6.280268 41 H 5.756642 9.426392 2.144062 9.831596 5.516543 42 H 1.081222 6.931558 5.128232 8.198179 3.147717 43 H 7.601020 1.080641 9.813838 2.947277 8.460977 44 H 3.133524 8.476909 6.176838 8.503720 1.081383 45 H 9.019628 2.730978 11.340590 2.164019 9.448827 46 H 7.351750 4.035934 8.845518 2.145651 7.018383 47 H 10.754868 5.070998 13.190509 3.407457 10.804065 48 H 9.421974 5.897055 11.138244 3.408126 8.776284 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410781 1.402135 1.401017 0.000000 31 C 3.716751 3.717671 2.451708 2.452243 1.428723 32 H 6.805445 6.136431 8.072406 7.514963 8.387775 33 H 5.721197 4.944206 6.821156 6.181783 7.024357 34 H 7.062312 6.492060 8.281335 7.799369 8.611970 35 H 6.220016 4.672112 7.159037 5.857750 7.008472 36 H 7.680632 6.352831 8.737916 7.591629 8.703923 37 H 6.509272 5.543312 7.605390 6.793187 7.733972 38 H 6.934344 5.261391 7.787794 6.336973 7.532064 39 H 8.798641 7.011772 9.683942 8.086940 9.371943 40 H 11.143510 10.233288 12.379598 11.563776 12.577505 41 H 11.211141 9.483297 12.144317 10.562395 11.853837 42 H 9.181034 8.513989 10.297875 9.706064 10.541680 43 H 2.920386 4.319164 4.255577 5.319330 5.297535 44 H 9.627836 8.152953 10.338905 8.975377 10.043424 45 H 1.085031 3.403478 2.130730 3.873243 3.388034 46 H 3.391993 1.084236 3.872121 2.148119 3.397784 47 H 2.146965 3.872710 1.084750 3.408247 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156996 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341364 3.261740 0.000000 34 H 9.973408 2.603374 1.780094 0.000000 35 H 8.249912 3.058834 4.249800 4.735874 0.000000 36 H 9.982297 2.499365 4.712262 4.526211 1.776515 37 H 9.042479 2.476772 4.853562 4.871832 1.774489 38 H 8.699083 4.031753 2.587879 3.459651 3.476232 39 H 10.520369 4.305865 4.524069 4.585744 3.527379 40 H 13.934711 4.492639 6.144181 4.649092 6.449364 41 H 12.998061 5.792907 6.597534 6.122848 5.550062 42 H 11.814117 4.889315 3.590352 2.545346 6.820979 43 H 6.631970 5.145996 4.654047 5.368070 5.917954 44 H 11.022327 6.955345 4.763074 5.185874 7.106254 45 H 4.580464 6.837731 5.915774 7.074783 6.688111 46 H 4.597401 5.567260 4.465455 5.991516 3.809974 47 H 2.673270 8.950969 7.705472 9.117894 8.180167 48 H 2.674341 8.044107 6.678981 8.328886 6.072695 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977429 4.811926 0.000000 39 H 3.143801 4.689567 2.417421 0.000000 40 H 4.950446 6.148074 6.050199 4.949954 0.000000 41 H 4.505074 6.273572 4.772284 2.500857 4.298288 42 H 6.392269 7.163619 4.507813 5.346311 4.632094 43 H 6.816170 5.599047 6.648965 8.330251 9.345341 44 H 7.241574 8.324758 3.667312 4.655986 7.096523 45 H 7.994159 6.725660 7.455447 9.302790 11.180660 46 H 5.518000 4.926200 4.358780 5.995176 9.476971 47 H 9.725421 8.521527 8.815333 10.740902 13.282404 48 H 7.835180 7.203321 6.429915 8.063303 11.906437 41 42 43 44 45 41 H 0.000000 42 H 6.217310 0.000000 43 H 10.471574 7.594998 0.000000 44 H 5.780933 4.164694 9.283697 0.000000 45 H 11.649246 9.216894 2.258571 10.095927 0.000000 46 H 8.464588 7.965482 4.788839 7.408593 4.295500 47 H 13.195289 11.108255 4.705750 11.263876 2.454265 48 H 10.506696 10.117315 6.341158 8.950919 4.958071 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481875 4.303422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758247 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7314304283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2047 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3138 646. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000559 -0.000002252 -0.000001754 2 9 0.000000381 -0.000001712 -0.000000403 3 9 -0.000000157 0.000001005 0.000000286 4 8 -0.000000294 0.000001198 0.000000551 5 7 -0.000000032 -0.000000785 0.000002365 6 7 -0.000000124 -0.000000076 -0.000001231 7 7 -0.000000135 0.000000256 0.000002748 8 7 0.000000020 -0.000000860 0.000004157 9 7 -0.000000203 0.000001900 -0.000000539 10 6 -0.000000067 -0.000000002 0.000000005 11 6 0.000000072 -0.000000161 -0.000001062 12 6 0.000000107 -0.000001012 0.000001121 13 6 -0.000000124 0.000000307 0.000000247 14 6 0.000000018 0.000000780 -0.000002057 15 6 0.000000077 -0.000001021 -0.000001269 16 6 0.000000109 -0.000000616 -0.000000208 17 6 -0.000000173 0.000001406 0.000000615 18 6 0.000000264 -0.000000863 -0.000001219 19 6 0.000000295 -0.000000383 0.000000125 20 6 -0.000000282 0.000001709 0.000000434 21 6 0.000000086 -0.000001423 0.000003120 22 6 0.000000420 -0.000002179 -0.000001313 23 6 -0.000000347 0.000000715 0.000000096 24 6 0.000000150 -0.000000250 -0.000001165 25 6 -0.000000255 0.000000258 0.000003766 26 6 0.000000330 -0.000000953 -0.000001235 27 6 -0.000000062 0.000000912 -0.000000766 28 6 0.000000299 -0.000000233 -0.000001431 29 6 0.000000029 0.000001468 -0.000000467 30 6 -0.000000071 0.000000833 -0.000000800 31 6 -0.000000677 0.000001246 -0.000000367 32 1 0.000000219 -0.000000971 -0.000001534 33 1 0.000000117 -0.000001088 0.000001063 34 1 0.000000348 -0.000001862 0.000000703 35 1 -0.000000207 0.000001501 -0.000001784 36 1 -0.000000099 0.000001152 -0.000002050 37 1 0.000000036 0.000000529 -0.000002994 38 1 -0.000000237 0.000001075 0.000001337 39 1 -0.000000439 0.000002144 0.000000601 40 1 0.000000158 -0.000001122 -0.000000285 41 1 -0.000000527 0.000002591 0.000000651 42 1 0.000000340 -0.000002274 0.000002657 43 1 0.000000605 -0.000002785 -0.000001606 44 1 -0.000000335 0.000000873 0.000004566 45 1 0.000000389 -0.000001841 -0.000001616 46 1 -0.000000302 0.000001363 -0.000000515 47 1 0.000000151 -0.000000860 -0.000001382 48 1 -0.000000430 0.000002362 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004566 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000069 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= -7.87D-11 DEPred=-1.32D-11 R= 5.97D+00 Trust test= 5.97D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 0 Eigenvalues --- 0.00087 0.00176 0.00295 0.00355 0.00516 Eigenvalues --- 0.00561 0.00972 0.01214 0.01486 0.01626 Eigenvalues --- 0.01826 0.01944 0.01968 0.02073 0.02084 Eigenvalues --- 0.02134 0.02145 0.02156 0.02176 0.02196 Eigenvalues --- 0.02199 0.02210 0.02212 0.02240 0.02253 Eigenvalues --- 0.02267 0.02277 0.02284 0.02314 0.02464 Eigenvalues --- 0.02518 0.02599 0.02873 0.02920 0.03876 Eigenvalues --- 0.04814 0.04939 0.05500 0.05615 0.05678 Eigenvalues --- 0.05759 0.05844 0.06400 0.06591 0.06820 Eigenvalues --- 0.07512 0.08170 0.08452 0.09371 0.12046 Eigenvalues --- 0.13751 0.14598 0.15860 0.15973 0.15990 Eigenvalues --- 0.16002 0.16005 0.16007 0.16010 0.16034 Eigenvalues --- 0.16039 0.16070 0.16133 0.16969 0.17287 Eigenvalues --- 0.17597 0.18922 0.20187 0.21952 0.22383 Eigenvalues --- 0.22736 0.23128 0.23488 0.23826 0.24105 Eigenvalues --- 0.24442 0.24702 0.24935 0.25005 0.25102 Eigenvalues --- 0.25138 0.25777 0.25870 0.26463 0.27391 Eigenvalues --- 0.28676 0.29265 0.29931 0.30519 0.32053 Eigenvalues --- 0.32513 0.33126 0.34212 0.34433 0.34458 Eigenvalues --- 0.34506 0.34771 0.34889 0.35086 0.35241 Eigenvalues --- 0.35407 0.35423 0.35456 0.35508 0.35563 Eigenvalues --- 0.35628 0.35722 0.35873 0.36044 0.36253 Eigenvalues --- 0.36692 0.41173 0.41976 0.42549 0.42798 Eigenvalues --- 0.43053 0.44620 0.45124 0.45789 0.46461 Eigenvalues --- 0.46758 0.47080 0.47630 0.47768 0.47929 Eigenvalues --- 0.48824 0.48871 0.50251 0.51076 0.52912 Eigenvalues --- 0.53690 0.54612 0.56673 0.57550 0.61723 Eigenvalues --- 0.66147 0.67089 1.26580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-5.50231026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.70300254D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 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 0.000314 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.454219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709246 2.571367 2 9 0 -3.564336 -1.101395 1.742715 3 9 0 -7.000648 -1.092426 -1.427762 4 8 0 -0.861640 0.273352 -1.259775 5 7 0 -2.120112 2.033935 0.719884 6 7 0 1.546559 -1.026232 0.237132 7 7 0 -1.816569 2.732726 -0.393764 8 7 0 -3.499049 3.732970 0.722386 9 7 0 8.638085 0.955649 -1.671417 10 6 0 -1.551100 -0.214855 -0.139019 11 6 0 -0.886720 -1.567958 0.262908 12 6 0 -1.421563 0.801592 1.018307 13 6 0 -3.028169 -0.455068 -0.473508 14 6 0 -0.802795 -2.519035 -0.932072 15 6 0 0.476096 -1.389248 0.874508 16 6 0 -3.962144 -0.883093 0.470032 17 6 0 -3.505821 -0.255405 -1.770191 18 6 0 2.646862 -0.972223 1.061826 19 6 0 -5.298106 -1.104237 0.181628 20 6 0 -4.838127 -0.464443 -2.111036 21 6 0 -3.125366 2.640808 1.368317 22 6 0 2.399013 -1.310544 2.369018 23 6 0 -5.713726 -0.885739 -1.123082 24 6 0 3.941211 -0.567678 0.495449 25 6 0 -2.673281 3.739749 -0.348524 26 6 0 5.121317 -0.598868 1.252636 27 6 0 4.005425 -0.137063 -0.837314 28 6 0 6.329458 -0.207854 0.701077 29 6 0 5.208909 0.255591 -1.400080 30 6 0 6.380272 0.223311 -0.632151 31 6 0 7.625043 0.627020 -1.205573 32 1 0 -1.531936 -2.012256 1.027360 33 1 0 -0.362467 1.029551 1.164188 34 1 0 -1.834813 0.404878 1.945672 35 1 0 -0.143711 -2.105428 -1.696721 36 1 0 -1.792603 -2.678735 -1.367359 37 1 0 -0.405870 -3.486442 -0.613723 38 1 0 -1.052408 1.228948 -1.322040 39 1 0 -2.797161 0.066058 -2.525139 40 1 0 -5.986650 -1.434927 0.949951 41 1 0 -5.197073 -0.306498 -3.121719 42 1 0 -3.540254 2.262330 2.292256 43 1 0 3.081810 -1.342808 3.205995 44 1 0 -2.693219 4.502188 -1.115125 45 1 0 5.103087 -0.937925 2.283170 46 1 0 3.093031 -0.114501 -1.422632 47 1 0 7.237082 -0.236587 1.294435 48 1 0 5.248656 0.588873 -2.431716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740793 4.675494 0.000000 4 O 4.603962 4.267252 6.291342 0.000000 5 N 5.065612 3.600314 6.181113 2.932994 0.000000 6 N 2.560129 5.328572 8.708100 3.119146 4.800223 7 N 5.924157 4.724375 6.524999 2.776758 1.349319 8 N 7.146078 4.941297 6.337884 4.780569 2.188195 9 N 9.347202 12.836932 15.774155 9.533088 11.073384 10 C 3.855026 2.894823 5.668207 1.403493 2.473570 11 C 2.831676 3.094695 6.361180 2.389480 3.834542 12 C 3.663263 2.955944 6.379401 2.404622 1.447652 13 C 5.009696 2.369991 4.134902 2.417159 2.905837 14 C 3.915621 4.097596 6.379209 2.812166 5.019345 15 C 1.747908 4.142672 7.828809 3.018102 4.299114 16 C 5.222580 1.351158 3.588586 3.733995 3.458983 17 C 6.249025 3.613811 3.609941 2.744413 3.655372 18 C 2.535927 6.249742 9.964284 4.387582 5.646055 19 C 6.528529 2.333015 2.342845 4.863910 4.498610 20 C 7.393879 4.108485 2.353237 4.132969 4.652269 21 C 5.946972 3.786416 6.064066 4.199544 1.341379 22 C 1.711329 5.999794 10.139859 5.129203 5.858981 23 C 7.487970 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627173 11.121978 5.182232 6.599879 25 C 7.065160 5.348265 6.575772 4.016009 2.087414 26 C 4.701655 8.713970 12.424579 6.547423 7.723584 27 C 4.970654 8.055294 11.063227 4.902574 6.682835 28 C 6.075741 9.988523 13.527976 7.469163 8.741921 29 C 6.288125 9.417452 12.283778 6.072197 7.833984 30 C 6.762372 10.309708 13.468971 7.269231 8.795617 31 C 8.187136 11.699659 14.728092 8.494222 10.032688 32 H 2.769455 2.339242 6.064695 3.302164 4.100263 33 H 3.272973 3.889420 7.435485 2.587780 2.072560 34 H 3.395204 2.302455 6.348845 3.352500 2.058586 35 H 4.378027 4.953632 6.936577 2.522883 5.184637 36 H 4.785779 3.911470 5.444609 3.097271 5.164601 37 H 3.825260 4.606208 7.062937 3.842025 5.932258 38 H 5.199030 4.597064 6.386040 0.976439 2.440788 39 H 6.456627 4.490666 4.496179 2.321715 3.855012 40 H 6.931662 2.570471 2.607493 5.836679 5.199620 41 H 8.349395 5.192341 2.596162 4.753845 5.450068 42 H 5.850891 3.408404 6.088287 4.873184 2.131038 43 H 2.446997 6.809606 11.099115 6.172996 6.681551 44 H 8.000506 6.350294 7.067630 4.610711 3.128576 45 H 4.433104 8.685795 12.660777 7.042558 7.965576 46 H 4.898829 7.437333 10.140943 3.976981 6.031833 47 H 6.776345 10.845252 14.520874 8.507252 9.645852 48 H 7.111680 9.897056 12.404843 6.229665 8.143680 6 7 8 9 10 6 N 0.000000 7 N 5.083151 0.000000 8 N 6.952959 2.253224 0.000000 9 N 7.606587 10.681302 12.678874 0.000000 10 C 3.224175 2.970456 4.485739 10.370044 0.000000 11 C 2.492986 4.448789 5.927497 10.041521 1.560074 12 C 3.572243 2.424718 3.605066 10.414167 1.545752 13 C 4.664694 3.411212 4.380817 11.812138 1.533401 14 C 3.019100 5.375734 7.006753 10.087135 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552637 16 C 5.515482 4.292294 4.646093 12.912497 2.574999 17 C 5.490907 3.698250 4.703203 12.204543 2.546233 18 C 1.376120 5.980603 7.747663 6.861638 4.431536 19 C 6.845335 5.212913 5.189181 14.208953 3.864437 20 C 6.825958 4.722364 5.238291 13.557958 3.841314 21 C 6.045961 2.196891 1.322757 12.266154 3.592380 22 C 2.313537 6.461589 7.933194 7.770893 4.805640 23 C 7.387940 5.367777 5.444540 14.479844 4.329656 24 C 2.451807 6.695925 8.596776 5.392260 5.540082 25 C 6.392544 1.322913 1.352326 11.723834 4.116076 26 C 3.740693 7.870477 9.662127 4.830556 6.826808 27 C 2.826849 6.506000 8.586440 4.832318 5.600770 28 C 4.874537 8.729458 10.589150 3.508879 7.925212 29 C 4.211454 7.517062 9.613822 3.510407 6.892700 30 C 5.067721 8.575675 10.571351 2.591161 7.958758 31 C 6.462399 9.707578 11.709371 1.162439 9.276200 32 H 3.327737 4.961398 6.080310 10.932575 2.142769 33 H 2.954667 2.728082 4.164350 9.436952 2.158644 34 H 4.049798 3.300329 3.916926 11.093615 2.193286 35 H 2.785940 5.282413 7.155226 9.300042 2.825144 36 H 4.056496 5.498398 6.956217 11.049908 2.763665 37 H 3.254007 6.380949 7.966985 10.131338 3.498595 38 H 3.777761 1.925354 4.054116 9.700640 1.932045 39 H 5.262237 3.551822 4.948264 11.501525 2.706502 40 H 7.577887 6.046856 5.739957 15.048897 4.727424 41 H 7.568122 5.301550 5.829042 13.968107 4.711477 42 H 6.396393 3.225999 2.151505 12.873619 4.000535 43 H 3.357286 7.318632 8.674074 7.742368 5.824539 44 H 7.097023 2.102349 2.148838 11.886373 4.950527 45 H 4.104018 8.277759 9.912116 5.632104 7.118148 46 H 2.444922 5.767967 7.928408 5.652853 4.819303 47 H 5.841531 9.676541 11.460765 3.490060 8.904347 48 H 4.841161 7.659423 9.816112 3.492966 7.220742 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523219 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394913 3.824093 4.485284 17 C 3.565947 3.638282 1.396211 3.623923 4.912810 18 C 3.671426 4.438512 5.901752 4.274154 2.218383 19 C 4.436437 4.399978 2.450151 4.842500 5.822605 20 C 4.739934 4.802972 2.440806 4.679231 6.165201 21 C 4.893585 2.531437 3.603639 6.108200 5.427313 22 C 3.911266 4.569719 6.185960 4.754915 2.436670 23 C 5.068173 5.084811 2.796362 5.178937 6.523633 24 C 4.935945 5.559463 7.037316 5.324585 3.581297 25 C 5.633596 3.473874 4.211658 6.558326 6.141742 26 C 6.165647 6.695182 8.331529 6.599628 4.727130 27 C 5.214502 5.811763 7.050172 5.366726 4.117580 28 C 7.356297 7.822911 9.434296 7.673185 5.973911 29 C 6.576288 7.078833 8.319437 6.637633 5.502615 30 C 7.537835 7.995439 9.434200 7.694600 6.303147 31 C 8.912041 9.317574 10.733022 9.000051 7.713593 32 H 1.094573 2.816026 2.629858 2.151242 2.108008 33 H 2.798964 1.093128 3.462962 4.144956 2.576371 34 H 2.760916 1.090029 2.831261 4.230336 3.115538 35 H 2.163581 4.177923 3.541191 1.090941 2.740127 36 H 2.170765 4.235770 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093056 2.718624 38 H 3.219036 2.407516 2.731217 3.776475 3.743808 39 H 3.754065 3.871601 2.129349 3.632915 4.938596 40 H 5.147718 5.083965 3.426217 5.620467 6.463347 41 H 5.623711 5.711581 3.426257 5.385124 7.023321 42 H 5.082381 2.871508 3.911002 6.383684 5.610267 43 H 4.945876 5.446540 7.187397 5.796315 3.496818 44 H 6.481442 4.456799 5.009816 7.273568 6.979414 45 H 6.352652 6.869996 8.599404 6.907759 4.857681 46 H 4.559825 5.213345 6.203702 4.604334 3.708124 47 H 8.296551 8.725032 10.418673 8.649077 6.871383 48 H 7.039585 7.512638 8.569144 6.966211 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370827 0.000000 18 C 6.636048 6.810995 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391010 8.145548 2.424299 0.000000 21 C 3.731620 4.287543 6.816637 4.489364 4.968102 22 C 6.652306 7.287896 1.372822 8.004554 8.553535 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909688 7.790310 1.469619 9.260204 9.158668 25 C 4.868457 4.321518 7.245391 5.534887 5.046607 26 C 9.121541 9.147839 2.509727 10.486507 10.512986 27 C 8.108506 7.569880 2.479903 9.409004 8.940802 28 C 10.316317 10.141111 3.778348 11.673627 11.519061 29 C 9.428794 8.737541 3.759335 10.712064 10.097863 30 C 10.459661 9.962888 4.270505 11.781729 11.336339 31 C 11.804702 11.180054 5.699207 13.112184 12.543594 32 H 2.737067 3.848252 4.306415 3.965325 4.814162 33 H 4.134941 4.488025 3.615749 5.466170 5.743748 34 H 2.891699 4.127455 4.771058 4.169374 5.121767 35 H 4.557340 3.838198 4.084242 5.576591 4.990193 36 H 3.362625 2.994983 5.340597 4.143303 3.838145 37 H 4.538616 4.624577 4.295105 5.499224 5.569499 38 H 4.017313 2.902305 4.920627 5.072546 4.221582 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865870 8.646625 1.083406 3.410364 41 H 3.841639 2.165542 8.914738 3.399808 1.084098 42 H 3.659532 4.779503 7.089195 4.344947 5.339358 43 H 7.570609 8.327170 2.219003 8.912167 9.579548 44 H 5.755358 4.870742 7.951399 6.316566 5.500899 45 H 9.244939 9.539857 2.743337 10.612679 10.879382 46 H 7.344958 6.609501 2.665949 8.600256 7.968665 47 H 11.248124 11.171493 4.654610 12.614361 12.548299 48 H 9.768606 8.819937 4.627223 10.996835 10.146698 21 22 23 24 25 21 C 0.000000 22 C 6.865373 0.000000 23 C 5.034204 8.842610 0.000000 24 C 7.809789 2.537811 9.794826 0.000000 25 C 2.087965 7.656282 5.589220 7.938371 0.000000 26 C 8.860963 3.027165 11.096147 1.402481 9.063281 27 C 7.964267 3.773352 9.752132 1.402074 7.737810 28 C 9.897160 4.409802 12.199400 2.423939 9.886078 29 C 9.100189 4.955240 10.985596 2.424430 8.681824 30 C 10.010161 5.216335 12.154662 2.801101 9.716616 31 C 11.236172 6.621423 13.424530 4.229822 10.792548 32 H 4.930140 4.212458 4.835371 5.685515 6.023396 33 H 3.204907 3.814896 6.126656 4.638966 3.869539 34 H 2.645420 4.587720 5.111645 6.034192 4.133731 35 H 6.388386 4.860815 5.730774 4.884350 6.510181 36 H 6.128436 5.779455 4.318532 6.387741 6.558244 37 H 6.990517 4.636663 5.932659 5.352248 7.578214 38 H 3.678114 5.655549 5.122438 5.609578 3.143102 39 H 4.679323 7.269665 3.373134 7.411561 4.271886 40 H 4.997358 8.505795 2.161842 9.976027 6.280264 41 H 5.756649 9.426390 2.144062 9.831600 5.516544 42 H 1.081222 6.931537 5.128240 8.198157 3.147718 43 H 7.601006 1.080640 9.813831 2.947280 8.460974 44 H 3.133525 8.476905 6.176834 8.503714 1.081383 45 H 9.019519 2.730976 11.340578 2.164020 9.448722 46 H 7.351843 4.035937 8.845536 2.145650 7.018498 47 H 10.754776 5.070999 13.190497 3.407457 10.803975 48 H 9.422045 5.897059 11.138259 3.408126 8.776378 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451707 2.452243 1.428722 32 H 6.805453 6.136426 8.072412 7.514958 8.387776 33 H 5.721141 4.944237 6.821107 6.181806 7.024343 34 H 7.062262 6.492079 8.281291 7.799383 8.611955 35 H 6.220044 4.672084 7.159060 5.857726 7.008473 36 H 7.680658 6.352808 8.737937 7.591608 8.703924 37 H 6.509314 5.543271 7.605424 6.793152 7.733972 38 H 6.934316 5.261427 7.787769 6.337003 7.532064 39 H 8.798637 7.011789 9.683939 8.086956 9.371949 40 H 11.143497 10.233294 12.379586 11.563781 12.577502 41 H 11.211139 9.483310 12.144316 10.562408 11.853842 42 H 9.180962 8.514021 10.297809 9.706091 10.541660 43 H 2.920385 4.319171 4.255579 5.319339 5.297542 44 H 9.627774 8.153015 10.338848 8.975434 10.043420 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872708 1.084749 3.408245 2.158092 48 H 3.873164 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341350 3.261744 0.000000 34 H 9.973393 2.603377 1.780094 0.000000 35 H 8.249911 3.058834 4.249794 4.735872 0.000000 36 H 9.982296 2.499364 4.712261 4.526216 1.776515 37 H 9.042478 2.476772 4.853559 4.871832 1.774489 38 H 8.699083 4.031753 2.587877 3.459651 3.476230 39 H 10.520374 4.305861 4.524068 4.585746 3.527382 40 H 13.934708 4.492635 6.144182 4.649095 6.449370 41 H 12.998066 5.792901 6.597533 6.122851 5.550066 42 H 11.814098 4.889314 3.590350 2.545344 6.820978 43 H 6.631977 5.145995 4.654043 5.368054 5.917956 44 H 11.022324 6.955344 4.763075 5.185874 7.106253 45 H 4.580463 6.837746 5.915688 7.074707 6.688160 46 H 4.597402 5.567248 4.465530 5.991567 3.809910 47 H 2.673269 8.950978 7.705402 9.117833 8.180201 48 H 2.674341 8.044098 6.679029 8.328920 6.072652 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977427 4.811925 0.000000 39 H 3.143801 4.689567 2.417421 0.000000 40 H 4.950456 6.148080 6.050199 4.949954 0.000000 41 H 4.505076 6.273573 4.772283 2.500856 4.298288 42 H 6.392276 7.163620 4.507814 5.346316 4.632099 43 H 6.816170 5.599046 6.648969 8.330253 9.345329 44 H 7.241574 8.324757 3.667312 4.655985 7.096517 45 H 7.994205 6.725736 7.455400 9.302781 11.180641 46 H 5.517950 4.926116 4.358858 5.995206 9.476986 47 H 9.725454 8.521581 8.815293 10.740893 13.282386 48 H 7.835142 7.203260 6.429968 8.063327 11.906449 41 42 43 44 45 41 H 0.000000 42 H 6.217318 0.000000 43 H 10.471572 7.594977 0.000000 44 H 5.780931 4.164695 9.283697 0.000000 45 H 11.649241 9.216781 2.258561 10.095822 0.000000 46 H 8.464608 7.965563 4.788847 7.408716 4.295500 47 H 13.195284 11.108160 4.705749 11.263785 2.454263 48 H 10.506714 10.117377 6.341168 8.951023 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758247 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318096833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2626. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1633 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3535. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000319 -0.000002283 -0.000001841 2 9 0.000000284 -0.000001747 -0.000000397 3 9 -0.000000203 0.000000966 0.000000270 4 8 -0.000000010 0.000000891 0.000000252 5 7 -0.000000075 -0.000000844 0.000002350 6 7 0.000000276 -0.000000049 -0.000001214 7 7 0.000000063 0.000000331 0.000002824 8 7 0.000000061 -0.000000682 0.000004027 9 7 -0.000000259 0.000001902 -0.000000463 10 6 0.000000087 -0.000000019 0.000000353 11 6 0.000000105 -0.000000318 -0.000001092 12 6 0.000000204 -0.000000904 0.000001075 13 6 -0.000000149 0.000000316 -0.000000266 14 6 -0.000000053 0.000000641 -0.000002203 15 6 0.000000176 -0.000000830 -0.000000825 16 6 -0.000000097 -0.000000710 0.000000252 17 6 -0.000000262 0.000001440 0.000000450 18 6 -0.000000055 -0.000000960 -0.000001310 19 6 0.000000250 -0.000000398 0.000000122 20 6 -0.000000475 0.000001659 0.000000524 21 6 0.000000199 -0.000001475 0.000002873 22 6 0.000000574 -0.000002053 -0.000001379 23 6 -0.000000056 0.000000860 -0.000000005 24 6 0.000000170 -0.000000272 -0.000001054 25 6 -0.000000562 0.000000111 0.000004090 26 6 0.000000459 -0.000000943 -0.000001212 27 6 -0.000000147 0.000001027 -0.000001038 28 6 0.000000035 -0.000000477 -0.000000982 29 6 -0.000000271 0.000001473 -0.000000474 30 6 0.000000023 0.000000920 -0.000000897 31 6 -0.000000488 0.000001267 -0.000000596 32 1 0.000000343 -0.000000953 -0.000001525 33 1 0.000000116 -0.000001094 0.000001106 34 1 0.000000274 -0.000001853 0.000000678 35 1 -0.000000187 0.000001540 -0.000001807 36 1 -0.000000096 0.000001185 -0.000002027 37 1 -0.000000012 0.000000554 -0.000002993 38 1 -0.000000353 0.000001271 0.000001392 39 1 -0.000000383 0.000002135 0.000000636 40 1 0.000000189 -0.000001146 -0.000000220 41 1 -0.000000523 0.000002592 0.000000630 42 1 0.000000244 -0.000002140 0.000002718 43 1 0.000000635 -0.000002804 -0.000001668 44 1 -0.000000341 0.000000848 0.000004594 45 1 0.000000401 -0.000001894 -0.000001626 46 1 -0.000000176 0.000001408 -0.000000508 47 1 0.000000227 -0.000000905 -0.000001299 48 1 -0.000000478 0.000002416 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004594 RMS 0.000001258 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 0.000000066 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= -1.73D-11 DEPred=-2.45D-11 R= 7.04D-01 Trust test= 7.04D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 -1 Eigenvalues --- 0.00095 0.00166 0.00289 0.00355 0.00497 Eigenvalues --- 0.00562 0.00971 0.01222 0.01489 0.01623 Eigenvalues --- 0.01825 0.01937 0.01967 0.02073 0.02084 Eigenvalues --- 0.02134 0.02143 0.02155 0.02175 0.02196 Eigenvalues --- 0.02198 0.02210 0.02212 0.02239 0.02252 Eigenvalues --- 0.02268 0.02277 0.02281 0.02311 0.02463 Eigenvalues --- 0.02518 0.02592 0.02872 0.02940 0.03867 Eigenvalues --- 0.04818 0.04938 0.05494 0.05615 0.05677 Eigenvalues --- 0.05751 0.05837 0.06404 0.06592 0.06819 Eigenvalues --- 0.07455 0.08129 0.08464 0.09352 0.12037 Eigenvalues --- 0.13834 0.14598 0.15879 0.15984 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16013 0.16036 Eigenvalues --- 0.16041 0.16079 0.16126 0.16957 0.17340 Eigenvalues --- 0.17575 0.18906 0.20170 0.21956 0.22397 Eigenvalues --- 0.22779 0.23124 0.23508 0.23811 0.24117 Eigenvalues --- 0.24472 0.24735 0.24947 0.25012 0.25099 Eigenvalues --- 0.25198 0.25783 0.25877 0.26479 0.27417 Eigenvalues --- 0.28691 0.29268 0.29946 0.30590 0.32020 Eigenvalues --- 0.32469 0.33153 0.34264 0.34436 0.34457 Eigenvalues --- 0.34508 0.34761 0.34895 0.35069 0.35224 Eigenvalues --- 0.35405 0.35425 0.35463 0.35513 0.35564 Eigenvalues --- 0.35628 0.35719 0.35873 0.36043 0.36237 Eigenvalues --- 0.36671 0.41283 0.42072 0.42539 0.42786 Eigenvalues --- 0.43032 0.44768 0.45097 0.45822 0.46444 Eigenvalues --- 0.46743 0.47086 0.47655 0.47752 0.47903 Eigenvalues --- 0.48854 0.48888 0.50479 0.51071 0.52884 Eigenvalues --- 0.53687 0.54655 0.56550 0.57650 0.61653 Eigenvalues --- 0.66087 0.67238 1.26611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.10358849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56708 0.43292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63845 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 -0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 -0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 -0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 0.00000 -0.00000 0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 -0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 -0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 -0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 -0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 -0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 -0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 -0.00000 -0.00000 0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 -0.00000 0.00000 2.08240 A40 2.04260 -0.00000 -0.00000 0.00000 0.00000 2.04261 A41 2.15818 -0.00000 -0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 -0.00000 -0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 -0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 -0.00000 -0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 -0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 -0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 0.00000 0.00000 -0.00000 0.00000 1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21169 -0.00000 -0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 -0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 -0.00000 -0.00000 0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 -0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 -0.00000 0.00000 0.00000 2.08537 A62 2.12863 0.00000 0.00000 -0.00000 0.00000 2.12863 A63 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 -0.00000 -0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 -0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 -0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 -0.00000 0.00000 2.07260 A74 2.10114 0.00000 -0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 -0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 -0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 -0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 -0.00000 0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 -0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 -0.00000 -0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 -0.00000 0.00000 0.00000 -0.00441 D4 3.13334 0.00000 -0.00000 0.00000 -0.00000 3.13333 D5 -2.80375 -0.00000 0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72375 -0.00000 0.00000 -0.00000 -0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 -0.00000 -0.00000 1.39851 D8 3.10328 -0.00000 -0.00000 0.00000 0.00000 3.10329 D9 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 -0.00000 -0.00000 0.00001 0.00000 -0.98961 D11 1.09527 0.00000 -0.00000 0.00001 0.00001 1.09528 D12 -3.12681 -0.00000 -0.00000 0.00001 0.00001 -3.12680 D13 2.10344 -0.00000 -0.00000 0.00001 0.00001 2.10345 D14 -2.09486 0.00000 -0.00000 0.00001 0.00001 -2.09485 D15 -0.03376 0.00000 -0.00000 0.00001 0.00001 -0.03375 D16 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00619 D17 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D18 -3.10327 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D19 0.04556 0.00000 0.00000 -0.00000 -0.00000 0.04556 D20 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00668 D21 -3.12327 0.00000 0.00000 -0.00000 0.00000 -3.12327 D22 0.00322 -0.00000 -0.00000 0.00000 -0.00000 0.00322 D23 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D24 0.00463 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 D27 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 0.00000 -0.00000 -0.00000 -0.00000 3.13856 D30 -0.91556 0.00000 -0.00000 0.00001 0.00001 -0.91555 D31 1.25025 0.00000 -0.00000 0.00001 0.00001 1.25025 D32 -2.98394 0.00000 -0.00000 0.00001 0.00001 -2.98393 D33 -2.98616 -0.00000 -0.00000 0.00001 0.00000 -2.98615 D34 -0.82035 -0.00000 -0.00000 0.00001 0.00001 -0.82034 D35 1.22865 -0.00000 -0.00000 0.00001 0.00000 1.22866 D36 1.18096 -0.00000 -0.00000 0.00001 0.00001 1.18097 D37 -2.93641 -0.00000 -0.00000 0.00001 0.00001 -2.93641 D38 -0.88741 0.00000 -0.00000 0.00001 0.00001 -0.88741 D39 1.16969 0.00000 -0.00000 -0.00000 -0.00000 1.16969 D40 -0.91473 -0.00000 -0.00000 -0.00000 -0.00000 -0.91474 D41 -3.01566 0.00000 -0.00000 -0.00000 -0.00000 -3.01566 D42 -3.06226 -0.00000 -0.00000 0.00000 -0.00000 -3.06226 D43 1.13651 -0.00000 -0.00000 -0.00000 -0.00000 1.13650 D44 -0.96442 -0.00000 -0.00000 0.00000 -0.00000 -0.96442 D45 -0.95673 0.00000 -0.00000 -0.00000 -0.00000 -0.95674 D46 -3.04116 -0.00000 -0.00000 -0.00000 -0.00000 -3.04116 D47 1.14110 -0.00000 -0.00000 -0.00000 -0.00000 1.14110 D48 -3.09023 -0.00000 -0.00000 0.00000 0.00000 -3.09023 D49 0.05674 -0.00000 -0.00000 0.00000 0.00000 0.05674 D50 1.13268 0.00000 0.00000 0.00000 0.00000 1.13268 D51 -2.00353 0.00000 -0.00000 0.00000 -0.00000 -2.00353 D52 -0.97995 0.00000 -0.00000 0.00000 0.00000 -0.97995 D53 2.16702 0.00000 -0.00000 0.00000 0.00000 2.16703 D54 1.12569 0.00000 0.00000 0.00001 0.00001 1.12570 D55 -0.97618 0.00000 0.00000 0.00001 0.00001 -0.97618 D56 -3.06617 0.00000 0.00000 0.00001 0.00001 -3.06617 D57 -1.06771 -0.00000 0.00000 0.00001 0.00001 -1.06771 D58 3.11360 -0.00000 0.00000 0.00001 0.00001 3.11360 D59 1.02361 0.00000 0.00000 0.00001 0.00001 1.02361 D60 -3.11752 -0.00000 0.00000 0.00001 0.00001 -3.11752 D61 1.06379 0.00000 0.00000 0.00001 0.00001 1.06379 D62 -1.02620 0.00000 0.00000 0.00001 0.00001 -1.02620 D63 1.92717 0.00000 0.00000 0.00002 0.00002 1.92719 D64 -1.24113 0.00000 -0.00000 0.00003 0.00002 -1.24110 D65 -2.17872 0.00000 0.00000 0.00002 0.00003 -2.17870 D66 0.93617 -0.00000 -0.00000 0.00003 0.00002 0.93619 D67 -0.11113 0.00000 0.00000 0.00002 0.00003 -0.11110 D68 3.00376 0.00000 -0.00000 0.00003 0.00002 3.00378 D69 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D70 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D71 3.13621 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D74 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D75 0.00382 0.00000 -0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 -0.00000 -0.00000 0.00000 0.00000 -3.13881 D78 0.00290 -0.00000 -0.00000 0.00000 0.00000 0.00290 D79 0.00216 -0.00000 -0.00000 0.00000 0.00000 0.00216 D80 -3.13932 -0.00000 -0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 -0.00000 -0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 -0.00000 0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D85 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D86 -3.13559 -0.00000 0.00000 0.00000 0.00000 -3.13558 D87 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13901 D88 0.00169 -0.00000 0.00000 -0.00000 0.00000 0.00169 D89 -3.04738 0.00000 0.00004 -0.00000 0.00003 -3.04735 D90 0.09479 0.00000 0.00004 -0.00000 0.00003 0.09482 D91 0.09870 0.00000 0.00004 -0.00000 0.00004 0.09873 D92 -3.04232 0.00000 0.00004 -0.00000 0.00004 -3.04228 D93 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 -0.00000 -0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13818 -0.00000 -0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 -0.00000 0.00000 0.00000 0.00000 -3.13667 D102 0.01224 0.00000 0.00000 0.00000 0.00000 0.01224 D103 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 -0.00000 0.00000 -3.12993 D105 3.13753 -0.00000 -0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 -0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 -0.00000 0.00000 -0.00000 3.14009 D109 -0.00224 0.00000 -0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D111 3.13215 -0.00000 -0.00000 0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 -0.00000 0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.827017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709286 2.571362 2 9 0 -3.564331 -1.101373 1.742726 3 9 0 -7.000660 -1.092411 -1.427732 4 8 0 -0.861641 0.273323 -1.259793 5 7 0 -2.120088 2.033935 0.719858 6 7 0 1.546552 -1.026236 0.237135 7 7 0 -1.816549 2.732712 -0.393802 8 7 0 -3.499005 3.732987 0.722356 9 7 0 8.638065 0.955718 -1.671391 10 6 0 -1.551097 -0.214868 -0.139029 11 6 0 -0.886726 -1.567971 0.262911 12 6 0 -1.421547 0.801589 1.018288 13 6 0 -3.028171 -0.455074 -0.473507 14 6 0 -0.802806 -2.519059 -0.932062 15 6 0 0.476092 -1.389264 0.874510 16 6 0 -3.962144 -0.883082 0.470043 17 6 0 -3.505828 -0.255422 -1.770190 18 6 0 2.646857 -0.972238 1.061827 19 6 0 -5.298109 -1.104218 0.181648 20 6 0 -4.838137 -0.464453 -2.111026 21 6 0 -3.125328 2.640827 1.368295 22 6 0 2.399012 -1.310579 2.369015 23 6 0 -5.713734 -0.885731 -1.123062 24 6 0 3.941203 -0.567678 0.495454 25 6 0 -2.673250 3.739744 -0.348563 26 6 0 5.121317 -0.598914 1.252626 27 6 0 4.005405 -0.137000 -0.837290 28 6 0 6.329455 -0.207882 0.701073 29 6 0 5.208886 0.255671 -1.400051 30 6 0 6.380257 0.223346 -0.632135 31 6 0 7.625024 0.627073 -1.205552 32 1 0 -1.531944 -2.012259 1.027366 33 1 0 -0.362449 1.029541 1.164162 34 1 0 -1.834797 0.404886 1.945657 35 1 0 -0.143715 -2.105465 -1.696711 36 1 0 -1.792614 -2.678751 -1.367352 37 1 0 -0.405894 -3.486467 -0.613703 38 1 0 -1.052404 1.228919 -1.322066 39 1 0 -2.797170 0.066027 -2.525145 40 1 0 -5.986651 -1.434895 0.949978 41 1 0 -5.197088 -0.306517 -3.121708 42 1 0 -3.540210 2.262365 2.292243 43 1 0 3.081812 -1.342852 3.205990 44 1 0 -2.693187 4.502175 -1.115173 45 1 0 5.103095 -0.938023 2.283143 46 1 0 3.093005 -0.114405 -1.422597 47 1 0 7.237086 -0.236651 1.294419 48 1 0 5.248624 0.589002 -2.431671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740791 4.675493 0.000000 4 O 4.603977 4.267252 6.291342 0.000000 5 N 5.065637 3.600313 6.181114 2.932995 0.000000 6 N 2.560129 5.328562 8.708099 3.119140 4.800199 7 N 5.924184 4.724373 6.524997 2.776757 1.349319 8 N 7.146102 4.941302 6.337897 4.780573 2.188195 9 N 9.347200 12.836910 15.774153 9.533073 11.073322 10 C 3.855038 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094694 6.361181 2.389481 3.834542 12 C 3.663286 2.955942 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905839 14 C 3.915609 4.097601 6.379216 2.812164 5.019345 15 C 1.747907 4.142667 7.828809 3.018107 4.299111 16 C 5.222581 1.351158 3.588585 3.733996 3.458983 17 C 6.249031 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249732 9.964282 4.387584 5.646041 19 C 6.528528 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652272 21 C 5.946994 3.786421 6.064077 4.199548 1.341379 22 C 1.711330 5.999789 10.139858 5.129215 5.858990 23 C 7.487970 3.588757 1.338551 4.990482 4.983483 24 C 3.976784 7.627159 11.121976 5.182228 6.599848 25 C 7.065186 5.348264 6.575774 4.016011 2.087414 26 C 4.701655 8.713962 12.424580 6.547429 7.723579 27 C 4.970653 8.055271 11.063222 4.902551 6.682764 28 C 6.075740 9.988511 13.527977 7.469164 8.741903 29 C 6.288124 9.417428 12.283774 6.072173 7.833907 30 C 6.762371 10.309688 13.468969 7.269219 8.795566 31 C 8.187135 11.699638 14.728090 8.494208 10.032630 32 H 2.769452 2.339240 6.064691 3.302164 4.100263 33 H 3.273001 3.889418 7.435485 2.587782 2.072561 34 H 3.395224 2.302452 6.348842 3.352500 2.058586 35 H 4.378013 4.953639 6.936593 2.522885 5.184639 36 H 4.785770 3.911481 5.444617 3.097260 5.164600 37 H 3.825239 4.606208 7.062937 3.842026 5.932258 38 H 5.199051 4.597063 6.386039 0.976439 2.440789 39 H 6.456635 4.490666 4.496179 2.321715 3.855015 40 H 6.931659 2.570471 2.607491 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753846 5.450071 42 H 5.850910 3.408414 6.088304 4.873190 2.131038 43 H 2.446998 6.809601 11.099114 6.173010 6.681565 44 H 8.000532 6.350293 7.067631 4.610711 3.128576 45 H 4.433104 8.685793 12.660779 7.042573 7.965599 46 H 4.898827 7.437304 10.140936 3.976941 6.031734 47 H 6.776345 10.845244 14.520876 8.507258 9.645848 48 H 7.111679 9.897026 12.404838 6.229630 8.143579 6 7 8 9 10 6 N 0.000000 7 N 5.083130 0.000000 8 N 6.952933 2.253224 0.000000 9 N 7.606587 10.681240 12.678789 0.000000 10 C 3.224166 2.970455 4.485743 10.370025 0.000000 11 C 2.492986 4.448788 5.927499 10.041522 1.560074 12 C 3.572220 2.424718 3.605066 10.414121 1.545752 13 C 4.664689 3.411211 4.380826 11.812125 1.533402 14 C 3.019110 5.375732 7.006759 10.087157 2.549144 15 C 1.297660 4.884209 6.485522 8.865571 2.552638 16 C 5.515475 4.292292 4.646101 12.912482 2.575000 17 C 5.490906 3.698249 4.703215 12.204538 2.546233 18 C 1.376119 5.980593 7.747644 6.861637 4.431532 19 C 6.845330 5.212910 5.189190 14.208942 3.864437 20 C 6.825958 4.722363 5.238305 13.557956 3.841314 21 C 6.045935 2.196891 1.322757 12.266079 3.592384 22 C 2.313537 6.461603 7.933199 7.770891 4.805646 23 C 7.387938 5.367774 5.444552 14.479839 4.329657 24 C 2.451807 6.695899 8.596738 5.392259 5.540073 25 C 6.392522 1.322913 1.352326 11.723758 4.116077 26 C 3.740691 7.870479 9.662117 4.830556 6.826808 27 C 2.826851 6.505926 8.586354 4.832318 5.600745 28 C 4.874536 8.729446 10.589123 3.508878 7.925208 29 C 4.211455 7.516981 9.613725 3.510406 6.892674 30 C 5.067721 8.575626 10.571284 2.591161 7.958742 31 C 6.462399 9.707521 11.709294 1.162439 9.276181 32 H 3.327739 4.961397 6.080313 10.932578 2.142768 33 H 2.954637 2.728085 4.164348 9.436899 2.158644 34 H 4.049776 3.300329 3.916926 11.093570 2.193285 35 H 2.785946 5.282414 7.155234 9.300061 2.825147 36 H 4.056503 5.498391 6.956223 11.049926 2.763662 37 H 3.254029 6.380947 7.966989 10.131382 3.498595 38 H 3.777751 1.925353 4.054118 9.700610 1.932044 39 H 5.262237 3.551823 4.948276 11.501523 2.706502 40 H 7.577882 6.046854 5.739965 15.048884 4.727424 41 H 7.568124 5.301549 5.829057 13.968110 4.711478 42 H 6.396367 3.225999 2.151505 12.873542 4.000542 43 H 3.357286 7.318651 8.674084 7.742364 5.824547 44 H 7.097002 2.102349 2.148839 11.886294 4.950527 45 H 4.104014 8.277790 9.912140 5.632104 7.118156 46 H 2.444925 5.767860 7.928294 5.652853 4.819266 47 H 5.841530 9.676544 11.460756 3.490059 8.904348 48 H 4.841163 7.659313 9.815984 3.492966 7.220708 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900437 3.069618 0.000000 15 C 1.504414 2.901989 3.869072 2.485099 0.000000 16 C 3.157558 3.097308 1.394914 3.824099 4.485281 17 C 3.565947 3.638283 1.396210 3.623926 4.912812 18 C 3.671426 4.438498 5.901749 4.274158 2.218382 19 C 4.436437 4.399977 2.450150 4.842507 5.822603 20 C 4.739934 4.802973 2.440806 4.679237 6.165203 21 C 4.893587 2.531436 3.603648 6.108206 5.427309 22 C 3.911266 4.569726 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178944 6.523633 24 C 4.935946 5.559437 7.037311 5.324595 3.581297 25 C 5.633596 3.473874 4.211660 6.558327 6.141741 26 C 6.165646 6.695177 8.331529 6.599625 4.727128 27 C 5.214505 5.811706 7.050156 5.366757 4.117581 28 C 7.356296 7.822895 9.434294 7.673188 5.973910 29 C 6.576291 7.078774 8.319420 6.637665 5.502616 30 C 7.537836 7.995400 9.434190 7.694618 6.303147 31 C 8.912042 9.317531 10.733010 9.000071 7.713593 32 H 1.094573 2.816027 2.629855 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144952 2.576367 34 H 2.760913 1.090029 2.831260 4.230334 3.115532 35 H 2.163581 4.177923 3.541201 1.090941 2.740124 36 H 2.170765 4.235768 2.696349 1.093023 3.440312 37 H 2.163395 4.699188 4.010653 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743812 39 H 3.754064 3.871602 2.129349 3.632915 4.938599 40 H 5.147719 5.083965 3.426217 5.620475 6.463345 41 H 5.623712 5.711582 3.426257 5.385129 7.023323 42 H 5.082385 2.871508 3.911014 6.383693 5.610262 43 H 4.945876 5.446550 7.187401 5.796309 3.496818 44 H 6.481441 4.456799 5.009817 7.273568 6.979413 45 H 6.352648 6.870012 8.599410 6.907741 4.857677 46 H 4.559829 5.213266 6.203678 4.604382 3.708126 47 H 8.296550 8.725028 10.418674 8.649073 6.871381 48 H 7.039589 7.512563 8.569121 6.966253 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810997 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731629 4.287555 6.816617 4.489374 4.968114 22 C 6.652305 7.287902 1.372822 8.004551 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909679 7.790310 1.469619 9.260197 9.158668 25 C 4.868458 4.321523 7.245378 5.534888 5.046612 26 C 9.121538 9.147843 2.509727 10.486504 10.512990 27 C 8.108489 7.569871 2.479903 9.408991 8.940798 28 C 10.316311 10.141114 3.778348 11.673622 11.519064 29 C 9.428776 8.737532 3.759335 10.712051 10.097859 30 C 10.459649 9.962885 4.270505 11.781719 11.336338 31 C 11.804688 11.180049 5.699207 13.112173 12.543592 32 H 2.737064 3.848248 4.306415 3.965321 4.814158 33 H 4.134940 4.488026 3.615731 5.466168 5.743749 34 H 2.891696 4.127453 4.771043 4.169371 5.121765 35 H 4.557351 3.838211 4.084241 5.576604 4.990208 36 H 3.362634 2.994980 5.340599 4.143314 3.838147 37 H 4.538616 4.624577 4.295118 5.499224 5.569500 38 H 4.017312 2.902305 4.920627 5.072544 4.221581 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646619 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659546 4.779517 7.089173 4.344963 5.339375 43 H 7.570608 8.327177 2.219003 8.912164 9.579553 44 H 5.755358 4.870745 7.951389 6.316566 5.500902 45 H 9.244940 9.539865 2.743336 10.612679 10.879388 46 H 7.344935 6.609486 2.665949 8.600240 7.968656 47 H 11.248121 11.171499 4.654610 12.614359 12.548305 48 H 9.768584 8.819923 4.627223 10.996818 10.146691 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034215 8.842610 0.000000 24 C 7.809752 2.537811 9.794824 0.000000 25 C 2.087964 7.656294 5.589223 7.938340 0.000000 26 C 8.860951 3.027166 11.096148 1.402481 9.063279 27 C 7.964187 3.773351 9.752124 1.402074 7.737728 28 C 9.897133 4.409801 12.199400 2.423938 9.886060 29 C 9.100101 4.955238 10.985589 2.424430 8.681732 30 C 10.010099 5.216334 12.154657 2.801100 9.716556 31 C 11.236101 6.621421 13.424525 4.229821 10.792479 32 H 4.930143 4.212457 4.835367 5.685516 6.023396 33 H 3.204904 3.814905 6.126656 4.638934 3.869540 34 H 2.645420 4.587722 5.111642 6.034166 4.133731 35 H 6.388393 4.860806 5.730789 4.884356 6.510186 36 H 6.128442 5.779452 4.318539 6.387749 6.558242 37 H 6.990520 4.636658 5.932659 5.352271 7.578215 38 H 3.678117 5.655564 5.122436 5.609568 3.143103 39 H 4.679333 7.269674 3.373134 7.411563 4.271892 40 H 4.997366 8.505791 2.161842 9.976019 6.280265 41 H 5.756662 9.426395 2.144062 9.831604 5.516550 42 H 1.081221 6.931535 5.128257 8.198118 3.147717 43 H 7.601013 1.080641 9.813831 2.947279 8.460991 44 H 3.133525 8.476919 6.176836 8.503685 1.081383 45 H 9.019538 2.730977 11.340581 2.164020 9.448753 46 H 7.351737 4.035935 8.845525 2.145650 7.018384 47 H 10.754764 5.070999 13.190499 3.407457 10.803975 48 H 9.421932 5.897057 11.138249 3.408125 8.776252 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136430 8.072412 7.514962 8.387777 33 H 5.721135 4.944166 6.821089 6.181735 7.024296 34 H 7.062254 6.492026 8.281273 7.799327 8.611916 35 H 6.220036 4.672114 7.159058 5.857756 7.008487 36 H 7.680654 6.352833 8.737939 7.591634 8.703938 37 H 6.509317 5.543327 7.605437 6.793210 7.734009 38 H 6.934323 5.261385 7.787768 6.336959 7.532040 39 H 8.798644 7.011783 9.683944 8.086948 9.371948 40 H 11.143492 10.233281 12.379579 11.563767 12.577491 41 H 11.211145 9.483311 12.144323 10.562408 11.853846 42 H 9.180946 8.513943 10.297778 9.706005 10.541597 43 H 2.920386 4.319168 4.255578 5.319335 5.297539 44 H 9.627774 8.152931 10.338832 8.975339 10.043360 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158092 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341299 3.261744 0.000000 34 H 9.973350 2.603377 1.780094 0.000000 35 H 8.249928 3.058834 4.249789 4.735871 0.000000 36 H 9.982313 2.499367 4.712257 4.526216 1.776515 37 H 9.042519 2.476769 4.853557 4.871829 1.774490 38 H 8.699055 4.031752 2.587880 3.459652 3.476232 39 H 10.520372 4.305857 4.524070 4.585745 3.527393 40 H 13.934695 4.492633 6.144181 4.649093 6.449383 41 H 12.998070 5.792897 6.597535 6.122850 5.550082 42 H 11.814026 4.889320 3.590346 2.545345 6.820987 43 H 6.631974 5.145994 4.654057 5.368061 5.917946 44 H 11.022253 6.955343 4.763076 5.185874 7.106257 45 H 4.580463 6.837742 5.915708 7.074720 6.688137 46 H 4.597401 5.567254 4.465434 5.991497 3.809962 47 H 2.673269 8.950977 7.705397 9.117826 8.180192 48 H 2.674341 8.044104 6.678940 8.328851 6.072696 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977417 4.811925 0.000000 39 H 3.143791 4.689566 2.417421 0.000000 40 H 4.950469 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772283 2.500857 4.298288 42 H 6.392288 7.163625 4.507818 5.346329 4.632113 43 H 6.816165 5.599038 6.648988 8.330262 9.345325 44 H 7.241569 8.324757 3.667311 4.655989 7.096517 45 H 7.994189 6.725715 7.455424 9.302792 11.180639 46 H 5.517988 4.926196 4.358789 5.995192 9.476970 47 H 9.725449 8.521583 8.815301 10.740901 13.282381 48 H 7.835178 7.203335 6.429904 8.063314 11.906432 41 42 43 44 45 41 H 0.000000 42 H 6.217336 0.000000 43 H 10.471578 7.594978 0.000000 44 H 5.780936 4.164695 9.283717 0.000000 45 H 11.649249 9.216794 2.258565 10.095856 0.000000 46 H 8.464604 7.965463 4.788843 7.408598 4.295500 47 H 13.195292 11.108143 4.705750 11.263788 2.454264 48 H 10.506712 10.117268 6.341164 8.950891 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7323400968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3448 3150. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000493 -0.000002427 -0.000001304 2 9 0.000000301 -0.000001796 -0.000000211 3 9 -0.000000217 0.000000967 0.000000206 4 8 -0.000000177 0.000001026 0.000000436 5 7 -0.000000047 -0.000000667 0.000002363 6 7 0.000000337 -0.000000230 -0.000001059 7 7 -0.000000202 0.000000224 0.000002879 8 7 -0.000000179 -0.000000930 0.000004148 9 7 -0.000000273 0.000001865 -0.000000493 10 6 -0.000000072 0.000000093 0.000000175 11 6 -0.000000020 -0.000000381 -0.000001361 12 6 0.000000164 -0.000001037 0.000001031 13 6 -0.000000057 0.000000239 0.000000187 14 6 -0.000000091 0.000000814 -0.000002092 15 6 0.000000373 -0.000000586 -0.000001318 16 6 0.000000123 -0.000000535 -0.000000219 17 6 -0.000000261 0.000001443 0.000000426 18 6 0.000000087 -0.000000883 -0.000001294 19 6 -0.000000015 -0.000000426 -0.000000125 20 6 -0.000000342 0.000001703 0.000000430 21 6 0.000000164 -0.000001386 0.000002885 22 6 0.000000425 -0.000001974 -0.000001644 23 6 -0.000000065 0.000000763 0.000000405 24 6 0.000000089 -0.000000334 -0.000001005 25 6 -0.000000059 0.000000224 0.000003886 26 6 0.000000201 -0.000000897 -0.000001346 27 6 -0.000000133 0.000000900 -0.000000738 28 6 0.000000046 -0.000000365 -0.000001241 29 6 -0.000000142 0.000001440 -0.000000476 30 6 0.000000054 0.000000885 -0.000000848 31 6 -0.000000528 0.000001294 -0.000000507 32 1 0.000000293 -0.000001053 -0.000001437 33 1 0.000000188 -0.000001090 0.000001079 34 1 0.000000300 -0.000001834 0.000000770 35 1 -0.000000183 0.000001519 -0.000001806 36 1 -0.000000100 0.000001151 -0.000002027 37 1 0.000000056 0.000000515 -0.000003016 38 1 -0.000000294 0.000001156 0.000001363 39 1 -0.000000413 0.000002172 0.000000585 40 1 0.000000258 -0.000001134 -0.000000205 41 1 -0.000000504 0.000002603 0.000000640 42 1 0.000000297 -0.000002184 0.000002646 43 1 0.000000551 -0.000002795 -0.000001676 44 1 -0.000000408 0.000000921 0.000004610 45 1 0.000000424 -0.000001848 -0.000001593 46 1 -0.000000187 0.000001386 -0.000000549 47 1 0.000000205 -0.000000882 -0.000001278 48 1 -0.000000460 0.000002374 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004610 RMS 0.000001254 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 0.000000060 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= 9.91D-11 DEPred=-1.83D-11 R=-5.43D+00 Trust test=-5.43D+00 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00031 0.00155 0.00314 0.00375 0.00549 Eigenvalues --- 0.00587 0.00969 0.01231 0.01508 0.01627 Eigenvalues --- 0.01829 0.01948 0.01994 0.02074 0.02084 Eigenvalues --- 0.02137 0.02146 0.02166 0.02177 0.02197 Eigenvalues --- 0.02199 0.02210 0.02212 0.02240 0.02253 Eigenvalues --- 0.02267 0.02278 0.02302 0.02319 0.02484 Eigenvalues --- 0.02519 0.02593 0.02879 0.02934 0.03878 Eigenvalues --- 0.04919 0.04972 0.05516 0.05623 0.05682 Eigenvalues --- 0.05748 0.05864 0.06430 0.06624 0.06856 Eigenvalues --- 0.07552 0.08204 0.08540 0.09389 0.12434 Eigenvalues --- 0.14523 0.14820 0.15909 0.15984 0.16001 Eigenvalues --- 0.16004 0.16006 0.16007 0.16018 0.16036 Eigenvalues --- 0.16070 0.16131 0.16150 0.17003 0.17364 Eigenvalues --- 0.17679 0.18986 0.20258 0.21965 0.22408 Eigenvalues --- 0.22792 0.23249 0.23515 0.24009 0.24205 Eigenvalues --- 0.24551 0.24744 0.24957 0.25021 0.25132 Eigenvalues --- 0.25702 0.25779 0.25867 0.26511 0.27449 Eigenvalues --- 0.28679 0.29240 0.29931 0.30837 0.32140 Eigenvalues --- 0.32571 0.33262 0.34392 0.34461 0.34474 Eigenvalues --- 0.34585 0.34794 0.34995 0.35191 0.35402 Eigenvalues --- 0.35421 0.35455 0.35490 0.35514 0.35572 Eigenvalues --- 0.35662 0.35707 0.35861 0.36038 0.36244 Eigenvalues --- 0.37290 0.41657 0.42492 0.42720 0.43031 Eigenvalues --- 0.43176 0.45050 0.45780 0.46185 0.46455 Eigenvalues --- 0.46787 0.47648 0.47787 0.47917 0.48180 Eigenvalues --- 0.48907 0.49756 0.50679 0.51081 0.53386 Eigenvalues --- 0.53657 0.54996 0.56726 0.57572 0.61900 Eigenvalues --- 0.66087 0.67768 1.27003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-7.03542978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37404 0.62596 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 0.00000 2.53484 R10 2.45222 0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 0.00000 2.55552 R15 2.19669 0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 0.00000 -0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63845 0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 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 2.04211 -0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 -0.00000 0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 -0.00000 0.00000 -0.00000 0.00000 1.94539 A26 1.90676 0.00000 -0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 -0.00000 0.00000 2.14776 A28 2.10566 -0.00000 -0.00000 0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 -0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 0.00000 -0.00000 0.00000 0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 0.00000 -0.00000 1.89684 A35 1.89180 0.00000 -0.00000 0.00000 -0.00000 1.89180 A36 1.98246 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.633385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709245 2.571370 2 9 0 -3.564338 -1.101392 1.742717 3 9 0 -7.000649 -1.092427 -1.427760 4 8 0 -0.861640 0.273347 -1.259776 5 7 0 -2.120112 2.033936 0.719878 6 7 0 1.546558 -1.026230 0.237134 7 7 0 -1.816568 2.732725 -0.393772 8 7 0 -3.499046 3.732975 0.722375 9 7 0 8.638084 0.955657 -1.671414 10 6 0 -1.551099 -0.214857 -0.139019 11 6 0 -0.886720 -1.567958 0.262913 12 6 0 -1.421564 0.801593 1.018305 13 6 0 -3.028169 -0.455071 -0.473508 14 6 0 -0.802796 -2.519040 -0.932064 15 6 0 0.476096 -1.389246 0.874512 16 6 0 -3.962145 -0.883092 0.470034 17 6 0 -3.505821 -0.255410 -1.770191 18 6 0 2.646862 -0.972222 1.061827 19 6 0 -5.298107 -1.104236 0.181629 20 6 0 -4.838127 -0.464448 -2.111036 21 6 0 -3.125365 2.640813 1.368309 22 6 0 2.399015 -1.310544 2.369019 23 6 0 -5.713726 -0.885740 -1.123081 24 6 0 3.941211 -0.567678 0.495449 25 6 0 -2.673279 3.739749 -0.348534 26 6 0 5.121321 -0.598893 1.252628 27 6 0 4.005419 -0.137035 -0.837306 28 6 0 6.329462 -0.207878 0.701070 29 6 0 5.208904 0.255621 -1.400071 30 6 0 6.380271 0.223315 -0.632150 31 6 0 7.625041 0.627025 -1.205571 32 1 0 -1.531935 -2.012254 1.027367 33 1 0 -0.362468 1.029553 1.164187 34 1 0 -1.834816 0.404882 1.945670 35 1 0 -0.143710 -2.105436 -1.696714 36 1 0 -1.792603 -2.678738 -1.367352 37 1 0 -0.405874 -3.486446 -0.613712 38 1 0 -1.052409 1.228942 -1.322044 39 1 0 -2.797160 0.066049 -2.525140 40 1 0 -5.986651 -1.434924 0.949953 41 1 0 -5.197073 -0.306505 -3.121720 42 1 0 -3.540254 2.262339 2.292249 43 1 0 3.081814 -1.342808 3.205995 44 1 0 -2.693215 4.502186 -1.115138 45 1 0 5.103095 -0.937975 2.283154 46 1 0 3.093022 -0.114454 -1.422617 47 1 0 7.237090 -0.236632 1.294421 48 1 0 5.248646 0.588924 -2.431701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740795 4.675493 0.000000 4 O 4.603963 4.267253 6.291342 0.000000 5 N 5.065617 3.600316 6.181112 2.932995 0.000000 6 N 2.560129 5.328573 8.708100 3.119144 4.800222 7 N 5.924161 4.724377 6.524999 2.776759 1.349319 8 N 7.146083 4.941301 6.337887 4.780571 2.188195 9 N 9.347200 12.836932 15.774155 9.533087 11.073379 10 C 3.855028 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361182 2.389480 3.834543 12 C 3.663268 2.955944 6.379400 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417159 2.905838 14 C 3.915619 4.097596 6.379210 2.812166 5.019345 15 C 1.747908 4.142674 7.828811 3.018102 4.299114 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249027 3.613811 3.609941 2.744413 3.655372 18 C 2.535927 6.249744 9.964284 4.387581 5.646057 19 C 6.528532 2.333015 2.342845 4.863911 4.498610 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946977 3.786420 6.064067 4.199546 1.341379 22 C 1.711330 5.999798 10.139861 5.129204 5.858986 23 C 7.487972 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627175 11.121978 5.182231 6.599879 25 C 7.065164 5.348267 6.575773 4.016011 2.087414 26 C 4.701655 8.713975 12.424581 6.547427 7.723598 27 C 4.970654 8.055292 11.063225 4.902567 6.682819 28 C 6.075740 9.988527 13.527978 7.469166 8.741932 29 C 6.288125 9.417450 12.283777 6.072190 7.833968 30 C 6.762371 10.309708 13.468971 7.269229 8.795615 31 C 8.187135 11.699659 14.728092 8.494220 10.032684 32 H 2.769454 2.339243 6.064698 3.302164 4.100263 33 H 3.272976 3.889420 7.435484 2.587782 2.072560 34 H 3.395210 2.302455 6.348842 3.352500 2.058586 35 H 4.378024 4.953633 6.936579 2.522884 5.184639 36 H 4.785778 3.911469 5.444609 3.097268 5.164600 37 H 3.825257 4.606206 7.062935 3.842026 5.932259 38 H 5.199032 4.597065 6.386039 0.976439 2.440789 39 H 6.456628 4.490666 4.496179 2.321715 3.855012 40 H 6.931665 2.570470 2.607492 5.836679 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450067 42 H 5.850898 3.408409 6.088289 4.873187 2.131038 43 H 2.446998 6.809611 11.099118 6.172997 6.681557 44 H 8.000510 6.350297 7.067631 4.610712 3.128576 45 H 4.433103 8.685803 12.660780 7.042564 7.965601 46 H 4.898829 7.437327 10.140939 3.976966 6.031802 47 H 6.776344 10.845258 14.520877 8.507257 9.645870 48 H 7.111680 9.897051 12.404840 6.229654 8.143654 6 7 8 9 10 6 N 0.000000 7 N 5.083149 0.000000 8 N 6.952957 2.253224 0.000000 9 N 7.606587 10.681296 12.678866 0.000000 10 C 3.224174 2.970457 4.485741 10.370043 0.000000 11 C 2.492986 4.448790 5.927499 10.041521 1.560074 12 C 3.572242 2.424718 3.605066 10.414165 1.545752 13 C 4.664694 3.411214 4.380820 11.812138 1.533402 14 C 3.019101 5.375735 7.006755 10.087138 2.549144 15 C 1.297660 4.884209 6.485526 8.865571 2.552637 16 C 5.515482 4.292295 4.646096 12.912496 2.575000 17 C 5.490907 3.698251 4.703206 12.204543 2.546233 18 C 1.376119 5.980603 7.747664 6.861637 4.431536 19 C 6.845335 5.212914 5.189184 14.208953 3.864437 20 C 6.825958 4.722365 5.238293 13.557957 3.841314 21 C 6.045960 2.196891 1.322757 12.266149 3.592381 22 C 2.313537 6.461592 7.933198 7.770891 4.805641 23 C 7.387940 5.367777 5.444543 14.479843 4.329656 24 C 2.451807 6.695923 8.596775 5.392259 5.540082 25 C 6.392542 1.322913 1.352326 11.723827 4.116078 26 C 3.740692 7.870490 9.662142 4.830555 6.826812 27 C 2.826851 6.505980 8.586418 4.832317 5.600764 28 C 4.874536 8.729469 10.589162 3.508878 7.925216 29 C 4.211455 7.517043 9.613801 3.510406 6.892695 30 C 5.067721 8.575671 10.571346 2.591161 7.958757 31 C 6.462399 9.707573 11.709365 1.162439 9.276198 32 H 3.327737 4.961399 6.080312 10.932575 2.142769 33 H 2.954666 2.728083 4.164350 9.436950 2.158644 34 H 4.049799 3.300329 3.916926 11.093614 2.193285 35 H 2.785940 5.282415 7.155229 9.300044 2.825145 36 H 4.056496 5.498396 6.956217 11.049910 2.763663 37 H 3.254012 6.380949 7.966987 10.131346 3.498595 38 H 3.777759 1.925355 4.054117 9.700639 1.932045 39 H 5.262236 3.551824 4.948267 11.501524 2.706502 40 H 7.577888 6.046857 5.739960 15.048897 4.727424 41 H 7.568122 5.301550 5.829045 13.968107 4.711478 42 H 6.396393 3.225999 2.151504 12.873615 4.000538 43 H 3.357286 7.318636 8.674079 7.742364 5.824541 44 H 7.097020 2.102349 2.148838 11.886364 4.950528 45 H 4.104015 8.277784 9.912145 5.632104 7.118155 46 H 2.444925 5.767931 7.928371 5.652853 4.819292 47 H 5.841530 9.676559 11.460787 3.490059 8.904353 48 H 4.841162 7.659392 9.816077 3.492966 7.220734 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824093 4.485285 17 C 3.565948 3.638282 1.396210 3.623923 4.912811 18 C 3.671426 4.438514 5.901753 4.274153 2.218382 19 C 4.436438 4.399977 2.450151 4.842500 5.822606 20 C 4.739935 4.802972 2.440806 4.679233 6.165202 21 C 4.893586 2.531437 3.603642 6.108201 5.427314 22 C 3.911266 4.569724 6.185962 4.754914 2.436670 23 C 5.068174 5.084810 2.796361 5.178938 6.523634 24 C 4.935945 5.559464 7.037317 5.324585 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165645 6.695193 8.331532 6.599621 4.727128 27 C 5.214504 5.811752 7.050168 5.366736 4.117581 28 C 7.356295 7.822919 9.434299 7.673180 5.973910 29 C 6.576290 7.078822 8.319434 6.637643 5.502616 30 C 7.537835 7.995438 9.434200 7.694602 6.303147 31 C 8.912041 9.317572 10.733021 9.000054 7.713592 32 H 1.094573 2.816026 2.629860 2.151243 2.108007 33 H 2.798964 1.093128 3.462963 4.144956 2.576371 34 H 2.760916 1.090029 2.831260 4.230335 3.115540 35 H 2.163581 4.177924 3.541192 1.090941 2.740126 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743808 39 H 3.754065 3.871601 2.129349 3.632914 4.938596 40 H 5.147719 5.083965 3.426217 5.620467 6.463349 41 H 5.623713 5.711581 3.426257 5.385125 7.023322 42 H 5.082384 2.871509 3.911005 6.383687 5.610269 43 H 4.945876 5.446545 7.187400 5.796313 3.496817 44 H 6.481443 4.456799 5.009818 7.273569 6.979413 45 H 6.352648 6.870015 8.599409 6.907745 4.857678 46 H 4.559829 5.213322 6.203694 4.604354 3.708126 47 H 8.296549 8.725046 10.418678 8.649068 6.871381 48 H 7.039588 7.512620 8.569138 6.966226 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636049 6.810995 0.000000 19 C 1.384513 2.782517 7.994668 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731623 4.287545 6.816639 4.489366 4.968103 22 C 6.652309 7.287898 1.372822 8.004557 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909689 7.790310 1.469619 9.260204 9.158668 25 C 4.868459 4.321520 7.245391 5.534888 5.046608 26 C 9.121545 9.147841 2.509727 10.486510 10.512988 27 C 8.108503 7.569876 2.479904 9.409002 8.940799 28 C 10.316321 10.141113 3.778347 11.673630 11.519063 29 C 9.428791 8.737538 3.759335 10.712062 10.097861 30 C 10.459662 9.962888 4.270505 11.781729 11.336339 31 C 11.804702 11.180053 5.699206 13.112183 12.543593 32 H 2.737069 3.848254 4.306414 3.965327 4.814164 33 H 4.134940 4.488025 3.615750 5.466169 5.743748 34 H 2.891697 4.127453 4.771062 4.169372 5.121765 35 H 4.557342 3.838201 4.084240 5.576593 4.990196 36 H 3.362624 2.994981 5.340596 4.143303 3.838145 37 H 4.538614 4.624577 4.295107 5.499222 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601646 3.866640 2.149059 40 H 2.152548 3.865870 8.646627 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399809 1.084098 42 H 3.659536 4.779506 7.089198 4.344950 5.339360 43 H 7.570613 8.327172 2.219003 8.912170 9.579551 44 H 5.755360 4.870744 7.951399 6.316568 5.500901 45 H 9.244944 9.539860 2.743336 10.612684 10.879385 46 H 7.344952 6.609494 2.665950 8.600252 7.968660 47 H 11.248129 11.171497 4.654609 12.614365 12.548303 48 H 9.768601 8.819931 4.627223 10.996831 10.146694 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034205 8.842613 0.000000 24 C 7.809789 2.537811 9.794826 0.000000 25 C 2.087964 7.656286 5.589221 7.938370 0.000000 26 C 8.860977 3.027165 11.096149 1.402481 9.063296 27 C 7.964249 3.773351 9.752129 1.402074 7.737788 28 C 9.897172 4.409801 12.199402 2.423938 9.886090 29 C 9.100171 4.955239 10.985594 2.424430 8.681802 30 C 10.010158 5.216334 12.154661 2.801100 9.716611 31 C 11.236166 6.621421 13.424529 4.229821 10.792542 32 H 4.930141 4.212458 4.835374 5.685514 6.023397 33 H 3.204906 3.814900 6.126655 4.638967 3.869540 34 H 2.645420 4.587727 5.111642 6.034195 4.133730 35 H 6.388389 4.860812 5.730776 4.884348 6.510184 36 H 6.128435 5.779454 4.318531 6.387741 6.558243 37 H 6.990518 4.636662 5.932658 5.352251 7.578215 38 H 3.678115 5.655552 5.122436 5.609578 3.143103 39 H 4.679324 7.269666 3.373134 7.411560 4.271888 40 H 4.997360 8.505799 2.161842 9.976028 6.280266 41 H 5.756650 9.426392 2.144062 9.831600 5.516545 42 H 1.081221 6.931544 5.128242 8.198159 3.147717 43 H 7.601012 1.080641 9.813834 2.947279 8.460978 44 H 3.133524 8.476909 6.176836 8.503712 1.081383 45 H 9.019546 2.730976 11.340582 2.164020 9.448750 46 H 7.351810 4.035937 8.845532 2.145650 7.018459 47 H 10.754796 5.070998 13.190501 3.407457 10.803996 48 H 9.422016 5.897058 11.138255 3.408125 8.776342 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136428 8.072410 7.514960 8.387775 33 H 5.721154 4.944223 6.821118 6.181794 7.024342 34 H 7.062274 6.492070 8.281301 7.799375 8.611956 35 H 6.220035 4.672094 7.159053 5.857735 7.008474 36 H 7.680651 6.352816 8.737932 7.591616 8.703925 37 H 6.509306 5.543289 7.605419 6.793169 7.733979 38 H 6.934325 5.261415 7.787776 6.336993 7.532063 39 H 8.798638 7.011784 9.683940 8.086951 9.371947 40 H 11.143500 10.233292 12.379589 11.563779 12.577502 41 H 11.211140 9.483308 12.144318 10.562406 11.853842 42 H 9.180977 8.514006 10.297821 9.706076 10.541658 43 H 2.920384 4.319169 4.255577 5.319336 5.297539 44 H 9.627788 8.152991 10.338859 8.975410 10.043414 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341348 3.261742 0.000000 34 H 9.973393 2.603376 1.780094 0.000000 35 H 8.249912 3.058834 4.249795 4.735873 0.000000 36 H 9.982298 2.499365 4.712260 4.526213 1.776515 37 H 9.042485 2.476771 4.853560 4.871832 1.774489 38 H 8.699081 4.031753 2.587879 3.459652 3.476231 39 H 10.520373 4.305862 4.524069 4.585745 3.527384 40 H 13.934707 4.492638 6.144181 4.649093 6.449371 41 H 12.998066 5.792904 6.597534 6.122849 5.550070 42 H 11.814094 4.889317 3.590349 2.545345 6.820982 43 H 6.631974 5.145995 4.654047 5.368062 5.917952 44 H 11.022316 6.955345 4.763075 5.185874 7.106255 45 H 4.580463 6.837741 5.915711 7.074727 6.688144 46 H 4.597401 5.567253 4.465504 5.991549 3.809931 47 H 2.673270 8.950975 7.705419 9.117848 8.180191 48 H 2.674341 8.044101 6.679009 8.328906 6.072667 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977424 4.811925 0.000000 39 H 3.143798 4.689567 2.417420 0.000000 40 H 4.950456 6.148078 6.050198 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392277 7.163622 4.507815 5.346318 4.632102 43 H 6.816169 5.599045 6.648973 8.330254 9.345334 44 H 7.241573 8.324758 3.667312 4.655987 7.096519 45 H 7.994192 6.725717 7.455415 9.302784 11.180646 46 H 5.517966 4.926148 4.358833 5.995197 9.476982 47 H 9.725445 8.521570 8.815304 10.740896 13.282390 48 H 7.835155 7.203285 6.429950 8.063320 11.906445 41 42 43 44 45 41 H 0.000000 42 H 6.217320 0.000000 43 H 10.471574 7.594985 0.000000 44 H 5.780933 4.164694 9.283701 0.000000 45 H 11.649244 9.216809 2.258562 10.095850 0.000000 46 H 8.464604 7.965534 4.788845 7.408674 4.295500 47 H 13.195287 11.108180 4.705748 11.263806 2.454264 48 H 10.506711 10.117351 6.341165 8.950984 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758246 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7316088061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1314 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2839 2643. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000501 -0.000002295 -0.000001760 2 9 0.000000367 -0.000001712 -0.000000392 3 9 -0.000000161 0.000000997 0.000000278 4 8 -0.000000226 0.000001127 0.000000486 5 7 0.000000069 -0.000000777 0.000002174 6 7 -0.000000037 -0.000000103 -0.000001112 7 7 -0.000000191 0.000000281 0.000002804 8 7 -0.000000009 -0.000000767 0.000003967 9 7 -0.000000269 0.000001877 -0.000000508 10 6 0.000000022 0.000000033 0.000000105 11 6 0.000000162 -0.000000222 -0.000001114 12 6 0.000000108 -0.000000971 0.000001041 13 6 -0.000000039 0.000000309 0.000000161 14 6 -0.000000015 0.000000777 -0.000002065 15 6 0.000000110 -0.000000921 -0.000001219 16 6 0.000000096 -0.000000670 0.000000059 17 6 -0.000000330 0.000001446 0.000000391 18 6 0.000000282 -0.000000902 -0.000001225 19 6 0.000000117 -0.000000388 -0.000000001 20 6 -0.000000329 0.000001680 0.000000485 21 6 0.000000103 -0.000001392 0.000003105 22 6 0.000000470 -0.000002067 -0.000001426 23 6 -0.000000199 0.000000764 0.000000085 24 6 0.000000109 -0.000000287 -0.000001122 25 6 -0.000000219 0.000000143 0.000003945 26 6 0.000000265 -0.000000952 -0.000001273 27 6 -0.000000124 0.000000913 -0.000000715 28 6 0.000000179 -0.000000356 -0.000001209 29 6 -0.000000198 0.000001474 -0.000000532 30 6 -0.000000099 0.000000824 -0.000000789 31 6 -0.000000323 0.000001367 -0.000000547 32 1 0.000000218 -0.000000989 -0.000001507 33 1 0.000000130 -0.000001089 0.000001068 34 1 0.000000296 -0.000001883 0.000000756 35 1 -0.000000202 0.000001511 -0.000001794 36 1 -0.000000129 0.000001147 -0.000002061 37 1 0.000000035 0.000000525 -0.000003002 38 1 -0.000000256 0.000001121 0.000001376 39 1 -0.000000425 0.000002140 0.000000616 40 1 0.000000191 -0.000001126 -0.000000241 41 1 -0.000000497 0.000002585 0.000000683 42 1 0.000000266 -0.000002277 0.000002773 43 1 0.000000603 -0.000002789 -0.000001628 44 1 -0.000000357 0.000000853 0.000004599 45 1 0.000000405 -0.000001880 -0.000001619 46 1 -0.000000253 0.000001402 -0.000000521 47 1 0.000000209 -0.000000891 -0.000001347 48 1 -0.000000430 0.000002410 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004599 RMS 0.000001254 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 0.000000031 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 103 DE= -8.69D-11 DEPred=-2.63D-11 R= 3.30D+00 Trust test= 3.30D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00079 0.00203 0.00290 0.00305 0.00445 Eigenvalues --- 0.00563 0.00960 0.01197 0.01468 0.01622 Eigenvalues --- 0.01813 0.01881 0.01962 0.02072 0.02085 Eigenvalues --- 0.02132 0.02139 0.02153 0.02175 0.02195 Eigenvalues --- 0.02198 0.02210 0.02212 0.02239 0.02249 Eigenvalues --- 0.02268 0.02278 0.02293 0.02299 0.02452 Eigenvalues --- 0.02517 0.02602 0.02865 0.02956 0.03805 Eigenvalues --- 0.04631 0.04927 0.05493 0.05607 0.05676 Eigenvalues --- 0.05733 0.05817 0.06293 0.06549 0.06755 Eigenvalues --- 0.07108 0.07994 0.08452 0.09321 0.11577 Eigenvalues --- 0.13353 0.14484 0.15887 0.15949 0.15987 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16026 Eigenvalues --- 0.16045 0.16079 0.16120 0.16872 0.17355 Eigenvalues --- 0.17610 0.18878 0.19830 0.21944 0.22390 Eigenvalues --- 0.22735 0.23189 0.23500 0.23760 0.24158 Eigenvalues --- 0.24499 0.24730 0.24930 0.25008 0.25067 Eigenvalues --- 0.25357 0.25784 0.25852 0.26499 0.27395 Eigenvalues --- 0.28578 0.29274 0.29901 0.30723 0.31916 Eigenvalues --- 0.32398 0.33089 0.34359 0.34389 0.34467 Eigenvalues --- 0.34526 0.34776 0.34859 0.34995 0.35225 Eigenvalues --- 0.35406 0.35425 0.35463 0.35516 0.35576 Eigenvalues --- 0.35639 0.35705 0.35886 0.36037 0.36277 Eigenvalues --- 0.36934 0.41432 0.42301 0.42445 0.42807 Eigenvalues --- 0.43019 0.44771 0.44972 0.45816 0.46458 Eigenvalues --- 0.46691 0.47016 0.47574 0.47717 0.47938 Eigenvalues --- 0.48855 0.49009 0.50414 0.51101 0.52696 Eigenvalues --- 0.53652 0.54612 0.56348 0.57681 0.61431 Eigenvalues --- 0.66066 0.67656 1.26137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.59441259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73383 0.26617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 -0.00000 -0.00000 2.49994 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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 0.000015 0.000004 NO Predicted change in Energy=-5.315718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709273 2.571363 2 9 0 -3.564333 -1.101382 1.742721 3 9 0 -7.000656 -1.092415 -1.427742 4 8 0 -0.861641 0.273333 -1.259787 5 7 0 -2.120096 2.033935 0.719868 6 7 0 1.546555 -1.026234 0.237133 7 7 0 -1.816556 2.732717 -0.393788 8 7 0 -3.499020 3.732981 0.722368 9 7 0 8.638072 0.955694 -1.671399 10 6 0 -1.551098 -0.214864 -0.139026 11 6 0 -0.886724 -1.567966 0.262909 12 6 0 -1.421553 0.801589 1.018295 13 6 0 -3.028170 -0.455073 -0.473508 14 6 0 -0.802803 -2.519051 -0.932066 15 6 0 0.476094 -1.389258 0.874509 16 6 0 -3.962144 -0.883086 0.470039 17 6 0 -3.505826 -0.255415 -1.770190 18 6 0 2.646859 -0.972232 1.061826 19 6 0 -5.298108 -1.104225 0.181641 20 6 0 -4.838134 -0.464449 -2.111029 21 6 0 -3.125341 2.640820 1.368304 22 6 0 2.399013 -1.310566 2.369015 23 6 0 -5.713732 -0.885733 -1.123069 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673261 3.739746 -0.348548 26 6 0 5.121316 -0.598894 1.252630 27 6 0 4.005413 -0.137026 -0.837300 28 6 0 6.329455 -0.207869 0.701075 29 6 0 5.208896 0.255639 -1.400062 30 6 0 6.380263 0.223333 -0.632141 31 6 0 7.625031 0.627054 -1.205558 32 1 0 -1.531941 -2.012258 1.027364 33 1 0 -0.362456 1.029544 1.164172 34 1 0 -1.834804 0.404882 1.945662 35 1 0 -0.143713 -2.105452 -1.696715 36 1 0 -1.792610 -2.678744 -1.367355 37 1 0 -0.405887 -3.486459 -0.613710 38 1 0 -1.052406 1.228929 -1.322057 39 1 0 -2.797167 0.066038 -2.525143 40 1 0 -5.986651 -1.434906 0.949969 41 1 0 -5.197084 -0.306508 -3.121712 42 1 0 -3.540225 2.262353 2.292248 43 1 0 3.081812 -1.342837 3.205991 44 1 0 -2.693198 4.502180 -1.115155 45 1 0 5.103091 -0.937982 2.283154 46 1 0 3.093016 -0.114444 -1.422612 47 1 0 7.237083 -0.236623 1.294427 48 1 0 5.248637 0.588951 -2.431689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603972 4.267252 6.291343 0.000000 5 N 5.065628 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328566 8.708100 3.119142 4.800208 7 N 5.924175 4.724374 6.524997 2.776758 1.349319 8 N 7.146094 4.941301 6.337892 4.780573 2.188195 9 N 9.347200 12.836918 15.774155 9.533079 11.073344 10 C 3.855034 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663278 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915613 4.097599 6.379214 2.812165 5.019345 15 C 1.747907 4.142669 7.828810 3.018105 4.299112 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249029 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249735 9.964283 4.387583 5.646046 19 C 6.528528 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946986 3.786421 6.064073 4.199547 1.341379 22 C 1.711330 5.999791 10.139859 5.129211 5.858987 23 C 7.487970 3.588757 1.338551 4.990483 4.983481 24 C 3.976784 7.627164 11.121977 5.182229 6.599859 25 C 7.065177 5.348265 6.575773 4.016011 2.087414 26 C 4.701655 8.713965 12.424580 6.547426 7.723580 27 C 4.970653 8.055280 11.063225 4.902560 6.682792 28 C 6.075740 9.988515 13.527977 7.469163 8.741908 29 C 6.288124 9.417438 12.283777 6.072183 7.833937 30 C 6.762371 10.309696 13.468971 7.269223 8.795585 31 C 8.187135 11.699646 14.728091 8.494213 10.032651 32 H 2.769453 2.339241 6.064693 3.302164 4.100263 33 H 3.272991 3.889419 7.435484 2.587782 2.072561 34 H 3.395218 2.302453 6.348841 3.352500 2.058586 35 H 4.378018 4.953637 6.936589 2.522884 5.184639 36 H 4.785773 3.911476 5.444615 3.097263 5.164600 37 H 3.825247 4.606207 7.062937 3.842026 5.932258 38 H 5.199044 4.597064 6.386039 0.976439 2.440789 39 H 6.456632 4.490666 4.496179 2.321715 3.855014 40 H 6.931660 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753846 5.450069 42 H 5.850904 3.408412 6.088298 4.873189 2.131038 43 H 2.446998 6.809603 11.099115 6.173005 6.681560 44 H 8.000523 6.350295 7.067631 4.610712 3.128576 45 H 4.433103 8.685793 12.660778 7.042566 7.965588 46 H 4.898829 7.437316 10.140940 3.976957 6.031773 47 H 6.776344 10.845246 14.520875 8.507255 9.645847 48 H 7.111679 9.897038 12.404841 6.229644 8.143619 6 7 8 9 10 6 N 0.000000 7 N 5.083137 0.000000 8 N 6.952942 2.253224 0.000000 9 N 7.606586 10.681262 12.678819 0.000000 10 C 3.224169 2.970455 4.485742 10.370032 0.000000 11 C 2.492986 4.448788 5.927499 10.041521 1.560074 12 C 3.572228 2.424718 3.605066 10.414138 1.545752 13 C 4.664691 3.411212 4.380824 11.812130 1.533402 14 C 3.019107 5.375733 7.006757 10.087149 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292293 4.646099 12.912487 2.575000 17 C 5.490907 3.698249 4.703212 12.204541 2.546233 18 C 1.376119 5.980596 7.747651 6.861637 4.431534 19 C 6.845332 5.212911 5.189188 14.208946 3.864437 20 C 6.825959 4.722363 5.238300 13.557958 3.841314 21 C 6.045944 2.196891 1.322757 12.266106 3.592383 22 C 2.313537 6.461598 7.933197 7.770891 4.805643 23 C 7.387939 5.367775 5.444548 14.479841 4.329657 24 C 2.451807 6.695908 8.596751 5.392259 5.540076 25 C 6.392529 1.322913 1.352326 11.723785 4.116077 26 C 3.740692 7.870476 9.662118 4.830555 6.826807 27 C 2.826850 6.505955 8.586387 4.832317 5.600755 28 C 4.874536 8.729449 10.589131 3.508878 7.925209 29 C 4.211455 7.517012 9.613762 3.510406 6.892685 30 C 5.067721 8.575644 10.571308 2.591161 7.958748 31 C 6.462399 9.707541 11.709321 1.162439 9.276188 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954648 2.728085 4.164349 9.436919 2.158644 34 H 4.049784 3.300329 3.916926 11.093587 2.193285 35 H 2.785944 5.282414 7.155233 9.300054 2.825146 36 H 4.056500 5.498392 6.956221 11.049920 2.763662 37 H 3.254023 6.380948 7.966988 10.131368 3.498595 38 H 3.777754 1.925354 4.054118 9.700622 1.932045 39 H 5.262238 3.551823 4.948272 11.501525 2.706502 40 H 7.577884 6.046855 5.739963 15.048889 4.727424 41 H 7.568124 5.301549 5.829052 13.968110 4.711478 42 H 6.396377 3.225999 2.151504 12.873570 4.000540 43 H 3.357286 7.318644 8.674080 7.742364 5.824544 44 H 7.097009 2.102349 2.148838 11.886322 4.950528 45 H 4.104016 8.277776 9.912128 5.632104 7.118152 46 H 2.444924 5.767903 7.928339 5.652853 4.819281 47 H 5.841530 9.676541 11.460756 3.490059 8.904347 48 H 4.841162 7.659356 9.816034 3.492966 7.220722 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912812 18 C 3.671426 4.438503 5.901750 4.274157 2.218382 19 C 4.436437 4.399977 2.450150 4.842505 5.822604 20 C 4.739935 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603646 6.108204 5.427310 22 C 3.911266 4.569723 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935946 5.559447 7.037313 5.324592 3.581297 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165646 6.695178 8.331529 6.599628 4.727129 27 C 5.214504 5.811729 7.050163 5.366746 4.117581 28 C 7.356296 7.822900 9.434295 7.673188 5.973910 29 C 6.576290 7.078797 8.319428 6.637654 5.502616 30 C 7.537835 7.995414 9.434194 7.694612 6.303147 31 C 8.912041 9.317546 10.733014 9.000064 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632915 4.938599 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623712 5.711582 3.426257 5.385128 7.023323 42 H 5.082385 2.871508 3.911011 6.383691 5.610264 43 H 4.945876 5.446547 7.187400 5.796311 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979413 45 H 6.352649 6.870004 8.599407 6.907749 4.857678 46 H 4.559828 5.213298 6.203688 4.604364 3.708126 47 H 8.296550 8.725028 10.418673 8.649076 6.871382 48 H 7.039588 7.512592 8.569131 6.966237 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287551 6.816624 4.489370 4.968110 22 C 6.652306 7.287900 1.372822 8.004552 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790310 1.469619 9.260200 9.158669 25 C 4.868458 4.321522 7.245383 5.534888 5.046610 26 C 9.121539 9.147842 2.509727 10.486505 10.512989 27 C 8.108496 7.569875 2.479904 9.408997 8.940801 28 C 10.316313 10.141113 3.778348 11.673624 11.519063 29 C 9.428783 8.737537 3.759335 10.712056 10.097862 30 C 10.459654 9.962887 4.270505 11.781724 11.336339 31 C 11.804693 11.180051 5.699206 13.112177 12.543594 32 H 2.737066 3.848250 4.306414 3.965323 4.814160 33 H 4.134940 4.488026 3.615738 5.466168 5.743749 34 H 2.891696 4.127453 4.771049 4.169371 5.121765 35 H 4.557348 3.838208 4.084241 5.576600 4.990204 36 H 3.362631 2.994980 5.340598 4.143310 3.838147 37 H 4.538616 4.624577 4.295115 5.499223 5.569500 38 H 4.017312 2.902305 4.920627 5.072544 4.221581 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659542 4.779513 7.089181 4.344958 5.339369 43 H 7.570609 8.327175 2.219003 8.912165 9.579552 44 H 5.755359 4.870744 7.951392 6.316567 5.500901 45 H 9.244939 9.539861 2.743336 10.612678 10.879386 46 H 7.344945 6.609493 2.665950 8.600248 7.968661 47 H 11.248121 11.171497 4.654609 12.614359 12.548303 48 H 9.768593 8.819930 4.627223 10.996826 10.146695 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034211 8.842611 0.000000 24 C 7.809765 2.537811 9.794825 0.000000 25 C 2.087964 7.656289 5.589222 7.938351 0.000000 26 C 8.860953 3.027165 11.096148 1.402481 9.063278 27 C 7.964218 3.773351 9.752128 1.402074 7.737760 28 C 9.897141 4.409801 12.199400 2.423938 9.886065 29 C 9.100134 4.955239 10.985593 2.424430 8.681767 30 C 10.010122 5.216334 12.154660 2.801100 9.716578 31 C 11.236126 6.621421 13.424527 4.229821 10.792504 32 H 4.930143 4.212457 4.835369 5.685515 6.023396 33 H 3.204905 3.814902 6.126655 4.638946 3.869540 34 H 2.645420 4.587722 5.111642 6.034176 4.133730 35 H 6.388392 4.860809 5.730785 4.884354 6.510185 36 H 6.128439 5.779453 4.318537 6.387746 6.558242 37 H 6.990519 4.636661 5.932659 5.352265 7.578215 38 H 3.678116 5.655559 5.122436 5.609572 3.143103 39 H 4.679330 7.269671 3.373134 7.411563 4.271891 40 H 4.997363 8.505793 2.161842 9.976022 6.280265 41 H 5.756657 9.426394 2.144062 9.831603 5.516548 42 H 1.081221 6.931536 5.128251 8.198132 3.147717 43 H 7.601011 1.080640 9.813832 2.947279 8.460985 44 H 3.133524 8.476914 6.176835 8.503695 1.081383 45 H 9.019527 2.730976 11.340579 2.164020 9.448738 46 H 7.351779 4.035937 8.845531 2.145650 7.018429 47 H 10.754765 5.070998 13.190498 3.407457 10.803971 48 H 9.421976 5.897058 11.138254 3.408125 8.776301 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136429 8.072412 7.514961 8.387776 33 H 5.721136 4.944194 6.821094 6.181763 7.024313 34 H 7.062256 6.492047 8.281279 7.799349 8.611931 35 H 6.220039 4.672103 7.159059 5.857745 7.008482 36 H 7.680656 6.352824 8.737939 7.591625 8.703933 37 H 6.509319 5.543307 7.605435 6.793190 7.733998 38 H 6.934320 5.261402 7.787768 6.336977 7.532050 39 H 8.798641 7.011786 9.683943 8.086952 9.371949 40 H 11.143494 10.233287 12.379581 11.563773 12.577495 41 H 11.211143 9.483312 12.144321 10.562410 11.853845 42 H 9.180950 8.513974 10.297787 9.706038 10.541620 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627772 8.152963 10.338835 8.975375 10.043382 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341317 3.261743 0.000000 34 H 9.973366 2.603376 1.780094 0.000000 35 H 8.249922 3.058834 4.249791 4.735872 0.000000 36 H 9.982307 2.499366 4.712258 4.526215 1.776515 37 H 9.042506 2.476770 4.853559 4.871830 1.774490 38 H 8.699065 4.031752 2.587880 3.459652 3.476232 39 H 10.520374 4.305859 4.524070 4.585745 3.527390 40 H 13.934700 4.492635 6.144181 4.649093 6.449379 41 H 12.998069 5.792899 6.597534 6.122849 5.550078 42 H 11.814051 4.889319 3.590347 2.545345 6.820986 43 H 6.631974 5.145994 4.654052 5.368059 5.917949 44 H 11.022278 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837743 5.915698 7.074713 6.688146 46 H 4.597401 5.567252 4.465473 5.991525 3.809942 47 H 2.673269 8.950977 7.705397 9.117827 8.180196 48 H 2.674341 8.044102 6.678975 8.328879 6.072679 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417421 0.000000 40 H 4.950465 6.148080 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772282 2.500857 4.298288 42 H 6.392284 7.163624 4.507817 5.346325 4.632109 43 H 6.816167 5.599042 6.648981 8.330259 9.345327 44 H 7.241570 8.324757 3.667312 4.655988 7.096517 45 H 7.994196 6.725726 7.455414 9.302788 11.180639 46 H 5.517973 4.926167 4.358817 5.995198 9.476977 47 H 9.725452 8.521585 8.815297 10.740899 13.282382 48 H 7.835164 7.203308 6.429930 8.063320 11.906439 41 42 43 44 45 41 H 0.000000 42 H 6.217330 0.000000 43 H 10.471576 7.594978 0.000000 44 H 5.780934 4.164694 9.283709 0.000000 45 H 11.649246 9.216786 2.258562 10.095840 0.000000 46 H 8.464607 7.965503 4.788845 7.408645 4.295500 47 H 13.195290 11.108146 4.705748 11.263783 2.454264 48 H 10.506715 10.117310 6.341165 8.950942 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320773447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2840 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 4.35D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000476 -0.000002285 -0.000001554 2 9 0.000000306 -0.000001759 -0.000000332 3 9 -0.000000205 0.000000973 0.000000233 4 8 -0.000000222 0.000001063 0.000000474 5 7 0.000000073 -0.000000783 0.000002252 6 7 0.000000056 -0.000000229 -0.000001074 7 7 -0.000000189 0.000000284 0.000002963 8 7 -0.000000020 -0.000000788 0.000004020 9 7 -0.000000374 0.000001832 -0.000000452 10 6 -0.000000013 0.000000057 0.000000158 11 6 0.000000138 -0.000000353 -0.000001195 12 6 0.000000143 -0.000000984 0.000001039 13 6 -0.000000072 0.000000275 0.000000153 14 6 -0.000000066 0.000000795 -0.000002068 15 6 0.000000229 -0.000000739 -0.000001291 16 6 0.000000147 -0.000000593 -0.000000053 17 6 -0.000000286 0.000001441 0.000000418 18 6 0.000000233 -0.000000822 -0.000001225 19 6 0.000000056 -0.000000416 -0.000000058 20 6 -0.000000317 0.000001699 0.000000455 21 6 0.000000111 -0.000001403 0.000002940 22 6 0.000000446 -0.000002082 -0.000001538 23 6 -0.000000128 0.000000765 0.000000249 24 6 0.000000095 -0.000000308 -0.000001072 25 6 -0.000000253 0.000000184 0.000003886 26 6 0.000000202 -0.000000929 -0.000001314 27 6 -0.000000151 0.000000899 -0.000000703 28 6 0.000000076 -0.000000443 -0.000001027 29 6 -0.000000368 0.000001458 -0.000000597 30 6 -0.000000174 0.000000799 -0.000000741 31 6 0.000000029 0.000001481 -0.000000740 32 1 0.000000273 -0.000001017 -0.000001490 33 1 0.000000152 -0.000001087 0.000001076 34 1 0.000000299 -0.000001850 0.000000753 35 1 -0.000000189 0.000001515 -0.000001811 36 1 -0.000000112 0.000001144 -0.000002049 37 1 0.000000045 0.000000524 -0.000003020 38 1 -0.000000280 0.000001146 0.000001356 39 1 -0.000000417 0.000002163 0.000000605 40 1 0.000000226 -0.000001135 -0.000000220 41 1 -0.000000505 0.000002595 0.000000660 42 1 0.000000272 -0.000002241 0.000002717 43 1 0.000000589 -0.000002799 -0.000001647 44 1 -0.000000380 0.000000888 0.000004616 45 1 0.000000425 -0.000001868 -0.000001610 46 1 -0.000000215 0.000001407 -0.000000538 47 1 0.000000254 -0.000000887 -0.000001317 48 1 -0.000000415 0.000002412 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004616 RMS 0.000001253 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 0.000000027 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 104 DE= 1.16D-10 DEPred=-5.32D-12 R=-2.17D+01 Trust test=-2.17D+01 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00058 0.00131 0.00285 0.00348 0.00549 Eigenvalues --- 0.00578 0.00970 0.01168 0.01485 0.01629 Eigenvalues --- 0.01829 0.01945 0.01975 0.02074 0.02084 Eigenvalues --- 0.02136 0.02146 0.02158 0.02176 0.02197 Eigenvalues --- 0.02198 0.02209 0.02212 0.02239 0.02251 Eigenvalues --- 0.02268 0.02278 0.02296 0.02314 0.02452 Eigenvalues --- 0.02519 0.02599 0.02856 0.02888 0.03873 Eigenvalues --- 0.04893 0.04932 0.05508 0.05620 0.05681 Eigenvalues --- 0.05721 0.05849 0.06366 0.06608 0.06816 Eigenvalues --- 0.07436 0.08143 0.08497 0.09372 0.12446 Eigenvalues --- 0.14119 0.14576 0.15893 0.15981 0.16001 Eigenvalues --- 0.16004 0.16006 0.16007 0.16017 0.16034 Eigenvalues --- 0.16078 0.16082 0.16134 0.16918 0.17258 Eigenvalues --- 0.17656 0.18940 0.20259 0.21955 0.22401 Eigenvalues --- 0.22783 0.23209 0.23509 0.23967 0.24200 Eigenvalues --- 0.24492 0.24743 0.24961 0.25019 0.25105 Eigenvalues --- 0.25319 0.25763 0.25857 0.26488 0.27460 Eigenvalues --- 0.28538 0.29165 0.29811 0.30805 0.32098 Eigenvalues --- 0.32517 0.33292 0.34376 0.34461 0.34471 Eigenvalues --- 0.34503 0.34787 0.34990 0.35206 0.35378 Eigenvalues --- 0.35417 0.35427 0.35461 0.35512 0.35566 Eigenvalues --- 0.35629 0.35690 0.35886 0.36026 0.36263 Eigenvalues --- 0.37104 0.41494 0.42016 0.42641 0.42931 Eigenvalues --- 0.43030 0.44962 0.45415 0.45822 0.46476 Eigenvalues --- 0.46767 0.47437 0.47650 0.47774 0.47978 Eigenvalues --- 0.48931 0.48983 0.50285 0.50894 0.52969 Eigenvalues --- 0.53611 0.54652 0.56628 0.57580 0.61873 Eigenvalues --- 0.66196 0.67330 1.26896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.10268658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60355 0.39645 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55552 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R35 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 -0.00000 0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 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0.00000 0.00000 2.07260 A74 2.10114 -0.00000 -0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 -0.00000 -0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A77 2.09202 -0.00000 0.00000 -0.00000 0.00000 2.09202 A78 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 0.00000 -0.00000 0.00000 0.00000 2.10040 A80 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 0.00000 -0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 0.00000 -0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 -0.00000 -0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13333 0.00000 0.00000 -0.00000 -0.00000 3.13333 D5 -2.80375 -0.00000 -0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72375 -0.00000 0.00000 0.00000 0.00000 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0.00464 D25 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D26 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 D27 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D30 -0.91556 -0.00000 -0.00000 -0.00000 -0.00000 -0.91556 D31 1.25025 -0.00000 -0.00000 -0.00000 -0.00000 1.25025 D32 -2.98393 -0.00000 -0.00000 -0.00000 -0.00000 -2.98394 D33 -2.98615 -0.00000 -0.00000 -0.00000 -0.00000 -2.98616 D34 -0.82035 -0.00000 -0.00000 -0.00000 -0.00000 -0.82035 D35 1.22865 -0.00000 -0.00000 -0.00000 -0.00000 1.22865 D36 1.18097 -0.00000 -0.00000 -0.00000 -0.00000 1.18096 D37 -2.93641 -0.00000 -0.00000 -0.00000 -0.00000 -2.93641 D38 -0.88741 -0.00000 -0.00000 -0.00000 -0.00000 -0.88741 D39 1.16969 -0.00000 0.00000 -0.00000 -0.00000 1.16969 D40 -0.91474 -0.00000 0.00000 -0.00000 -0.00000 -0.91474 D41 -3.01566 -0.00000 -0.00000 -0.00000 -0.00000 -3.01566 D42 -3.06226 0.00000 -0.00000 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D78 0.00290 0.00000 -0.00000 -0.00000 -0.00000 0.00290 D79 0.00216 -0.00000 -0.00000 -0.00000 -0.00000 0.00216 D80 -3.13932 -0.00000 -0.00000 -0.00000 -0.00000 -3.13932 D81 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 -0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D85 0.00175 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D86 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13558 D87 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D88 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D89 -3.04737 0.00000 0.00000 0.00001 0.00001 -3.04736 D90 0.09481 -0.00000 0.00000 0.00001 0.00001 0.09481 D91 0.09872 -0.00000 0.00000 0.00001 0.00001 0.09872 D92 -3.04229 -0.00000 0.00000 0.00001 0.00001 -3.04229 D93 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D96 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-3.13984 -0.00000 -0.00000 0.00000 0.00000 -3.13984 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00162 -0.00000 -0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 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 0.000010 0.000004 NO Predicted change in Energy=-2.939058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709255 2.571369 2 9 0 -3.564336 -1.101388 1.742718 3 9 0 -7.000650 -1.092424 -1.427755 4 8 0 -0.861639 0.273341 -1.259779 5 7 0 -2.120106 2.033936 0.719874 6 7 0 1.546557 -1.026231 0.237135 7 7 0 -1.816563 2.732722 -0.393779 8 7 0 -3.499037 3.732977 0.722370 9 7 0 8.638079 0.955671 -1.671410 10 6 0 -1.551099 -0.214860 -0.139021 11 6 0 -0.886721 -1.567961 0.262914 12 6 0 -1.421560 0.801593 1.018301 13 6 0 -3.028169 -0.455072 -0.473508 14 6 0 -0.802799 -2.519044 -0.932062 15 6 0 0.476095 -1.389250 0.874513 16 6 0 -3.962145 -0.883090 0.470035 17 6 0 -3.505822 -0.255413 -1.770191 18 6 0 2.646861 -0.972226 1.061827 19 6 0 -5.298107 -1.104232 0.181633 20 6 0 -4.838128 -0.464449 -2.111035 21 6 0 -3.125358 2.640816 1.368305 22 6 0 2.399015 -1.310552 2.369019 23 6 0 -5.713728 -0.885738 -1.123078 24 6 0 3.941209 -0.567678 0.495450 25 6 0 -2.673272 3.739748 -0.348541 26 6 0 5.121321 -0.598899 1.252627 27 6 0 4.005415 -0.137025 -0.837302 28 6 0 6.329461 -0.207881 0.701069 29 6 0 5.208899 0.255634 -1.400066 30 6 0 6.380268 0.223322 -0.632147 31 6 0 7.625037 0.627036 -1.205568 32 1 0 -1.531937 -2.012255 1.027368 33 1 0 -0.362465 1.029550 1.164183 34 1 0 -1.834813 0.404883 1.945667 35 1 0 -0.143711 -2.105443 -1.696712 36 1 0 -1.792606 -2.678741 -1.367350 37 1 0 -0.405879 -3.486451 -0.613708 38 1 0 -1.052407 1.228937 -1.322048 39 1 0 -2.797162 0.066045 -2.525141 40 1 0 -5.986651 -1.434918 0.949958 41 1 0 -5.197075 -0.306508 -3.121718 42 1 0 -3.540245 2.262345 2.292247 43 1 0 3.081814 -1.342818 3.205994 44 1 0 -2.693208 4.502183 -1.115147 45 1 0 5.103096 -0.937988 2.283150 46 1 0 3.093017 -0.114440 -1.422612 47 1 0 7.237090 -0.236639 1.294419 48 1 0 5.248640 0.588945 -2.431693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432253 0.000000 3 F 8.740795 4.675493 0.000000 4 O 4.603966 4.267252 6.291342 0.000000 5 N 5.065622 3.600315 6.181112 2.932995 0.000000 6 N 2.560129 5.328570 8.708099 3.119142 4.800216 7 N 5.924167 4.724376 6.524999 2.776759 1.349319 8 N 7.146089 4.941302 6.337889 4.780572 2.188195 9 N 9.347200 12.836927 15.774153 9.533082 11.073366 10 C 3.855031 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361181 2.389480 3.834542 12 C 3.663273 2.955944 6.379400 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417160 2.905839 14 C 3.915616 4.097596 6.379210 2.812166 5.019345 15 C 1.747908 4.142672 7.828810 3.018103 4.299114 16 C 5.222583 1.351158 3.588586 3.733996 3.458984 17 C 6.249029 3.613811 3.609941 2.744413 3.655373 18 C 2.535926 6.249742 9.964284 4.387581 5.646054 19 C 6.528532 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652270 21 C 5.946982 3.786421 6.064069 4.199546 1.341379 22 C 1.711330 5.999797 10.139861 5.129206 5.858988 23 C 7.487973 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627171 11.121977 5.182229 6.599872 25 C 7.065169 5.348267 6.575773 4.016011 2.087414 26 C 4.701655 8.713973 12.424581 6.547427 7.723595 27 C 4.970653 8.055287 11.063223 4.902561 6.682805 28 C 6.075740 9.988524 13.527977 7.469164 8.741927 29 C 6.288124 9.417445 12.283775 6.072185 7.833953 30 C 6.762371 10.309704 13.468970 7.269226 8.795604 31 C 8.187135 11.699655 14.728090 8.494216 10.032672 32 H 2.769454 2.339241 6.064696 3.302164 4.100263 33 H 3.272982 3.889419 7.435484 2.587782 2.072560 34 H 3.395215 2.302454 6.348841 3.352500 2.058586 35 H 4.378021 4.953633 6.936581 2.522885 5.184639 36 H 4.785776 3.911470 5.444609 3.097267 5.164599 37 H 3.825253 4.606205 7.062935 3.842026 5.932258 38 H 5.199037 4.597064 6.386039 0.976439 2.440789 39 H 6.456630 4.490666 4.496179 2.321715 3.855012 40 H 6.931665 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450068 42 H 5.850902 3.408411 6.088292 4.873187 2.131038 43 H 2.446998 6.809610 11.099118 6.173000 6.681560 44 H 8.000515 6.350297 7.067632 4.610712 3.128576 45 H 4.433103 8.685802 12.660780 7.042566 7.965602 46 H 4.898829 7.437321 10.140937 3.976958 6.031784 47 H 6.776344 10.845256 14.520876 8.507257 9.645866 48 H 7.111680 9.897045 12.404838 6.229647 8.143635 6 7 8 9 10 6 N 0.000000 7 N 5.083144 0.000000 8 N 6.952952 2.253224 0.000000 9 N 7.606587 10.681282 12.678849 0.000000 10 C 3.224172 2.970456 4.485741 10.370039 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572237 2.424718 3.605066 10.414155 1.545752 13 C 4.664692 3.411213 4.380821 11.812134 1.533402 14 C 3.019103 5.375734 7.006756 10.087143 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552637 16 C 5.515481 4.292295 4.646098 12.912493 2.575000 17 C 5.490906 3.698250 4.703208 12.204540 2.546233 18 C 1.376119 5.980600 7.747660 6.861637 4.431535 19 C 6.845334 5.212914 5.189186 14.208950 3.864437 20 C 6.825958 4.722365 5.238295 13.557956 3.841314 21 C 6.045954 2.196891 1.322757 12.266133 3.592382 22 C 2.313537 6.461595 7.933200 7.770891 4.805643 23 C 7.387939 5.367777 5.444545 14.479841 4.329657 24 C 2.451807 6.695917 8.596767 5.392259 5.540080 25 C 6.392537 1.322913 1.352326 11.723810 4.116077 26 C 3.740692 7.870488 9.662138 4.830556 6.826811 27 C 2.826851 6.505966 8.586402 4.832317 5.600759 28 C 4.874536 8.729464 10.589154 3.508878 7.925214 29 C 4.211455 7.517027 9.613782 3.510406 6.892690 30 C 5.067721 8.575660 10.571332 2.591161 7.958753 31 C 6.462399 9.707560 11.709348 1.162439 9.276194 32 H 3.327738 4.961398 6.080312 10.932576 2.142769 33 H 2.954660 2.728084 4.164349 9.436940 2.158644 34 H 4.049794 3.300329 3.916926 11.093605 2.193285 35 H 2.785941 5.282415 7.155231 9.300048 2.825146 36 H 4.056498 5.498395 6.956218 11.049914 2.763663 37 H 3.254016 6.380949 7.966987 10.131355 3.498595 38 H 3.777757 1.925354 4.054117 9.700631 1.932045 39 H 5.262236 3.551823 4.948268 11.501522 2.706502 40 H 7.577886 6.046857 5.739962 15.048894 4.727424 41 H 7.568122 5.301550 5.829046 13.968106 4.711478 42 H 6.396388 3.225999 2.151504 12.873599 4.000539 43 H 3.357286 7.318640 8.674082 7.742364 5.824543 44 H 7.097015 2.102349 2.148838 11.886346 4.950528 45 H 4.104015 8.277786 9.912147 5.632104 7.118155 46 H 2.444925 5.767912 7.928351 5.652853 4.819285 47 H 5.841530 9.676557 11.460782 3.490059 8.904352 48 H 4.841162 7.659371 9.816054 3.492967 7.220727 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824094 4.485284 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438511 5.901752 4.274154 2.218382 19 C 4.436437 4.399977 2.450151 4.842500 5.822606 20 C 4.739935 4.802972 2.440806 4.679233 6.165202 21 C 4.893586 2.531437 3.603643 6.108202 5.427313 22 C 3.911266 4.569725 6.185963 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178938 6.523634 24 C 4.935945 5.559458 7.037315 5.324588 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165645 6.695191 8.331532 6.599622 4.727128 27 C 5.214504 5.811741 7.050164 5.366742 4.117581 28 C 7.356295 7.822915 9.434298 7.673182 5.973910 29 C 6.576290 7.078811 8.319430 6.637648 5.502616 30 C 7.537835 7.995430 9.434197 7.694606 6.303147 31 C 8.912041 9.317563 10.733018 9.000058 7.713592 32 H 1.094573 2.816026 2.629859 2.151243 2.108008 33 H 2.798963 1.093128 3.462963 4.144956 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115539 35 H 2.163581 4.177924 3.541194 1.090941 2.740126 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699189 4.010651 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743808 39 H 3.754065 3.871601 2.129349 3.632915 4.938597 40 H 5.147719 5.083965 3.426217 5.620467 6.463348 41 H 5.623713 5.711581 3.426257 5.385126 7.023322 42 H 5.082384 2.871509 3.911007 6.383688 5.610268 43 H 4.945876 5.446547 7.187401 5.796312 3.496818 44 H 6.481442 4.456799 5.009818 7.273569 6.979413 45 H 6.352648 6.870016 8.599410 6.907743 4.857678 46 H 4.559829 5.213308 6.203689 4.604361 3.708126 47 H 8.296549 8.725044 10.418677 8.649069 6.871381 48 H 7.039589 7.512606 8.569133 6.966233 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810995 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731624 4.287547 6.816635 4.489368 4.968105 22 C 6.652309 7.287899 1.372822 8.004556 8.553538 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909687 7.790309 1.469619 9.260202 9.158667 25 C 4.868459 4.321520 7.245388 5.534888 5.046609 26 C 9.121544 9.147841 2.509727 10.486509 10.512988 27 C 8.108499 7.569874 2.479904 9.408999 8.940798 28 C 10.316319 10.141113 3.778348 11.673628 11.519062 29 C 9.428787 8.737535 3.759335 10.712058 10.097859 30 C 10.459658 9.962886 4.270505 11.781727 11.336337 31 C 11.804699 11.180051 5.699207 13.112180 12.543592 32 H 2.737068 3.848253 4.306414 3.965326 4.814163 33 H 4.134940 4.488026 3.615747 5.466169 5.743748 34 H 2.891696 4.127453 4.771059 4.169371 5.121765 35 H 4.557343 3.838203 4.084240 5.576594 4.990198 36 H 3.362625 2.994980 5.340596 4.143303 3.838145 37 H 4.538614 4.624577 4.295110 5.499221 5.569499 38 H 4.017312 2.902304 4.920627 5.072545 4.221580 39 H 3.350989 1.084197 6.601646 3.866640 2.149059 40 H 2.152548 3.865870 8.646625 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399809 1.084098 42 H 3.659538 4.779508 7.089194 4.344953 5.339363 43 H 7.570613 8.327174 2.219003 8.912170 9.579552 44 H 5.755360 4.870743 7.951396 6.316568 5.500901 45 H 9.244944 9.539861 2.743336 10.612683 10.879386 46 H 7.344947 6.609491 2.665950 8.600248 7.968657 47 H 11.248127 11.171497 4.654609 12.614364 12.548303 48 H 9.768596 8.819928 4.627223 10.996827 10.146692 21 22 23 24 25 21 C 0.000000 22 C 6.865379 0.000000 23 C 5.034207 8.842613 0.000000 24 C 7.809781 2.537811 9.794825 0.000000 25 C 2.087964 7.656289 5.589222 7.938363 0.000000 26 C 8.860973 3.027165 11.096149 1.402481 9.063293 27 C 7.964234 3.773351 9.752127 1.402074 7.737773 28 C 9.897164 4.409801 12.199401 2.423938 9.886084 29 C 9.100154 4.955238 10.985592 2.424430 8.681784 30 C 10.010145 5.216334 12.154660 2.801100 9.716598 31 C 11.236152 6.621421 13.424527 4.229821 10.792527 32 H 4.930141 4.212458 4.835372 5.685515 6.023396 33 H 3.204906 3.814902 6.126655 4.638960 3.869540 34 H 2.645420 4.587728 5.111642 6.034189 4.133730 35 H 6.388390 4.860810 5.730778 4.884350 6.510184 36 H 6.128436 5.779454 4.318532 6.387743 6.558242 37 H 6.990518 4.636661 5.932657 5.352256 7.578215 38 H 3.678115 5.655554 5.122436 5.609575 3.143102 39 H 4.679326 7.269668 3.373134 7.411560 4.271888 40 H 4.997362 8.505798 2.161842 9.976026 6.280266 41 H 5.756652 9.426393 2.144062 9.831600 5.516545 42 H 1.081222 6.931544 5.128245 8.198151 3.147717 43 H 7.601015 1.080641 9.813834 2.947279 8.460982 44 H 3.133524 8.476911 6.176836 8.503705 1.081383 45 H 9.019547 2.730976 11.340582 2.164020 9.448752 46 H 7.351792 4.035936 8.845529 2.145650 7.018439 47 H 10.754791 5.070998 13.190500 3.407457 10.803992 48 H 9.421996 5.897057 11.138252 3.408125 8.776319 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136428 8.072411 7.514961 8.387776 33 H 5.721151 4.944210 6.821112 6.181781 7.024332 34 H 7.062272 6.492061 8.281296 7.799365 8.611948 35 H 6.220035 4.672099 7.159054 5.857740 7.008477 36 H 7.680652 6.352820 8.737934 7.591621 8.703928 37 H 6.509308 5.543299 7.605423 6.793180 7.733986 38 H 6.934324 5.261407 7.787774 6.336983 7.532057 39 H 8.798639 7.011782 9.683940 8.086949 9.371946 40 H 11.143499 10.233289 12.379587 11.563776 12.577499 41 H 11.211141 9.483307 12.144318 10.562405 11.853841 42 H 9.180973 8.513991 10.297813 9.706060 10.541645 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627785 8.152975 10.338853 8.975391 10.043401 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341338 3.261742 0.000000 34 H 9.973384 2.603375 1.780094 0.000000 35 H 8.249916 3.058834 4.249794 4.735873 0.000000 36 H 9.982301 2.499366 4.712259 4.526213 1.776515 37 H 9.042494 2.476770 4.853560 4.871831 1.774490 38 H 8.699074 4.031753 2.587880 3.459652 3.476232 39 H 10.520371 4.305861 4.524069 4.585745 3.527386 40 H 13.934705 4.492636 6.144181 4.649093 6.449373 41 H 12.998065 5.792903 6.597534 6.122849 5.550072 42 H 11.814079 4.889317 3.590349 2.545345 6.820983 43 H 6.631974 5.145995 4.654050 5.368064 5.917951 44 H 11.022301 6.955344 4.763075 5.185874 7.106256 45 H 4.580463 6.837741 5.915712 7.074728 6.688142 46 H 4.597401 5.567253 4.465487 5.991537 3.809939 47 H 2.673270 8.950976 7.705415 9.117845 8.180191 48 H 2.674341 8.044102 6.678993 8.328894 6.072674 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977423 4.811926 0.000000 39 H 3.143797 4.689567 2.417420 0.000000 40 H 4.950457 6.148077 6.050198 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392279 7.163622 4.507816 5.346320 4.632105 43 H 6.816168 5.599044 6.648976 8.330256 9.345333 44 H 7.241571 8.324758 3.667312 4.655987 7.096519 45 H 7.994191 6.725716 7.455417 9.302786 11.180645 46 H 5.517972 4.926161 4.358821 5.995194 9.476979 47 H 9.725446 8.521573 8.815303 10.740897 13.282389 48 H 7.835161 7.203298 6.429937 8.063317 11.906441 41 42 43 44 45 41 H 0.000000 42 H 6.217323 0.000000 43 H 10.471575 7.594986 0.000000 44 H 5.780933 4.164694 9.283705 0.000000 45 H 11.649244 9.216809 2.258563 10.095853 0.000000 46 H 8.464602 7.965517 4.788844 7.408653 4.295500 47 H 13.195287 11.108174 4.705749 11.263803 2.454264 48 H 10.506709 10.117331 6.341164 8.950959 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317706231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3060 355. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2465 951. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000505 -0.000002342 -0.000001587 2 9 0.000000344 -0.000001739 -0.000000319 3 9 -0.000000186 0.000000989 0.000000256 4 8 -0.000000233 0.000001095 0.000000467 5 7 -0.000000021 -0.000000735 0.000002303 6 7 0.000000122 -0.000000134 -0.000001125 7 7 -0.000000186 0.000000244 0.000002803 8 7 -0.000000029 -0.000000859 0.000004066 9 7 -0.000000308 0.000001863 -0.000000486 10 6 -0.000000019 0.000000032 0.000000139 11 6 0.000000084 -0.000000254 -0.000001208 12 6 0.000000126 -0.000001004 0.000001048 13 6 -0.000000064 0.000000286 0.000000168 14 6 -0.000000042 0.000000793 -0.000002075 15 6 0.000000208 -0.000000811 -0.000001235 16 6 0.000000100 -0.000000610 -0.000000096 17 6 -0.000000265 0.000001434 0.000000455 18 6 0.000000195 -0.000000884 -0.000001242 19 6 0.000000084 -0.000000396 -0.000000046 20 6 -0.000000333 0.000001690 0.000000461 21 6 0.000000132 -0.000001397 0.000003033 22 6 0.000000447 -0.000002057 -0.000001501 23 6 -0.000000162 0.000000755 0.000000232 24 6 0.000000109 -0.000000302 -0.000001090 25 6 -0.000000190 0.000000209 0.000003894 26 6 0.000000229 -0.000000940 -0.000001318 27 6 -0.000000128 0.000000905 -0.000000693 28 6 0.000000131 -0.000000368 -0.000001182 29 6 -0.000000212 0.000001468 -0.000000535 30 6 -0.000000104 0.000000831 -0.000000778 31 6 -0.000000280 0.000001375 -0.000000582 32 1 0.000000249 -0.000001015 -0.000001485 33 1 0.000000150 -0.000001085 0.000001074 34 1 0.000000312 -0.000001857 0.000000737 35 1 -0.000000196 0.000001513 -0.000001794 36 1 -0.000000115 0.000001146 -0.000002051 37 1 0.000000046 0.000000514 -0.000003006 38 1 -0.000000260 0.000001134 0.000001372 39 1 -0.000000418 0.000002146 0.000000598 40 1 0.000000213 -0.000001123 -0.000000238 41 1 -0.000000506 0.000002592 0.000000654 42 1 0.000000297 -0.000002234 0.000002698 43 1 0.000000578 -0.000002792 -0.000001649 44 1 -0.000000373 0.000000881 0.000004591 45 1 0.000000413 -0.000001869 -0.000001612 46 1 -0.000000235 0.000001392 -0.000000535 47 1 0.000000216 -0.000000880 -0.000001334 48 1 -0.000000426 0.000002401 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004591 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000017 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= -9.19D-11 DEPred=-2.94D-12 R= 3.13D+01 Trust test= 3.13D+01 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00075 0.00178 0.00287 0.00353 0.00501 Eigenvalues --- 0.00576 0.00958 0.01209 0.01480 0.01623 Eigenvalues --- 0.01830 0.01942 0.01970 0.02073 0.02085 Eigenvalues --- 0.02135 0.02141 0.02156 0.02175 0.02196 Eigenvalues --- 0.02198 0.02209 0.02212 0.02239 0.02251 Eigenvalues --- 0.02267 0.02277 0.02284 0.02306 0.02463 Eigenvalues --- 0.02519 0.02611 0.02816 0.02918 0.03860 Eigenvalues --- 0.04786 0.04950 0.05485 0.05610 0.05676 Eigenvalues --- 0.05714 0.05834 0.06392 0.06614 0.06828 Eigenvalues --- 0.07330 0.08161 0.08452 0.09300 0.11937 Eigenvalues --- 0.13692 0.14176 0.15853 0.15980 0.15992 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16029 Eigenvalues --- 0.16058 0.16076 0.16119 0.16943 0.17275 Eigenvalues --- 0.17600 0.18810 0.19817 0.21929 0.22382 Eigenvalues --- 0.22735 0.23174 0.23502 0.23837 0.24160 Eigenvalues --- 0.24506 0.24740 0.24951 0.25011 0.25098 Eigenvalues --- 0.25263 0.25764 0.25866 0.26500 0.27456 Eigenvalues --- 0.28624 0.29239 0.29894 0.30844 0.32091 Eigenvalues --- 0.32500 0.33165 0.34323 0.34447 0.34463 Eigenvalues --- 0.34510 0.34784 0.34903 0.35199 0.35323 Eigenvalues --- 0.35409 0.35425 0.35469 0.35515 0.35566 Eigenvalues --- 0.35632 0.35706 0.35879 0.36037 0.36261 Eigenvalues --- 0.37010 0.41423 0.42127 0.42505 0.42770 Eigenvalues --- 0.42987 0.44842 0.45357 0.45795 0.46476 Eigenvalues --- 0.46752 0.47293 0.47540 0.47730 0.47930 Eigenvalues --- 0.48917 0.49094 0.50232 0.51066 0.52721 Eigenvalues --- 0.53533 0.54649 0.56352 0.57552 0.61878 Eigenvalues --- 0.66227 0.67303 1.26467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-6.47687756D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.47157441D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 -0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 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D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 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 0.000018 0.000004 NO Predicted change in Energy=-2.985046D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747122 -1.709287 2.571359 2 9 0 -3.564330 -1.101378 1.742724 3 9 0 -7.000660 -1.092409 -1.427733 4 8 0 -0.861642 0.273328 -1.259792 5 7 0 -2.120089 2.033934 0.719864 6 7 0 1.546553 -1.026236 0.237132 7 7 0 -1.816551 2.732713 -0.393794 8 7 0 -3.499007 3.732985 0.722367 9 7 0 8.638067 0.955711 -1.671391 10 6 0 -1.551097 -0.214867 -0.139029 11 6 0 -0.886725 -1.567970 0.262906 12 6 0 -1.421547 0.801587 1.018290 13 6 0 -3.028171 -0.455073 -0.473508 14 6 0 -0.802805 -2.519055 -0.932069 15 6 0 0.476092 -1.389265 0.874506 16 6 0 -3.962144 -0.883083 0.470042 17 6 0 -3.505829 -0.255417 -1.770190 18 6 0 2.646857 -0.972237 1.061825 19 6 0 -5.298109 -1.104219 0.181647 20 6 0 -4.838138 -0.464449 -2.111026 21 6 0 -3.125329 2.640823 1.368303 22 6 0 2.399011 -1.310578 2.369013 23 6 0 -5.713735 -0.885729 -1.123063 24 6 0 3.941204 -0.567679 0.495453 25 6 0 -2.673253 3.739745 -0.348552 26 6 0 5.121313 -0.598889 1.252634 27 6 0 4.005411 -0.137027 -0.837299 28 6 0 6.329451 -0.207859 0.701080 29 6 0 5.208893 0.255643 -1.400060 30 6 0 6.380259 0.223342 -0.632136 31 6 0 7.625027 0.627067 -1.205552 32 1 0 -1.531944 -2.012261 1.027360 33 1 0 -0.362450 1.029539 1.164165 34 1 0 -1.834797 0.404882 1.945659 35 1 0 -0.143714 -2.105458 -1.696717 36 1 0 -1.792613 -2.678746 -1.367359 37 1 0 -0.405892 -3.486464 -0.613712 38 1 0 -1.052405 1.228924 -1.322063 39 1 0 -2.797171 0.066033 -2.525145 40 1 0 -5.986651 -1.434897 0.949976 41 1 0 -5.197089 -0.306509 -3.121708 42 1 0 -3.540211 2.262358 2.292250 43 1 0 3.081810 -1.342853 3.205988 44 1 0 -2.693190 4.502178 -1.115160 45 1 0 5.103087 -0.937975 2.283158 46 1 0 3.093014 -0.114450 -1.422612 47 1 0 7.237078 -0.236609 1.294433 48 1 0 5.248635 0.588953 -2.431687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432247 0.000000 3 F 8.740790 4.675493 0.000000 4 O 4.603976 4.267252 6.291342 0.000000 5 N 5.065633 3.600313 6.181113 2.932995 0.000000 6 N 2.560129 5.328562 8.708100 3.119142 4.800201 7 N 5.924181 4.724372 6.524996 2.776758 1.349319 8 N 7.146097 4.941301 6.337896 4.780573 2.188195 9 N 9.347200 12.836912 15.774155 9.533076 11.073328 10 C 3.855036 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663283 2.955942 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915610 4.097602 6.379217 2.812164 5.019345 15 C 1.747907 4.142667 7.828809 3.018107 4.299111 16 C 5.222579 1.351158 3.588585 3.733996 3.458983 17 C 6.249030 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249731 9.964282 4.387585 5.646040 19 C 6.528526 2.333015 2.342845 4.863910 4.498610 20 C 7.393881 4.108485 2.353237 4.132969 4.652272 21 C 5.946989 3.786420 6.064077 4.199548 1.341379 22 C 1.711330 5.999787 10.139857 5.129214 5.858986 23 C 7.487968 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627159 11.121977 5.182229 6.599850 25 C 7.065182 5.348264 6.575774 4.016011 2.087414 26 C 4.701655 8.713958 12.424578 6.547426 7.723567 27 C 4.970653 8.055276 11.063226 4.902559 6.682782 28 C 6.075740 9.988508 13.527976 7.469161 8.741894 29 C 6.288124 9.417432 12.283778 6.072181 7.833924 30 C 6.762371 10.309689 13.468971 7.269221 8.795571 31 C 8.187135 11.699639 14.728091 8.494211 10.032636 32 H 2.769452 2.339241 6.064690 3.302164 4.100263 33 H 3.272998 3.889418 7.435485 2.587782 2.072561 34 H 3.395220 2.302452 6.348842 3.352500 2.058586 35 H 4.378015 4.953640 6.936594 2.522884 5.184639 36 H 4.785771 3.911482 5.444618 3.097260 5.164600 37 H 3.825242 4.606209 7.062938 3.842025 5.932258 38 H 5.199050 4.597063 6.386038 0.976439 2.440790 39 H 6.456634 4.490666 4.496179 2.321715 3.855016 40 H 6.931657 2.570471 2.607491 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450071 42 H 5.850905 3.408413 6.088304 4.873190 2.131038 43 H 2.446997 6.809599 11.099113 6.173010 6.681561 44 H 8.000529 6.350293 7.067630 4.610712 3.128576 45 H 4.433104 8.685787 12.660776 7.042566 7.965576 46 H 4.898828 7.437312 10.140942 3.976957 6.031766 47 H 6.776345 10.845239 14.520874 8.507254 9.645832 48 H 7.111679 9.897033 12.404843 6.229641 8.143606 6 7 8 9 10 6 N 0.000000 7 N 5.083132 0.000000 8 N 6.952935 2.253224 0.000000 9 N 7.606586 10.681247 12.678798 0.000000 10 C 3.224167 2.970455 4.485743 10.370027 0.000000 11 C 2.492986 4.448788 5.927499 10.041521 1.560074 12 C 3.572221 2.424718 3.605066 10.414125 1.545752 13 C 4.664690 3.411211 4.380825 11.812127 1.533402 14 C 3.019109 5.375732 7.006759 10.087154 2.549144 15 C 1.297660 4.884209 6.485522 8.865571 2.552638 16 C 5.515476 4.292291 4.646100 12.912483 2.575000 17 C 5.490907 3.698249 4.703215 12.204541 2.546233 18 C 1.376119 5.980593 7.747644 6.861637 4.431532 19 C 6.845331 5.212910 5.189189 14.208944 3.864437 20 C 6.825959 4.722363 5.238304 13.557958 3.841314 21 C 6.045937 2.196891 1.322757 12.266085 3.592384 22 C 2.313537 6.461600 7.933196 7.770892 4.805644 23 C 7.387939 5.367774 5.444552 14.479841 4.329657 24 C 2.451807 6.695901 8.596740 5.392259 5.540074 25 C 6.392524 1.322913 1.352326 11.723767 4.116077 26 C 3.740692 7.870467 9.662103 4.830556 6.826804 27 C 2.826850 6.505947 8.586375 4.832318 5.600752 28 C 4.874536 8.729437 10.589112 3.508878 7.925205 29 C 4.211454 7.517002 9.613747 3.510407 6.892681 30 C 5.067721 8.575631 10.571290 2.591161 7.958744 31 C 6.462399 9.707527 11.709301 1.162439 9.276183 32 H 3.327739 4.961397 6.080313 10.932577 2.142768 33 H 2.954639 2.728085 4.164348 9.436903 2.158644 34 H 4.049776 3.300329 3.916926 11.093573 2.193285 35 H 2.785946 5.282414 7.155234 9.300058 2.825147 36 H 4.056502 5.498390 6.956222 11.049924 2.763662 37 H 3.254028 6.380947 7.966989 10.131378 3.498595 38 H 3.777753 1.925353 4.054119 9.700615 1.932044 39 H 5.262238 3.551824 4.948276 11.501525 2.706502 40 H 7.577883 6.046853 5.739963 15.048886 4.727424 41 H 7.568125 5.301549 5.829057 13.968113 4.711478 42 H 6.396368 3.225999 2.151505 12.873548 4.000541 43 H 3.357286 7.318649 8.674080 7.742365 5.824545 44 H 7.097004 2.102349 2.148839 11.886304 4.950527 45 H 4.104016 8.277767 9.912112 5.632104 7.118149 46 H 2.444923 5.767897 7.928332 5.652853 4.819278 47 H 5.841531 9.676528 11.460736 3.490059 8.904343 48 H 4.841161 7.659345 9.816019 3.492967 7.220718 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900437 3.069618 0.000000 15 C 1.504414 2.901989 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824100 4.485281 17 C 3.565947 3.638283 1.396210 3.623926 4.912812 18 C 3.671426 4.438498 5.901749 4.274158 2.218382 19 C 4.436437 4.399977 2.450150 4.842507 5.822603 20 C 4.739934 4.802973 2.440806 4.679237 6.165203 21 C 4.893587 2.531436 3.603648 6.108205 5.427308 22 C 3.911266 4.569723 6.185962 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178944 6.523633 24 C 4.935946 5.559438 7.037311 5.324595 3.581297 25 C 5.633596 3.473874 4.211660 6.558327 6.141741 26 C 6.165647 6.695167 8.331526 6.599632 4.727129 27 C 5.214504 5.811720 7.050161 5.366748 4.117580 28 C 7.356296 7.822888 9.434292 7.673192 5.973911 29 C 6.576289 7.078786 8.319425 6.637656 5.502615 30 C 7.537835 7.995403 9.434191 7.694616 6.303147 31 C 8.912042 9.317534 10.733012 9.000069 7.713592 32 H 1.094573 2.816027 2.629855 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144952 2.576367 34 H 2.760913 1.090029 2.831260 4.230335 3.115532 35 H 2.163581 4.177922 3.541201 1.090941 2.740124 36 H 2.170765 4.235768 2.696349 1.093023 3.440312 37 H 2.163395 4.699188 4.010653 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776472 3.743812 39 H 3.754064 3.871603 2.129349 3.632914 4.938599 40 H 5.147719 5.083965 3.426217 5.620475 6.463345 41 H 5.623712 5.711583 3.426257 5.385129 7.023323 42 H 5.082385 2.871508 3.911014 6.383692 5.610261 43 H 4.945875 5.446547 7.187400 5.796310 3.496817 44 H 6.481441 4.456799 5.009817 7.273568 6.979414 45 H 6.352650 6.869994 8.599405 6.907754 4.857679 46 H 4.559827 5.213290 6.203687 4.604365 3.708125 47 H 8.296551 8.725016 10.418670 8.649081 6.871382 48 H 7.039588 7.512582 8.569129 6.966240 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636041 6.810997 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287555 6.816617 4.489373 4.968114 22 C 6.652303 7.287901 1.372822 8.004550 8.553538 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909680 7.790310 1.469619 9.260197 9.158669 25 C 4.868458 4.321523 7.245378 5.534887 5.046612 26 C 9.121535 9.147841 2.509727 10.486502 10.512989 27 C 8.108494 7.569876 2.479903 9.408995 8.940802 28 C 10.316309 10.141113 3.778348 11.673621 11.519063 29 C 9.428780 8.737537 3.759335 10.712054 10.097863 30 C 10.459650 9.962887 4.270505 11.781721 11.336340 31 C 11.804690 11.180051 5.699207 13.112174 12.543594 32 H 2.737064 3.848247 4.306415 3.965321 4.814157 33 H 4.134940 4.488026 3.615730 5.466169 5.743749 34 H 2.891696 4.127454 4.771041 4.169371 5.121766 35 H 4.557352 3.838211 4.084242 5.576605 4.990208 36 H 3.362635 2.994980 5.340599 4.143315 3.838147 37 H 4.538617 4.624577 4.295118 5.499225 5.569500 38 H 4.017311 2.902305 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601651 3.866640 2.149059 40 H 2.152548 3.865870 8.646619 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659545 4.779518 7.089171 4.344962 5.339375 43 H 7.570607 8.327176 2.219003 8.912162 9.579552 44 H 5.755358 4.870745 7.951389 6.316565 5.500902 45 H 9.244935 9.539861 2.743337 10.612675 10.879386 46 H 7.344944 6.609494 2.665949 8.600247 7.968663 47 H 11.248117 11.171496 4.654610 12.614355 12.548303 48 H 9.768591 8.819930 4.627223 10.996824 10.146697 21 22 23 24 25 21 C 0.000000 22 C 6.865372 0.000000 23 C 5.034214 8.842609 0.000000 24 C 7.809753 2.537811 9.794824 0.000000 25 C 2.087964 7.656291 5.589223 7.938342 0.000000 26 C 8.860937 3.027165 11.096146 1.402481 9.063266 27 C 7.964206 3.773351 9.752128 1.402074 7.737750 28 C 9.897123 4.409801 12.199399 2.423938 9.886050 29 C 9.100120 4.955239 10.985593 2.424430 8.681754 30 C 10.010104 5.216334 12.154659 2.801100 9.716563 31 C 11.236107 6.621422 13.424527 4.229821 10.792487 32 H 4.930143 4.212457 4.835367 5.685515 6.023396 33 H 3.204904 3.814902 6.126656 4.638935 3.869540 34 H 2.645420 4.587719 5.111642 6.034166 4.133730 35 H 6.388393 4.860807 5.730790 4.884355 6.510186 36 H 6.128442 5.779453 4.318540 6.387749 6.558241 37 H 6.990520 4.636660 5.932660 5.352271 7.578215 38 H 3.678117 5.655563 5.122436 5.609570 3.143103 39 H 4.679334 7.269673 3.373134 7.411564 4.271893 40 H 4.997365 8.505789 2.161842 9.976019 6.280264 41 H 5.756662 9.426394 2.144062 9.831605 5.516550 42 H 1.081221 6.931531 5.128257 8.198119 3.147717 43 H 7.601009 1.080640 9.813830 2.947279 8.460988 44 H 3.133525 8.476916 6.176835 8.503687 1.081383 45 H 9.019512 2.730976 11.340578 2.164020 9.448726 46 H 7.351771 4.035937 8.845532 2.145650 7.018423 47 H 10.754746 5.070998 13.190497 3.407457 10.803955 48 H 9.421962 5.897058 11.138255 3.408126 8.776289 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136428 8.072413 7.514961 8.387777 33 H 5.721123 4.944182 6.821080 6.181749 7.024299 34 H 7.062244 6.492037 8.281266 7.799338 8.611918 35 H 6.220042 4.672104 7.159063 5.857747 7.008485 36 H 7.680660 6.352825 8.737943 7.591627 8.703936 37 H 6.509327 5.543313 7.605444 6.793196 7.734006 38 H 6.934317 5.261399 7.787763 6.336972 7.532045 39 H 8.798642 7.011788 9.683944 8.086954 9.371950 40 H 11.143490 10.233285 12.379577 11.563771 12.577492 41 H 11.211144 9.483314 12.144322 10.562412 11.853847 42 H 9.180932 8.513961 10.297768 9.706022 10.541601 43 H 2.920384 4.319170 4.255578 5.319337 5.297540 44 H 9.627761 8.152955 10.338822 8.975363 10.043367 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158092 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341302 3.261745 0.000000 34 H 9.973353 2.603377 1.780094 0.000000 35 H 8.249926 3.058834 4.249788 4.735871 0.000000 36 H 9.982311 2.499367 4.712256 4.526216 1.776515 37 H 9.042515 2.476769 4.853557 4.871830 1.774490 38 H 8.699059 4.031752 2.587880 3.459652 3.476232 39 H 10.520374 4.305856 4.524070 4.585746 3.527393 40 H 13.934697 4.492633 6.144181 4.649093 6.449384 41 H 12.998072 5.792896 6.597535 6.122850 5.550082 42 H 11.814031 4.889320 3.590346 2.545345 6.820987 43 H 6.631975 5.145994 4.654054 5.368057 5.917947 44 H 11.022262 6.955343 4.763076 5.185874 7.106257 45 H 4.580463 6.837744 5.915687 7.074702 6.688150 46 H 4.597401 5.567251 4.465463 5.991517 3.809942 47 H 2.673269 8.950978 7.705383 9.117813 8.180200 48 H 2.674341 8.044101 6.678962 8.328868 6.072681 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977417 4.811925 0.000000 39 H 3.143790 4.689565 2.417421 0.000000 40 H 4.950470 6.148082 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392288 7.163625 4.507818 5.346329 4.632112 43 H 6.816166 5.599040 6.648987 8.330262 9.345323 44 H 7.241568 8.324757 3.667312 4.655990 7.096516 45 H 7.994200 6.725735 7.455411 9.302789 11.180635 46 H 5.517973 4.926170 4.358815 5.995201 9.476976 47 H 9.725456 8.521595 8.815292 10.740899 13.282378 48 H 7.835166 7.203314 6.429925 8.063322 11.906438 41 42 43 44 45 41 H 0.000000 42 H 6.217336 0.000000 43 H 10.471577 7.594974 0.000000 44 H 5.780935 4.164695 9.283714 0.000000 45 H 11.649247 9.216768 2.258562 10.095829 0.000000 46 H 8.464610 7.965494 4.788845 7.408640 4.295500 47 H 13.195291 11.108124 4.705749 11.263768 2.454264 48 H 10.506718 10.117295 6.341166 8.950930 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322900694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000485 -0.000002320 -0.000001600 2 9 0.000000294 -0.000001773 -0.000000278 3 9 -0.000000262 0.000000962 0.000000202 4 8 -0.000000184 0.000001027 0.000000443 5 7 -0.000000013 -0.000000723 0.000002314 6 7 -0.000000027 -0.000000268 -0.000001067 7 7 -0.000000203 0.000000249 0.000002948 8 7 -0.000000099 -0.000000838 0.000004052 9 7 -0.000000432 0.000001815 -0.000000424 10 6 -0.000000044 0.000000024 0.000000242 11 6 0.000000149 -0.000000366 -0.000001204 12 6 0.000000192 -0.000001033 0.000001004 13 6 -0.000000091 0.000000262 0.000000116 14 6 -0.000000087 0.000000814 -0.000002063 15 6 0.000000224 -0.000000674 -0.000001275 16 6 0.000000172 -0.000000557 -0.000000124 17 6 -0.000000257 0.000001450 0.000000448 18 6 0.000000277 -0.000000850 -0.000001202 19 6 -0.000000019 -0.000000423 -0.000000105 20 6 -0.000000346 0.000001697 0.000000431 21 6 0.000000186 -0.000001412 0.000002879 22 6 0.000000404 -0.000002056 -0.000001489 23 6 -0.000000024 0.000000774 0.000000353 24 6 0.000000116 -0.000000314 -0.000001070 25 6 -0.000000177 0.000000214 0.000003903 26 6 0.000000271 -0.000000909 -0.000001318 27 6 -0.000000135 0.000000927 -0.000000766 28 6 0.000000033 -0.000000451 -0.000001067 29 6 -0.000000314 0.000001463 -0.000000563 30 6 -0.000000182 0.000000801 -0.000000742 31 6 0.000000031 0.000001481 -0.000000754 32 1 0.000000317 -0.000001026 -0.000001494 33 1 0.000000145 -0.000001076 0.000001083 34 1 0.000000293 -0.000001830 0.000000753 35 1 -0.000000190 0.000001505 -0.000001820 36 1 -0.000000102 0.000001143 -0.000002044 37 1 0.000000046 0.000000524 -0.000003034 38 1 -0.000000285 0.000001180 0.000001353 39 1 -0.000000423 0.000002165 0.000000597 40 1 0.000000251 -0.000001136 -0.000000201 41 1 -0.000000503 0.000002598 0.000000648 42 1 0.000000271 -0.000002202 0.000002693 43 1 0.000000610 -0.000002793 -0.000001642 44 1 -0.000000399 0.000000906 0.000004618 45 1 0.000000427 -0.000001886 -0.000001590 46 1 -0.000000213 0.000001420 -0.000000552 47 1 0.000000249 -0.000000902 -0.000001301 48 1 -0.000000433 0.000002419 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004618 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000034 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 106 DE= 8.50D-11 DEPred=-2.99D-12 R=-2.85D+01 Trust test=-2.85D+01 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00070 0.00140 0.00292 0.00365 0.00539 Eigenvalues --- 0.00609 0.00949 0.01237 0.01475 0.01632 Eigenvalues --- 0.01828 0.01943 0.01982 0.02074 0.02084 Eigenvalues --- 0.02136 0.02146 0.02155 0.02176 0.02197 Eigenvalues --- 0.02198 0.02209 0.02212 0.02239 0.02251 Eigenvalues --- 0.02267 0.02276 0.02285 0.02311 0.02465 Eigenvalues --- 0.02520 0.02609 0.02809 0.02915 0.03867 Eigenvalues --- 0.04886 0.04941 0.05487 0.05609 0.05681 Eigenvalues --- 0.05721 0.05838 0.06381 0.06616 0.06861 Eigenvalues --- 0.07442 0.08198 0.08463 0.09347 0.12320 Eigenvalues --- 0.14004 0.14105 0.15852 0.15980 0.15985 Eigenvalues --- 0.16002 0.16004 0.16007 0.16012 0.16026 Eigenvalues --- 0.16046 0.16077 0.16130 0.16977 0.17217 Eigenvalues --- 0.17584 0.18808 0.20029 0.21924 0.22354 Eigenvalues --- 0.22709 0.23189 0.23513 0.23887 0.24150 Eigenvalues --- 0.24499 0.24714 0.24948 0.24990 0.25127 Eigenvalues --- 0.25136 0.25782 0.25873 0.26523 0.27433 Eigenvalues --- 0.28662 0.29236 0.29907 0.30961 0.31855 Eigenvalues --- 0.32478 0.32717 0.34351 0.34457 0.34463 Eigenvalues --- 0.34515 0.34768 0.34948 0.35208 0.35387 Eigenvalues --- 0.35424 0.35432 0.35473 0.35518 0.35576 Eigenvalues --- 0.35633 0.35713 0.35875 0.36051 0.36223 Eigenvalues --- 0.37033 0.41301 0.42019 0.42518 0.42799 Eigenvalues --- 0.43000 0.44833 0.45393 0.45814 0.46528 Eigenvalues --- 0.46770 0.47352 0.47555 0.47746 0.47971 Eigenvalues --- 0.48948 0.49202 0.50263 0.51087 0.52719 Eigenvalues --- 0.53468 0.54749 0.56490 0.57547 0.61591 Eigenvalues --- 0.66108 0.67126 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=-1.69041326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.99701815D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 -0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 -0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 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-3.13667 D102 0.01224 -0.00000 0.00000 -0.00000 -0.00000 0.01224 D103 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00000 0.00000 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D109 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 -0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.020534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747127 -1.709205 2.571381 2 9 0 -3.564346 -1.101404 1.742709 3 9 0 -7.000636 -1.092444 -1.427791 4 8 0 -0.861637 0.273368 -1.259758 5 7 0 -2.120135 2.033939 0.719896 6 7 0 1.546564 -1.026224 0.237135 7 7 0 -1.816587 2.732737 -0.393747 8 7 0 -3.499091 3.732960 0.722388 9 7 0 8.638101 0.955600 -1.671439 10 6 0 -1.551101 -0.214846 -0.139009 11 6 0 -0.886715 -1.567945 0.262919 12 6 0 -1.421579 0.801600 1.018321 13 6 0 -3.028167 -0.455067 -0.473508 14 6 0 -0.802786 -2.519022 -0.932061 15 6 0 0.476101 -1.389228 0.874518 16 6 0 -3.962146 -0.883099 0.470025 17 6 0 -3.505811 -0.255402 -1.770194 18 6 0 2.646868 -0.972208 1.061829 19 6 0 -5.298105 -1.104250 0.181611 20 6 0 -4.838113 -0.464446 -2.111048 21 6 0 -3.125403 2.640799 1.368320 22 6 0 2.399019 -1.310510 2.369026 23 6 0 -5.713717 -0.885750 -1.123101 24 6 0 3.941219 -0.567678 0.495445 25 6 0 -2.673311 3.739751 -0.348512 26 6 0 5.121329 -0.598889 1.252625 27 6 0 4.005430 -0.137054 -0.837316 28 6 0 6.329472 -0.207888 0.701061 29 6 0 5.208916 0.255587 -1.400086 30 6 0 6.380284 0.223286 -0.632164 31 6 0 7.625056 0.626981 -1.205591 32 1 0 -1.531928 -2.012247 1.027372 33 1 0 -0.362486 1.029567 1.164210 34 1 0 -1.834833 0.404882 1.945683 35 1 0 -0.143706 -2.105411 -1.696712 36 1 0 -1.792594 -2.678727 -1.367347 37 1 0 -0.405856 -3.486426 -0.613713 38 1 0 -1.052412 1.228963 -1.322024 39 1 0 -2.797148 0.066067 -2.525137 40 1 0 -5.986651 -1.434947 0.949928 41 1 0 -5.197054 -0.306499 -3.121733 42 1 0 -3.540298 2.262315 2.292253 43 1 0 3.081817 -1.342764 3.206003 44 1 0 -2.693248 4.502192 -1.115111 45 1 0 5.103100 -0.937955 2.283156 46 1 0 3.093033 -0.114476 -1.422628 47 1 0 7.237099 -0.236639 1.294413 48 1 0 5.248661 0.588876 -2.431721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432259 0.000000 3 F 8.740801 4.675493 0.000000 4 O 4.603949 4.267252 6.291342 0.000000 5 N 5.065600 3.600314 6.181110 2.932995 0.000000 6 N 2.560129 5.328584 8.708099 3.119145 4.800243 7 N 5.924142 4.724377 6.524999 2.776761 1.349319 8 N 7.146068 4.941293 6.337871 4.780569 2.188195 9 N 9.347201 12.836953 15.774154 9.533097 11.073433 10 C 3.855019 2.894823 5.668207 1.403493 2.473570 11 C 2.831676 3.094696 6.361181 2.389480 3.834543 12 C 3.663252 2.955945 6.379400 2.404622 1.447652 13 C 5.009696 2.369991 4.134902 2.417159 2.905836 14 C 3.915628 4.097590 6.379201 2.812169 5.019345 15 C 1.747908 4.142681 7.828812 3.018096 4.299118 16 C 5.222586 1.351158 3.588586 3.733996 3.458981 17 C 6.249024 3.613811 3.609941 2.744413 3.655370 18 C 2.535927 6.249757 9.964286 4.387577 5.646074 19 C 6.528538 2.333015 2.342845 4.863911 4.498608 20 C 7.393881 4.108485 2.353237 4.132969 4.652267 21 C 5.946964 3.786412 6.064055 4.199543 1.341379 22 C 1.711330 5.999809 10.139865 5.129193 5.858985 23 C 7.487976 3.588756 1.338551 4.990482 4.983478 24 C 3.976784 7.627190 11.121978 5.182231 6.599909 25 C 7.065146 5.348264 6.575765 4.016011 2.087414 26 C 4.701654 8.713991 12.424582 6.547425 7.723624 27 C 4.970654 8.055309 11.063223 4.902575 6.682863 28 C 6.075740 9.988544 13.527979 7.469167 8.741967 29 C 6.288125 9.417469 12.283775 6.072201 7.834019 30 C 6.762371 10.309727 13.468971 7.269236 8.795661 31 C 8.187135 11.699679 14.728091 8.494229 10.032735 32 H 2.769457 2.339245 6.064704 3.302165 4.100262 33 H 3.272956 3.889422 7.435484 2.587781 2.072560 34 H 3.395199 2.302457 6.348845 3.352500 2.058586 35 H 4.378033 4.953627 6.936563 2.522884 5.184639 36 H 4.785784 3.911458 5.444598 3.097277 5.164599 37 H 3.825272 4.606204 7.062931 3.842026 5.932259 38 H 5.199016 4.597065 6.386038 0.976439 2.440790 39 H 6.456622 4.490667 4.496179 2.321715 3.855010 40 H 6.931673 2.570470 2.607493 5.836679 5.199618 41 H 8.349397 5.192341 2.596162 4.753845 5.450065 42 H 5.850888 3.408398 6.088273 4.873183 2.131038 43 H 2.446998 6.809622 11.099124 6.172984 6.681553 44 H 8.000491 6.350294 7.067624 4.610713 3.128576 45 H 4.433103 8.685817 12.660783 7.042559 7.965617 46 H 4.898830 7.437343 10.140937 3.976979 6.031850 47 H 6.776344 10.845276 14.520878 8.507257 9.645902 48 H 7.111680 9.897070 12.404837 6.229669 8.143712 6 7 8 9 10 6 N 0.000000 7 N 5.083168 0.000000 8 N 6.952980 2.253224 0.000000 9 N 7.606587 10.681349 12.678941 0.000000 10 C 3.224182 2.970458 4.485737 10.370059 0.000000 11 C 2.492985 4.448791 5.927496 10.041521 1.560075 12 C 3.572263 2.424718 3.605066 10.414205 1.545752 13 C 4.664697 3.411214 4.380811 11.812147 1.533402 14 C 3.019092 5.375737 7.006749 10.087122 2.549144 15 C 1.297660 4.884210 6.485530 8.865571 2.552637 16 C 5.515488 4.292295 4.646085 12.912509 2.575000 17 C 5.490905 3.698251 4.703194 12.204543 2.546233 18 C 1.376119 5.980615 7.747686 6.861637 4.431540 19 C 6.845339 5.212914 5.189171 14.208962 3.864437 20 C 6.825956 4.722364 5.238278 13.557954 3.841314 21 C 6.045984 2.196891 1.322757 12.266216 3.592377 22 C 2.313537 6.461586 7.933202 7.770892 4.805638 23 C 7.387940 5.367777 5.444527 14.479845 4.329656 24 C 2.451807 6.695949 8.596813 5.392259 5.540090 25 C 6.392562 1.322913 1.352326 11.723893 4.116076 26 C 3.740692 7.870511 9.662178 4.830556 6.826818 27 C 2.826851 6.506023 8.586472 4.832318 5.600778 28 C 4.874536 8.729499 10.589210 3.508879 7.925225 29 C 4.211456 7.517094 9.613865 3.510407 6.892711 30 C 5.067721 8.575715 10.571408 2.591161 7.958770 31 C 6.462400 9.707622 11.709434 1.162439 9.276213 32 H 3.327736 4.961400 6.080308 10.932574 2.142770 33 H 2.954694 2.728081 4.164352 9.436998 2.158645 34 H 4.049820 3.300329 3.916926 11.093655 2.193286 35 H 2.785933 5.282417 7.155223 9.300030 2.825143 36 H 4.056490 5.498401 6.956209 11.049895 2.763665 37 H 3.253995 6.380952 7.966982 10.131314 3.498595 38 H 3.777767 1.925357 4.054116 9.700663 1.932045 39 H 5.262232 3.551824 4.948256 11.501521 2.706502 40 H 7.577893 6.046857 5.739947 15.048908 4.727423 41 H 7.568117 5.301550 5.829029 13.968098 4.711478 42 H 6.396418 3.225999 2.151504 12.873684 4.000533 43 H 3.357286 7.318625 8.674080 7.742365 5.824536 44 H 7.097039 2.102349 2.148838 11.886433 4.950528 45 H 4.104015 8.277794 9.912171 5.632104 7.118157 46 H 2.444926 5.767980 7.928427 5.652853 4.819308 47 H 5.841530 9.676586 11.460833 3.490060 8.904361 48 H 4.841163 7.659452 9.816151 3.492967 7.220752 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900439 3.069609 0.000000 15 C 1.504414 2.901998 3.869073 2.485099 0.000000 16 C 3.157560 3.097309 1.394913 3.824087 4.485289 17 C 3.565948 3.638282 1.396210 3.623919 4.912809 18 C 3.671426 4.438530 5.901755 4.274148 2.218382 19 C 4.436438 4.399978 2.450151 4.842492 5.822610 20 C 4.739935 4.802972 2.440806 4.679226 6.165201 21 C 4.893584 2.531437 3.603633 6.108196 5.427318 22 C 3.911266 4.569724 6.185962 4.754917 2.436670 23 C 5.068174 5.084810 2.796361 5.178930 6.523635 24 C 4.935945 5.559489 7.037321 5.324576 3.581296 25 C 5.633597 3.473874 4.211655 6.558325 6.141744 26 C 6.165645 6.695215 8.331536 6.599614 4.727128 27 C 5.214504 5.811788 7.050175 5.366721 4.117581 28 C 7.356295 7.822947 9.434305 7.673170 5.973910 29 C 6.576289 7.078862 8.319442 6.637626 5.502616 30 C 7.537835 7.995474 9.434208 7.694588 6.303147 31 C 8.912041 9.317611 10.733030 9.000038 7.713593 32 H 1.094573 2.816025 2.629864 2.151242 2.108008 33 H 2.798966 1.093128 3.462963 4.144961 2.576376 34 H 2.760918 1.090029 2.831262 4.230336 3.115547 35 H 2.163581 4.177927 3.541183 1.090941 2.740128 36 H 2.170765 4.235769 2.696340 1.093023 3.440312 37 H 2.163395 4.699191 4.010650 1.093055 2.718625 38 H 3.219036 2.407517 2.731216 3.776476 3.743804 39 H 3.754066 3.871601 2.129349 3.632913 4.938592 40 H 5.147719 5.083965 3.426217 5.620458 6.463353 41 H 5.623713 5.711580 3.426257 5.385119 7.023319 42 H 5.082380 2.871508 3.910994 6.383678 5.610275 43 H 4.945876 5.446542 7.187399 5.796317 3.496818 44 H 6.481443 4.456800 5.009814 7.273569 6.979414 45 H 6.352648 6.870029 8.599412 6.907741 4.857678 46 H 4.559829 5.213362 6.203702 4.604336 3.708127 47 H 8.296549 8.725071 10.418683 8.649059 6.871381 48 H 7.039588 7.512665 8.569147 6.966206 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636056 6.810993 0.000000 19 C 1.384513 2.782517 7.994674 0.000000 20 C 2.757631 1.391010 8.145546 2.424299 0.000000 21 C 3.731612 4.287535 6.816662 4.489354 4.968091 22 C 6.652315 7.287895 1.372822 8.004563 8.553535 23 C 2.367711 2.385564 8.641804 1.386632 1.385719 24 C 7.909698 7.790308 1.469619 9.260211 9.158665 25 C 4.868454 4.321513 7.245407 5.534882 5.046600 26 C 9.121554 9.147839 2.509726 10.486518 10.512985 27 C 8.108513 7.569875 2.479904 9.409008 8.940796 28 C 10.316331 10.141112 3.778347 11.673638 11.519060 29 C 9.428802 8.737538 3.759335 10.712069 10.097857 30 C 10.459673 9.962887 4.270505 11.781737 11.336336 31 C 11.804714 11.180053 5.699207 13.112192 12.543590 32 H 2.737074 3.848259 4.306414 3.965332 4.814170 33 H 4.134941 4.488024 3.615771 5.466170 5.743747 34 H 2.891699 4.127455 4.771081 4.169375 5.121767 35 H 4.557332 3.838188 4.084237 5.576580 4.990181 36 H 3.362613 2.994980 5.340592 4.143290 3.838140 37 H 4.538612 4.624575 4.295096 5.499218 5.569496 38 H 4.017312 2.902303 4.920628 5.072544 4.221579 39 H 3.350989 1.084197 6.601640 3.866640 2.149058 40 H 2.152548 3.865871 8.646635 1.083406 3.410365 41 H 3.841639 2.165542 8.914734 3.399809 1.084098 42 H 3.659522 4.779493 7.089224 4.344935 5.339346 43 H 7.570619 8.327168 2.219003 8.912178 9.579549 44 H 5.755356 4.870738 7.951413 6.316563 5.500894 45 H 9.244952 9.539858 2.743336 10.612691 10.879383 46 H 7.344962 6.609494 2.665951 8.600258 7.968657 47 H 11.248139 11.171495 4.654609 12.614374 12.548300 48 H 9.768613 8.819932 4.627223 10.996838 10.146691 21 22 23 24 25 21 C 0.000000 22 C 6.865384 0.000000 23 C 5.034192 8.842615 0.000000 24 C 7.809826 2.537811 9.794828 0.000000 25 C 2.087964 7.656283 5.589214 7.938401 0.000000 26 C 8.861013 3.027165 11.096151 1.402481 9.063324 27 C 7.964300 3.773352 9.752130 1.402074 7.737837 28 C 9.897217 4.409801 12.199404 2.423938 9.886129 29 C 9.100230 4.955239 10.985595 2.424430 8.681861 30 C 10.010214 5.216334 12.154663 2.801100 9.716664 31 C 11.236230 6.621422 13.424531 4.229822 10.792604 32 H 4.930137 4.212459 4.835379 5.685513 6.023396 33 H 3.204909 3.814898 6.126655 4.638999 3.869540 34 H 2.645420 4.587732 5.111644 6.034222 4.133730 35 H 6.388383 4.860816 5.730761 4.884341 6.510181 36 H 6.128426 5.779456 4.318521 6.387733 6.558242 37 H 6.990514 4.636665 5.932654 5.352232 7.578213 38 H 3.678114 5.655541 5.122435 5.609587 3.143103 39 H 4.679316 7.269659 3.373134 7.411555 4.271883 40 H 4.997348 8.505808 2.161842 9.976037 6.280260 41 H 5.756638 9.426388 2.144062 9.831594 5.516537 42 H 1.081221 6.931554 5.128226 8.198199 3.147717 43 H 7.601015 1.080641 9.813838 2.947279 8.460971 44 H 3.133524 8.476904 6.176829 8.503742 1.081383 45 H 9.019572 2.730976 11.340584 2.164020 9.448766 46 H 7.351863 4.035938 8.845531 2.145651 7.018513 47 H 10.754840 5.070998 13.190503 3.407457 10.804032 48 H 9.422083 5.897058 11.138255 3.408126 8.776412 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805449 6.136427 8.072409 7.514959 8.387774 33 H 5.721181 4.944269 6.821151 6.181843 7.024385 34 H 7.062299 6.492106 8.281330 7.799414 8.611992 35 H 6.220031 4.672078 7.159046 5.857718 7.008461 36 H 7.680645 6.352804 8.737923 7.591602 8.703913 37 H 6.509290 5.543260 7.605398 6.793137 7.733950 38 H 6.934330 5.261436 7.787787 6.337018 7.532082 39 H 8.798632 7.011780 9.683935 8.086948 9.371943 40 H 11.143510 10.233300 12.379599 11.563788 12.577512 41 H 11.211134 9.483301 12.144311 10.562397 11.853834 42 H 9.181017 8.514057 10.297870 9.706136 10.541716 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627814 8.153040 10.338898 8.975470 10.043468 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148119 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341394 3.261741 0.000000 34 H 9.973432 2.603375 1.780094 0.000000 35 H 8.249899 3.058834 4.249802 4.735875 0.000000 36 H 9.982284 2.499364 4.712264 4.526212 1.776515 37 H 9.042454 2.476772 4.853564 4.871833 1.774489 38 H 8.699103 4.031753 2.587878 3.459652 3.476231 39 H 10.520369 4.305867 4.524068 4.585746 3.527373 40 H 13.934718 4.492642 6.144182 4.649096 6.449359 41 H 12.998058 5.792910 6.597532 6.122851 5.550054 42 H 11.814159 4.889310 3.590353 2.545344 6.820975 43 H 6.631974 5.145996 4.654041 5.368064 5.917958 44 H 11.022379 6.955345 4.763075 5.185874 7.106254 45 H 4.580463 6.837740 5.915726 7.074745 6.688144 46 H 4.597401 5.567252 4.465555 5.991587 3.809911 47 H 2.673270 8.950974 7.705448 9.117875 8.180185 48 H 2.674341 8.044100 6.679064 8.328949 6.072647 36 37 38 39 40 36 H 0.000000 37 H 1.772959 0.000000 38 H 3.977431 4.811926 0.000000 39 H 3.143803 4.689566 2.417418 0.000000 40 H 4.950441 6.148074 6.050197 4.949954 0.000000 41 H 4.505073 6.273570 4.772280 2.500856 4.298288 42 H 6.392263 7.163615 4.507814 5.346308 4.632086 43 H 6.816172 5.599051 6.648959 8.330246 9.345345 44 H 7.241574 8.324757 3.667313 4.655982 7.096514 45 H 7.994189 6.725708 7.455413 9.302777 11.180656 46 H 5.517951 4.926115 4.358861 5.995195 9.476989 47 H 9.725437 8.521551 8.815312 10.740890 13.282401 48 H 7.835138 7.203249 6.429981 8.063318 11.906453 41 42 43 44 45 41 H 0.000000 42 H 6.217306 0.000000 43 H 10.471571 7.594994 0.000000 44 H 5.780925 4.164694 9.283691 0.000000 45 H 11.649238 9.216840 2.258563 10.095864 0.000000 46 H 8.464596 7.965586 4.788846 7.408728 4.295500 47 H 13.195280 11.108228 4.705748 11.263842 2.454263 48 H 10.506702 10.117416 6.341165 8.951057 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758251 0.0625998 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7311043975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2413 747. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 3.98D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000420 -0.000002281 -0.000001708 2 9 0.000000394 -0.000001684 -0.000000465 3 9 -0.000000096 0.000001013 0.000000329 4 8 -0.000000243 0.000001137 0.000000452 5 7 -0.000000037 -0.000000842 0.000002199 6 7 0.000000365 0.000000107 -0.000001107 7 7 -0.000000049 0.000000355 0.000002613 8 7 0.000000162 -0.000000781 0.000003992 9 7 -0.000000173 0.000001926 -0.000000550 10 6 0.000000127 0.000000056 -0.000000013 11 6 0.000000006 -0.000000098 -0.000001125 12 6 0.000000089 -0.000000898 0.000001029 13 6 -0.000000062 0.000000328 0.000000117 14 6 0.000000023 0.000000656 -0.000002131 15 6 0.000000193 -0.000001081 -0.000001109 16 6 -0.000000035 -0.000000769 0.000000222 17 6 -0.000000339 0.000001447 0.000000371 18 6 -0.000000000 -0.000000946 -0.000001352 19 6 0.000000280 -0.000000357 0.000000105 20 6 -0.000000389 0.000001654 0.000000535 21 6 0.000000041 -0.000001365 0.000003222 22 6 0.000000615 -0.000002069 -0.000001498 23 6 -0.000000285 0.000000776 -0.000000122 24 6 0.000000147 -0.000000282 -0.000001073 25 6 -0.000000367 0.000000107 0.000003973 26 6 0.000000160 -0.000000986 -0.000001316 27 6 -0.000000181 0.000000892 -0.000000628 28 6 0.000000192 -0.000000364 -0.000001116 29 6 -0.000000210 0.000001473 -0.000000541 30 6 -0.000000057 0.000000848 -0.000000848 31 6 -0.000000456 0.000001306 -0.000000479 32 1 0.000000158 -0.000000960 -0.000001476 33 1 0.000000167 -0.000001091 0.000001088 34 1 0.000000275 -0.000001958 0.000000767 35 1 -0.000000196 0.000001549 -0.000001767 36 1 -0.000000140 0.000001163 -0.000002058 37 1 0.000000018 0.000000530 -0.000002964 38 1 -0.000000248 0.000001101 0.000001434 39 1 -0.000000397 0.000002130 0.000000642 40 1 0.000000153 -0.000001127 -0.000000270 41 1 -0.000000504 0.000002582 0.000000695 42 1 0.000000248 -0.000002293 0.000002778 43 1 0.000000561 -0.000002782 -0.000001668 44 1 -0.000000315 0.000000812 0.000004584 45 1 0.000000403 -0.000001857 -0.000001662 46 1 -0.000000235 0.000001382 -0.000000497 47 1 0.000000226 -0.000000865 -0.000001376 48 1 -0.000000411 0.000002406 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004584 RMS 0.000001257 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 0.000000060 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 107 DE= -1.15D-10 DEPred=-1.02D-11 R= 1.13D+01 Trust test= 1.13D+01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00088 0.00211 0.00293 0.00349 0.00520 Eigenvalues --- 0.00586 0.00951 0.01198 0.01480 0.01627 Eigenvalues --- 0.01830 0.01932 0.01969 0.02073 0.02085 Eigenvalues --- 0.02135 0.02144 0.02155 0.02175 0.02196 Eigenvalues --- 0.02199 0.02210 0.02212 0.02239 0.02252 Eigenvalues --- 0.02267 0.02276 0.02282 0.02308 0.02468 Eigenvalues --- 0.02519 0.02627 0.02830 0.02920 0.03860 Eigenvalues --- 0.04806 0.04938 0.05477 0.05609 0.05678 Eigenvalues --- 0.05742 0.05834 0.06306 0.06617 0.06868 Eigenvalues --- 0.07376 0.08127 0.08574 0.09353 0.12103 Eigenvalues --- 0.13835 0.14179 0.15871 0.15964 0.15984 Eigenvalues --- 0.16001 0.16004 0.16008 0.16012 0.16028 Eigenvalues --- 0.16046 0.16083 0.16127 0.16959 0.17275 Eigenvalues --- 0.17613 0.18861 0.19954 0.21923 0.22355 Eigenvalues --- 0.22710 0.23169 0.23479 0.23878 0.24150 Eigenvalues --- 0.24484 0.24731 0.24953 0.24993 0.25112 Eigenvalues --- 0.25157 0.25775 0.25891 0.26509 0.27438 Eigenvalues --- 0.28625 0.29237 0.29889 0.30864 0.31920 Eigenvalues --- 0.32497 0.32711 0.34316 0.34425 0.34464 Eigenvalues --- 0.34518 0.34762 0.34950 0.35087 0.35262 Eigenvalues --- 0.35407 0.35425 0.35458 0.35509 0.35564 Eigenvalues --- 0.35635 0.35695 0.35887 0.36039 0.36197 Eigenvalues --- 0.36723 0.41261 0.41960 0.42504 0.42769 Eigenvalues --- 0.43003 0.44838 0.45031 0.45798 0.46510 Eigenvalues --- 0.46778 0.47217 0.47573 0.47741 0.47927 Eigenvalues --- 0.48874 0.49144 0.50203 0.51029 0.52672 Eigenvalues --- 0.53531 0.54600 0.56442 0.57552 0.61580 Eigenvalues --- 0.66056 0.67223 1.26354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-5.27940494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.76514808D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63846 0.00000 0.00000 -0.00000 -0.00000 2.63845 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 -0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10992 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 -0.00000 -0.00000 3.13333 D5 -2.80376 0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 -0.00000 0.00000 0.00000 0.00000 -0.72374 D7 1.39851 0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10328 -0.00000 0.00000 0.00001 0.00001 3.10329 D9 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 0.00000 0.00000 0.00001 0.00001 -0.98960 D11 1.09527 0.00000 0.00000 0.00001 0.00001 1.09528 D12 -3.12681 0.00000 0.00000 0.00001 0.00001 -3.12680 D13 2.10343 0.00000 0.00000 0.00003 0.00003 2.10346 D14 -2.09487 0.00000 0.00000 0.00003 0.00003 -2.09484 D15 -0.03377 0.00000 0.00000 0.00003 0.00003 -0.03374 D16 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00619 D17 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D18 -3.10327 -0.00000 0.00000 -0.00001 -0.00001 -3.10328 D19 0.04557 -0.00000 0.00000 -0.00001 -0.00001 0.04556 D20 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00668 D21 -3.12327 -0.00000 0.00000 -0.00000 -0.00000 -3.12327 D22 0.00322 0.00000 0.00000 -0.00000 -0.00000 0.00322 D23 -3.13440 0.00000 0.00000 0.00001 0.00001 -3.13439 D24 0.00463 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D27 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D30 -0.91557 -0.00000 0.00000 0.00002 0.00002 -0.91555 D31 1.25024 0.00000 0.00000 0.00002 0.00002 1.25026 D32 -2.98394 -0.00000 0.00000 0.00002 0.00002 -2.98393 D33 -2.98616 0.00000 0.00000 0.00002 0.00002 -2.98615 D34 -0.82036 0.00000 0.00000 0.00002 0.00002 -0.82034 D35 1.22864 0.00000 0.00000 0.00002 0.00002 1.22866 D36 1.18096 0.00000 0.00000 0.00002 0.00002 1.18097 D37 -2.93642 0.00000 0.00000 0.00002 0.00002 -2.93640 D38 -0.88742 0.00000 0.00000 0.00002 0.00002 -0.88740 D39 1.16969 -0.00000 0.00000 -0.00000 -0.00000 1.16968 D40 -0.91473 0.00000 0.00000 -0.00001 -0.00001 -0.91474 D41 -3.01566 0.00000 0.00000 -0.00000 -0.00000 -3.01566 D42 -3.06226 -0.00000 0.00000 -0.00000 -0.00000 -3.06226 D43 1.13651 0.00000 0.00000 -0.00000 -0.00000 1.13650 D44 -0.96442 0.00000 0.00000 -0.00000 -0.00000 -0.96442 D45 -0.95673 -0.00000 0.00000 -0.00001 -0.00001 -0.95674 D46 -3.04116 -0.00000 0.00000 -0.00001 -0.00001 -3.04116 D47 1.14110 -0.00000 0.00000 -0.00001 -0.00001 1.14110 D48 -3.09024 0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 0.00000 0.00000 0.00000 0.00000 0.05674 D50 1.13269 -0.00000 0.00000 -0.00000 -0.00000 1.13268 D51 -2.00353 -0.00000 0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 0.00000 0.00000 0.00000 0.00000 -0.97995 D53 2.16702 0.00000 0.00000 0.00000 0.00000 2.16702 D54 1.12569 -0.00000 0.00000 0.00001 0.00001 1.12570 D55 -0.97619 0.00000 0.00000 0.00001 0.00001 -0.97617 D56 -3.06617 0.00000 0.00000 0.00001 0.00001 -3.06616 D57 -1.06771 0.00000 0.00000 0.00001 0.00001 -1.06770 D58 3.11360 0.00000 0.00000 0.00001 0.00001 3.11361 D59 1.02361 0.00000 0.00000 0.00001 0.00001 1.02362 D60 -3.11752 0.00000 0.00000 0.00001 0.00001 -3.11751 D61 1.06379 0.00000 0.00000 0.00001 0.00001 1.06380 D62 -1.02620 0.00000 0.00000 0.00001 0.00001 -1.02619 D63 1.92715 0.00000 0.00000 0.00005 0.00005 1.92721 D64 -1.24115 0.00000 0.00000 0.00006 0.00006 -1.24109 D65 -2.17874 0.00000 0.00000 0.00006 0.00006 -2.17868 D66 0.93615 0.00000 0.00000 0.00006 0.00006 0.93621 D67 -0.11114 0.00000 0.00000 0.00006 0.00006 -0.11109 D68 3.00374 0.00000 0.00000 0.00006 0.00006 3.00380 D69 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D70 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D71 3.13621 0.00000 0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D74 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D86 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13558 D87 3.13902 -0.00000 0.00000 -0.00001 -0.00001 3.13901 D88 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D89 -3.04736 -0.00000 0.00000 0.00004 0.00004 -3.04732 D90 0.09481 -0.00000 0.00000 0.00004 0.00004 0.09485 D91 0.09872 0.00000 0.00000 0.00004 0.00004 0.09876 D92 -3.04229 0.00000 0.00000 0.00005 0.00005 -3.04225 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 0.00001 0.00001 -3.13666 D102 0.01224 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 -0.00000 0.00000 0.00000 0.00000 -3.12992 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14008 D109 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 -0.00000 -0.00000 3.13215 D112 -0.00596 0.00000 0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 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 0.000081 0.000004 NO Predicted change in Energy=-3.241404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709314 2.571358 2 9 0 -3.564325 -1.101362 1.742734 3 9 0 -7.000669 -1.092403 -1.427707 4 8 0 -0.861642 0.273301 -1.259807 5 7 0 -2.120069 2.033935 0.719836 6 7 0 1.546547 -1.026240 0.237136 7 7 0 -1.816531 2.732700 -0.393831 8 7 0 -3.498968 3.733002 0.722332 9 7 0 8.638049 0.955770 -1.671370 10 6 0 -1.551096 -0.214878 -0.139036 11 6 0 -0.886730 -1.567981 0.262911 12 6 0 -1.421536 0.801586 1.018273 13 6 0 -3.028172 -0.455080 -0.473506 14 6 0 -0.802815 -2.519077 -0.932055 15 6 0 0.476088 -1.389277 0.874510 16 6 0 -3.962144 -0.883076 0.470052 17 6 0 -3.505835 -0.255434 -1.770188 18 6 0 2.646852 -0.972248 1.061828 19 6 0 -5.298111 -1.104208 0.181664 20 6 0 -4.838147 -0.464461 -2.111016 21 6 0 -3.125298 2.640843 1.368277 22 6 0 2.399011 -1.310601 2.369013 23 6 0 -5.713741 -0.885727 -1.123045 24 6 0 3.941197 -0.567678 0.495457 25 6 0 -2.673221 3.739742 -0.348593 26 6 0 5.121317 -0.598950 1.252618 27 6 0 4.005390 -0.136952 -0.837271 28 6 0 6.329452 -0.207905 0.701069 29 6 0 5.208869 0.255732 -1.400028 30 6 0 6.380246 0.223372 -0.632123 31 6 0 7.625011 0.627113 -1.205535 32 1 0 -1.531950 -2.012262 1.027370 33 1 0 -0.362437 1.029532 1.164144 34 1 0 -1.834787 0.404892 1.945646 35 1 0 -0.143719 -2.105491 -1.696706 36 1 0 -1.792623 -2.678765 -1.367346 37 1 0 -0.405910 -3.486486 -0.613689 38 1 0 -1.052399 1.228898 -1.322085 39 1 0 -2.797178 0.066006 -2.525148 40 1 0 -5.986652 -1.434875 0.949999 41 1 0 -5.197101 -0.306529 -3.121698 42 1 0 -3.540178 2.262392 2.292230 43 1 0 3.081812 -1.342878 3.205987 44 1 0 -2.693156 4.502166 -1.115210 45 1 0 5.103102 -0.938100 2.283122 46 1 0 3.092985 -0.114330 -1.422569 47 1 0 7.237089 -0.236702 1.294406 48 1 0 5.248600 0.589101 -2.431637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432246 0.000000 3 F 8.740789 4.675493 0.000000 4 O 4.603989 4.267252 6.291343 0.000000 5 N 5.065653 3.600316 6.181115 2.932995 0.000000 6 N 2.560129 5.328553 8.708099 3.119137 4.800182 7 N 5.924200 4.724375 6.524998 2.776755 1.349319 8 N 7.146117 4.941311 6.337910 4.780575 2.188195 9 N 9.347199 12.836893 15.774153 9.533062 11.073275 10 C 3.855046 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094693 6.361181 2.389481 3.834541 12 C 3.663301 2.955943 6.379399 2.404623 1.447652 13 C 5.009706 2.369991 4.134902 2.417160 2.905841 14 C 3.915601 4.097603 6.379222 2.812163 5.019345 15 C 1.747907 4.142662 7.828808 3.018111 4.299109 16 C 5.222581 1.351158 3.588585 3.733997 3.458986 17 C 6.249035 3.613811 3.609941 2.744414 3.655376 18 C 2.535926 6.249722 9.964281 4.387586 5.646028 19 C 6.528525 2.333015 2.342845 4.863911 4.498613 20 C 7.393884 4.108485 2.353237 4.132970 4.652274 21 C 5.947008 3.786430 6.064087 4.199550 1.341379 22 C 1.711330 5.999782 10.139856 5.129224 5.858993 23 C 7.487969 3.588757 1.338551 4.990483 4.983484 24 C 3.976783 7.627147 11.121975 5.182225 6.599825 25 C 7.065202 5.348270 6.575782 4.016011 2.087414 26 C 4.701655 8.713955 12.424580 6.547434 7.723575 27 C 4.970652 8.055252 11.063220 4.902534 6.682708 28 C 6.075740 9.988501 13.527977 7.469165 8.741889 29 C 6.288123 9.417409 12.283772 6.072155 7.833847 30 C 6.762370 10.309673 13.468969 7.269210 8.795527 31 C 8.187134 11.699622 14.728089 8.494198 10.032586 32 H 2.769450 2.339238 6.064687 3.302164 4.100264 33 H 3.273018 3.889417 7.435484 2.587784 2.072561 34 H 3.395238 2.302450 6.348838 3.352500 2.058586 35 H 4.378005 4.953642 6.936604 2.522885 5.184640 36 H 4.785764 3.911486 5.444624 3.097254 5.164600 37 H 3.825226 4.606206 7.062940 3.842026 5.932258 38 H 5.199064 4.597064 6.386040 0.976439 2.440788 39 H 6.456641 4.490666 4.496179 2.321715 3.855016 40 H 6.931655 2.570472 2.607491 5.836680 5.199623 41 H 8.349401 5.192342 2.596162 4.753846 5.450072 42 H 5.850924 3.408426 6.088316 4.873193 2.131038 43 H 2.446999 6.809595 11.099112 6.173020 6.681570 44 H 8.000549 6.350299 7.067639 4.610710 3.128576 45 H 4.433103 8.685791 12.660779 7.042585 7.965617 46 H 4.898826 7.437281 10.140932 3.976911 6.031656 47 H 6.776345 10.845237 14.520877 8.507264 9.645845 48 H 7.111678 9.897003 12.404835 6.229604 8.143501 6 7 8 9 10 6 N 0.000000 7 N 5.083113 0.000000 8 N 6.952914 2.253224 0.000000 9 N 7.606587 10.681190 12.678723 0.000000 10 C 3.224159 2.970454 4.485746 10.370011 0.000000 11 C 2.492987 4.448786 5.927502 10.041523 1.560074 12 C 3.572204 2.424718 3.605066 10.414087 1.545752 13 C 4.664686 3.411212 4.380834 11.812117 1.533402 14 C 3.019118 5.375730 7.006763 10.087173 2.549144 15 C 1.297660 4.884207 6.485520 8.865571 2.552638 16 C 5.515471 4.292294 4.646112 12.912471 2.575000 17 C 5.490906 3.698250 4.703224 12.204536 2.546234 18 C 1.376119 5.980583 7.747628 6.861637 4.431529 19 C 6.845327 5.212912 5.189203 14.208934 3.864438 20 C 6.825960 4.722364 5.238316 13.557957 3.841315 21 C 6.045917 2.196891 1.322757 12.266020 3.592387 22 C 2.313537 6.461608 7.933199 7.770890 4.805649 23 C 7.387937 5.367776 5.444565 14.479836 4.329657 24 C 2.451807 6.695876 8.596707 5.392259 5.540066 25 C 6.392504 1.322913 1.352325 11.723697 4.116078 26 C 3.740690 7.870477 9.662108 4.830556 6.826808 27 C 2.826852 6.505867 8.586285 4.832318 5.600726 28 C 4.874535 8.729433 10.589101 3.508878 7.925204 29 C 4.211456 7.516917 9.613649 3.510407 6.892655 30 C 5.067721 8.575585 10.571231 2.591161 7.958730 31 C 6.462399 9.707475 11.709232 1.162439 9.276169 32 H 3.327740 4.961397 6.080317 10.932579 2.142768 33 H 2.954616 2.728086 4.164346 9.436860 2.158644 34 H 4.049761 3.300329 3.916926 11.093537 2.193284 35 H 2.785952 5.282412 7.155239 9.300076 2.825148 36 H 4.056508 5.498387 6.956229 11.049941 2.763660 37 H 3.254044 6.380946 7.966993 10.131412 3.498595 38 H 3.777743 1.925350 4.054118 9.700587 1.932044 39 H 5.262239 3.551822 4.948282 11.501523 2.706501 40 H 7.577878 6.046856 5.739978 15.048875 4.727425 41 H 7.568127 5.301550 5.829068 13.968115 4.711479 42 H 6.396349 3.225999 2.151504 12.873484 4.000547 43 H 3.357286 7.318660 8.674086 7.742362 5.824551 44 H 7.096984 2.102348 2.148839 11.886229 4.950528 45 H 4.104011 8.277811 9.912157 5.632105 7.118163 46 H 2.444928 5.767775 7.928203 5.652853 4.819238 47 H 5.841528 9.676545 11.460748 3.490059 8.904348 48 H 4.841164 7.659226 9.815884 3.492967 7.220683 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529566 3.900436 3.069620 0.000000 15 C 1.504414 2.901987 3.869071 2.485099 0.000000 16 C 3.157558 3.097308 1.394914 3.824103 4.485279 17 C 3.565948 3.638283 1.396210 3.623930 4.912814 18 C 3.671426 4.438488 5.901747 4.274161 2.218382 19 C 4.436437 4.399977 2.450150 4.842511 5.822601 20 C 4.739935 4.802973 2.440806 4.679241 6.165204 21 C 4.893589 2.531437 3.603656 6.108210 5.427306 22 C 3.911266 4.569728 6.185964 4.754908 2.436670 23 C 5.068174 5.084810 2.796362 5.178949 6.523632 24 C 4.935946 5.559418 7.037306 5.324603 3.581296 25 C 5.633597 3.473873 4.211665 6.558328 6.141739 26 C 6.165644 6.695173 8.331529 6.599623 4.727127 27 C 5.214507 5.811663 7.050144 5.366781 4.117582 28 C 7.356295 7.822884 9.434292 7.673190 5.973909 29 C 6.576292 7.078729 8.319408 6.637688 5.502616 30 C 7.537836 7.995371 9.434182 7.694631 6.303147 31 C 8.912043 9.317499 10.733001 9.000086 7.713592 32 H 1.094573 2.816028 2.629852 2.151243 2.108007 33 H 2.798960 1.093128 3.462963 4.144950 2.576363 34 H 2.760912 1.090029 2.831257 4.230334 3.115529 35 H 2.163581 4.177921 3.541207 1.090941 2.740123 36 H 2.170765 4.235767 2.696350 1.093023 3.440312 37 H 2.163395 4.699187 4.010653 1.093055 2.718629 38 H 3.219036 2.407516 2.731217 3.776471 3.743814 39 H 3.754065 3.871602 2.129348 3.632917 4.938602 40 H 5.147719 5.083965 3.426218 5.620479 6.463342 41 H 5.623713 5.711582 3.426258 5.385133 7.023326 42 H 5.082389 2.871509 3.911023 6.383700 5.610259 43 H 4.945876 5.446555 7.187403 5.796306 3.496818 44 H 6.481441 4.456799 5.009821 7.273568 6.979412 45 H 6.352644 6.870026 8.599414 6.907728 4.857675 46 H 4.559833 5.213206 6.203660 4.604418 3.708127 47 H 8.296548 8.725026 10.418675 8.649070 6.871380 48 H 7.039592 7.512506 8.569104 6.966286 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636036 6.810998 0.000000 19 C 1.384513 2.782517 7.994657 0.000000 20 C 2.757631 1.391011 8.145551 2.424299 0.000000 21 C 3.731638 4.287562 6.816601 4.489384 4.968122 22 C 6.652302 7.287906 1.372822 8.004548 8.553541 23 C 2.367712 2.385564 8.641799 1.386633 1.385719 24 C 7.909672 7.790310 1.469619 9.260191 9.158670 25 C 4.868465 4.321528 7.245365 5.534895 5.046618 26 C 9.121534 9.147847 2.509726 10.486501 10.512994 27 C 8.108476 7.569866 2.479903 9.408982 8.940795 28 C 10.316306 10.141117 3.778347 11.673619 11.519067 29 C 9.428762 8.737527 3.759335 10.712041 10.097856 30 C 10.459639 9.962883 4.270504 11.781712 11.336339 31 C 11.804677 11.180047 5.699206 13.112165 12.543593 32 H 2.737061 3.848245 4.306415 3.965318 4.814155 33 H 4.134939 4.488027 3.615717 5.466168 5.743750 34 H 2.891693 4.127451 4.771031 4.169367 5.121762 35 H 4.557357 3.838220 4.084243 5.576612 4.990219 36 H 3.362640 2.994981 5.340602 4.143321 3.838151 37 H 4.538616 4.624578 4.295126 5.499225 5.569502 38 H 4.017313 2.902307 4.920625 5.072545 4.221583 39 H 3.350989 1.084197 6.601654 3.866640 2.149059 40 H 2.152548 3.865870 8.646613 1.083406 3.410364 41 H 3.841640 2.165542 8.914745 3.399809 1.084098 42 H 3.659558 4.779526 7.089156 4.344976 5.339385 43 H 7.570605 8.327181 2.219003 8.912160 9.579555 44 H 5.755364 4.870749 7.951376 6.316574 5.500909 45 H 9.244940 9.539871 2.743335 10.612678 10.879393 46 H 7.344918 6.609476 2.665949 8.600227 7.968651 47 H 11.248118 11.171504 4.654609 12.614357 12.548310 48 H 9.768567 8.819914 4.627223 10.996806 10.146686 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034225 8.842609 0.000000 24 C 7.809723 2.537811 9.794822 0.000000 25 C 2.087964 7.656298 5.589231 7.938313 0.000000 26 C 8.860942 3.027166 11.096148 1.402481 9.063275 27 C 7.964126 3.773349 9.752120 1.402074 7.737662 28 C 9.897112 4.409801 12.199399 2.423938 9.886043 29 C 9.100033 4.955236 10.985584 2.424430 8.681658 30 C 10.010052 5.216333 12.154655 2.801100 9.716508 31 C 11.236047 6.621420 13.424522 4.229821 10.792423 32 H 4.930148 4.212457 4.835364 5.685516 6.023397 33 H 3.204902 3.814908 6.126656 4.638910 3.869540 34 H 2.645420 4.587723 5.111639 6.034147 4.133731 35 H 6.388397 4.860802 5.730799 4.884362 6.510187 36 H 6.128448 5.779450 4.318546 6.387755 6.558242 37 H 6.990524 4.636655 5.932661 5.352288 7.578215 38 H 3.678117 5.655572 5.122437 5.609559 3.143101 39 H 4.679338 7.269680 3.373134 7.411566 4.271895 40 H 4.997377 8.505785 2.161841 9.976012 6.280273 41 H 5.756670 9.426399 2.144062 9.831608 5.516556 42 H 1.081222 6.931533 5.128269 8.198089 3.147717 43 H 7.601014 1.080640 9.813830 2.947278 8.460997 44 H 3.133525 8.476923 6.176843 8.503658 1.081383 45 H 9.019553 2.730978 11.340582 2.164019 9.448774 46 H 7.351656 4.035934 8.845518 2.145650 7.018292 47 H 10.754756 5.070999 13.190500 3.407457 10.803971 48 H 9.421844 5.897055 11.138243 3.408125 8.776153 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410781 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136432 8.072411 7.514965 8.387778 33 H 5.721130 4.944113 6.821075 6.181682 7.024261 34 H 7.062249 6.491987 8.281262 7.799287 8.611888 35 H 6.220031 4.672138 7.159058 5.857780 7.008499 36 H 7.680651 6.352853 8.737940 7.591655 8.703950 37 H 6.509317 5.543368 7.605444 6.793251 7.734035 38 H 6.934327 5.261352 7.787765 6.336924 7.532021 39 H 8.798650 7.011779 9.683950 8.086945 9.371948 40 H 11.143487 10.233271 12.379573 11.563756 12.577482 41 H 11.211151 9.483312 12.144329 10.562410 11.853850 42 H 9.180935 8.513884 10.297755 9.705940 10.541549 43 H 2.920386 4.319165 4.255578 5.319332 5.297537 44 H 9.627771 8.152863 10.338815 8.975261 10.043310 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787855 0.000000 33 H 8.341261 3.261744 0.000000 34 H 9.973320 2.603377 1.780095 0.000000 35 H 8.249942 3.058834 4.249784 4.735870 0.000000 36 H 9.982326 2.499368 4.712254 4.526216 1.776515 37 H 9.042547 2.476768 4.853555 4.871828 1.774490 38 H 8.699033 4.031752 2.587881 3.459651 3.476233 39 H 10.520372 4.305854 4.524071 4.585743 3.527402 40 H 13.934686 4.492630 6.144180 4.649090 6.449390 41 H 12.998074 5.792894 6.597536 6.122847 5.550094 42 H 11.813972 4.889327 3.590343 2.545346 6.820993 43 H 6.631971 5.145993 4.654062 5.368063 5.917941 44 H 11.022193 6.955344 4.763076 5.185874 7.106258 45 H 4.580464 6.837737 5.915724 7.074731 6.688121 46 H 4.597402 5.567259 4.465360 5.991444 3.810003 47 H 2.673269 8.950975 7.705394 9.117822 8.180186 48 H 2.674341 8.044108 6.678873 8.328800 6.072730 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977412 4.811925 0.000000 39 H 3.143788 4.689567 2.417423 0.000000 40 H 4.950478 6.148082 6.050199 4.949954 0.000000 41 H 4.505078 6.273576 4.772285 2.500857 4.298288 42 H 6.392298 7.163631 4.507818 5.346335 4.632127 43 H 6.816163 5.599034 6.648997 8.330269 9.345318 44 H 7.241567 8.324757 3.667310 4.655992 7.096525 45 H 7.994176 6.725697 7.455440 9.302801 11.180636 46 H 5.518019 4.926255 4.358735 5.995183 9.476957 47 H 9.725445 8.521581 8.815306 10.740909 13.282377 48 H 7.835208 7.203389 6.429855 8.063306 11.906419 41 42 43 44 45 41 H 0.000000 42 H 6.217345 0.000000 43 H 10.471582 7.594977 0.000000 44 H 5.780942 4.164695 9.283723 0.000000 45 H 11.649255 9.216806 2.258570 10.095879 0.000000 46 H 8.464603 7.965387 4.788840 7.408503 4.295499 47 H 13.195300 11.108132 4.705751 11.263786 2.454265 48 H 10.506713 10.117185 6.341160 8.950784 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758236 0.0626006 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7327464662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000001 0.000002 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2420 921. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2405 713. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 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 0.000000572 -0.000002394 -0.000001333 2 9 0.000000300 -0.000001814 -0.000000128 3 9 -0.000000203 0.000000968 0.000000189 4 8 -0.000000236 0.000001013 0.000000493 5 7 0.000000182 -0.000000729 0.000002325 6 7 -0.000000141 -0.000000445 -0.000001052 7 7 -0.000000395 0.000000248 0.000003050 8 7 -0.000000248 -0.000000894 0.000004086 9 7 -0.000000409 0.000001794 -0.000000460 10 6 -0.000000093 0.000000066 0.000000233 11 6 0.000000165 -0.000000476 -0.000001279 12 6 0.000000183 -0.000001149 0.000001123 13 6 0.000000024 0.000000258 0.000000293 14 6 -0.000000097 0.000000952 -0.000002011 15 6 0.000000276 -0.000000466 -0.000001542 16 6 0.000000221 -0.000000455 -0.000000369 17 6 -0.000000306 0.000001427 0.000000383 18 6 0.000000410 -0.000000767 -0.000001193 19 6 -0.000000169 -0.000000455 -0.000000227 20 6 -0.000000228 0.000001735 0.000000412 21 6 0.000000085 -0.000001323 0.000002833 22 6 0.000000289 -0.000002056 -0.000001584 23 6 -0.000000100 0.000000731 0.000000543 24 6 0.000000036 -0.000000326 -0.000001080 25 6 0.000000035 0.000000257 0.000003822 26 6 0.000000203 -0.000000887 -0.000001325 27 6 -0.000000081 0.000000877 -0.000000712 28 6 0.000000100 -0.000000392 -0.000001163 29 6 -0.000000307 0.000001448 -0.000000593 30 6 -0.000000163 0.000000805 -0.000000722 31 6 -0.000000053 0.000001473 -0.000000666 32 1 0.000000310 -0.000001072 -0.000001481 33 1 0.000000134 -0.000001091 0.000001055 34 1 0.000000337 -0.000001761 0.000000739 35 1 -0.000000194 0.000001475 -0.000001829 36 1 -0.000000097 0.000001126 -0.000002042 37 1 0.000000075 0.000000508 -0.000003049 38 1 -0.000000289 0.000001175 0.000001290 39 1 -0.000000434 0.000002179 0.000000564 40 1 0.000000283 -0.000001127 -0.000000192 41 1 -0.000000498 0.000002604 0.000000639 42 1 0.000000335 -0.000002228 0.000002657 43 1 0.000000591 -0.000002808 -0.000001613 44 1 -0.000000434 0.000000947 0.000004620 45 1 0.000000443 -0.000001855 -0.000001572 46 1 -0.000000209 0.000001404 -0.000000568 47 1 0.000000223 -0.000000891 -0.000001291 48 1 -0.000000428 0.000002390 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004620 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000064 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 108 DE= 1.11D-10 DEPred=-3.24D-11 R=-3.44D+00 Trust test=-3.44D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00054 0.00153 0.00308 0.00380 0.00572 Eigenvalues --- 0.00631 0.00950 0.01244 0.01501 0.01624 Eigenvalues --- 0.01833 0.01943 0.01997 0.02074 0.02084 Eigenvalues --- 0.02137 0.02147 0.02165 0.02177 0.02197 Eigenvalues --- 0.02199 0.02211 0.02212 0.02240 0.02252 Eigenvalues --- 0.02265 0.02277 0.02299 0.02311 0.02477 Eigenvalues --- 0.02519 0.02617 0.02837 0.02934 0.03869 Eigenvalues --- 0.04933 0.04977 0.05514 0.05622 0.05687 Eigenvalues --- 0.05736 0.05859 0.06307 0.06593 0.06904 Eigenvalues --- 0.07521 0.08099 0.08258 0.09391 0.12553 Eigenvalues --- 0.14225 0.14885 0.15845 0.15981 0.15999 Eigenvalues --- 0.16002 0.16004 0.16009 0.16014 0.16034 Eigenvalues --- 0.16062 0.16080 0.16140 0.17023 0.17235 Eigenvalues --- 0.17779 0.18904 0.20250 0.21935 0.22383 Eigenvalues --- 0.22737 0.23302 0.23512 0.24035 0.24242 Eigenvalues --- 0.24549 0.24725 0.24957 0.25016 0.25150 Eigenvalues --- 0.25450 0.25793 0.25831 0.26608 0.27522 Eigenvalues --- 0.28632 0.29254 0.29875 0.30988 0.32013 Eigenvalues --- 0.32465 0.32903 0.34412 0.34462 0.34482 Eigenvalues --- 0.34564 0.34783 0.35005 0.35270 0.35403 Eigenvalues --- 0.35426 0.35454 0.35503 0.35520 0.35569 Eigenvalues --- 0.35654 0.35680 0.35873 0.36044 0.36215 Eigenvalues --- 0.37427 0.41435 0.42100 0.42567 0.42995 Eigenvalues --- 0.43201 0.44861 0.45772 0.45957 0.46538 Eigenvalues --- 0.46812 0.47567 0.47689 0.47844 0.48103 Eigenvalues --- 0.48931 0.49927 0.50117 0.50952 0.53016 Eigenvalues --- 0.53518 0.55010 0.56629 0.57576 0.62021 Eigenvalues --- 0.66015 0.67074 1.26707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-8.16555038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39967 0.60033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 0.00000 -0.00000 2.05986 R24 2.63601 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63845 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R32 2.59426 0.00000 -0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 -0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 -0.00000 0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R47 2.64965 0.00000 -0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 -0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 -0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 -0.00000 0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 -0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 0.00000 1.87368 A21 1.94442 0.00000 -0.00000 0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 -0.00000 0.00000 1.89467 A25 1.94538 -0.00000 0.00000 -0.00000 0.00000 1.94539 A26 1.90676 0.00000 -0.00000 0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 -0.00000 -0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 -0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 -0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 0.00000 -0.00000 1.89180 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.718610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709273 2.571362 2 9 0 -3.564332 -1.101385 1.742721 3 9 0 -7.000656 -1.092415 -1.427742 4 8 0 -0.861641 0.273335 -1.259786 5 7 0 -2.120097 2.033935 0.719869 6 7 0 1.546555 -1.026234 0.237132 7 7 0 -1.816555 2.732718 -0.393786 8 7 0 -3.499020 3.732981 0.722369 9 7 0 8.638073 0.955692 -1.671400 10 6 0 -1.551098 -0.214864 -0.139025 11 6 0 -0.886724 -1.567966 0.262908 12 6 0 -1.421553 0.801589 1.018295 13 6 0 -3.028171 -0.455072 -0.473508 14 6 0 -0.802802 -2.519050 -0.932068 15 6 0 0.476094 -1.389259 0.874508 16 6 0 -3.962144 -0.883087 0.470039 17 6 0 -3.505827 -0.255414 -1.770190 18 6 0 2.646859 -0.972232 1.061826 19 6 0 -5.298108 -1.104226 0.181641 20 6 0 -4.838134 -0.464447 -2.111029 21 6 0 -3.125342 2.640819 1.368305 22 6 0 2.399012 -1.310567 2.369015 23 6 0 -5.713732 -0.885733 -1.123069 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673260 3.739747 -0.348546 26 6 0 5.121315 -0.598888 1.252632 27 6 0 4.005414 -0.137032 -0.837302 28 6 0 6.329454 -0.207864 0.701077 29 6 0 5.208897 0.255633 -1.400064 30 6 0 6.380263 0.223332 -0.632141 31 6 0 7.625032 0.627053 -1.205559 32 1 0 -1.531941 -2.012259 1.027362 33 1 0 -0.362457 1.029543 1.164173 34 1 0 -1.834804 0.404882 1.945663 35 1 0 -0.143714 -2.105449 -1.696717 36 1 0 -1.792610 -2.678744 -1.367357 37 1 0 -0.405885 -3.486457 -0.613714 38 1 0 -1.052405 1.228931 -1.322055 39 1 0 -2.797168 0.066041 -2.525142 40 1 0 -5.986650 -1.434908 0.949968 41 1 0 -5.197084 -0.306506 -3.121711 42 1 0 -3.540227 2.262351 2.292248 43 1 0 3.081811 -1.342837 3.205991 44 1 0 -2.693196 4.502181 -1.115152 45 1 0 5.103089 -0.937971 2.283158 46 1 0 3.093018 -0.114455 -1.422615 47 1 0 7.237082 -0.236613 1.294430 48 1 0 5.248639 0.588939 -2.431693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432248 0.000000 3 F 8.740791 4.675493 0.000000 4 O 4.603972 4.267252 6.291342 0.000000 5 N 5.065627 3.600315 6.181113 2.932994 0.000000 6 N 2.560129 5.328565 8.708100 3.119143 4.800208 7 N 5.924173 4.724376 6.524999 2.776758 1.349319 8 N 7.146093 4.941303 6.337893 4.780572 2.188195 9 N 9.347201 12.836919 15.774155 9.533080 11.073346 10 C 3.855033 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361181 2.389480 3.834542 12 C 3.663277 2.955943 6.379400 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417159 2.905839 14 C 3.915613 4.097599 6.379214 2.812165 5.019345 15 C 1.747908 4.142669 7.828810 3.018106 4.299112 16 C 5.222580 1.351158 3.588586 3.733996 3.458984 17 C 6.249029 3.613811 3.609941 2.744413 3.655373 18 C 2.535926 6.249735 9.964283 4.387584 5.646046 19 C 6.528528 2.333015 2.342845 4.863911 4.498611 20 C 7.393881 4.108485 2.353237 4.132969 4.652270 21 C 5.946986 3.786422 6.064073 4.199546 1.341379 22 C 1.711330 5.999790 10.139858 5.129211 5.858986 23 C 7.487969 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627164 11.121977 5.182230 6.599859 25 C 7.065175 5.348267 6.575775 4.016010 2.087414 26 C 4.701655 8.713963 12.424579 6.547426 7.723577 27 C 4.970653 8.055281 11.063226 4.902563 6.682795 28 C 6.075740 9.988514 13.527977 7.469163 8.741906 29 C 6.288125 9.417438 12.283778 6.072185 7.833940 30 C 6.762371 10.309696 13.468971 7.269224 8.795586 31 C 8.187135 11.699646 14.728092 8.494214 10.032653 32 H 2.769453 2.339241 6.064693 3.302164 4.100264 33 H 3.272990 3.889419 7.435484 2.587782 2.072560 34 H 3.395217 2.302453 6.348841 3.352500 2.058586 35 H 4.378019 4.953636 6.936587 2.522883 5.184638 36 H 4.785773 3.911476 5.444615 3.097264 5.164600 37 H 3.825248 4.606207 7.062938 3.842025 5.932258 38 H 5.199042 4.597064 6.386040 0.976439 2.440788 39 H 6.456632 4.490666 4.496179 2.321715 3.855013 40 H 6.931659 2.570471 2.607492 5.836679 5.199621 41 H 8.349398 5.192342 2.596162 4.753845 5.450069 42 H 5.850904 3.408413 6.088296 4.873188 2.131038 43 H 2.446997 6.809602 11.099114 6.173005 6.681559 44 H 8.000522 6.350297 7.067633 4.610711 3.128576 45 H 4.433104 8.685791 12.660777 7.042565 7.965583 46 H 4.898828 7.437317 10.140941 3.976961 6.031780 47 H 6.776345 10.845245 14.520875 8.507254 9.645843 48 H 7.111680 9.897040 12.404842 6.229647 8.143624 6 7 8 9 10 6 N 0.000000 7 N 5.083137 0.000000 8 N 6.952943 2.253224 0.000000 9 N 7.606587 10.681263 12.678821 0.000000 10 C 3.224170 2.970455 4.485742 10.370033 0.000000 11 C 2.492986 4.448788 5.927499 10.041521 1.560074 12 C 3.572229 2.424718 3.605066 10.414139 1.545752 13 C 4.664691 3.411213 4.380823 11.812131 1.533402 14 C 3.019107 5.375733 7.006757 10.087149 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292294 4.646100 12.912488 2.575000 17 C 5.490907 3.698250 4.703211 12.204542 2.546233 18 C 1.376119 5.980595 7.747651 6.861637 4.431534 19 C 6.845332 5.212913 5.189189 14.208947 3.864437 20 C 6.825959 4.722364 5.238299 13.557958 3.841314 21 C 6.045945 2.196891 1.322757 12.266108 3.592383 22 C 2.313537 6.461596 7.933196 7.770892 4.805643 23 C 7.387939 5.367776 5.444548 14.479842 4.329657 24 C 2.451807 6.695907 8.596751 5.392259 5.540077 25 C 6.392529 1.322913 1.352326 11.723786 4.116077 26 C 3.740692 7.870472 9.662114 4.830556 6.826806 27 C 2.826850 6.505958 8.586391 4.832318 5.600757 28 C 4.874536 8.729445 10.589128 3.508879 7.925209 29 C 4.211454 7.517016 9.613766 3.510407 6.892686 30 C 5.067721 8.575644 10.571309 2.591161 7.958748 31 C 6.462399 9.707542 11.709323 1.162439 9.276189 32 H 3.327738 4.961398 6.080313 10.932577 2.142769 33 H 2.954649 2.728084 4.164349 9.436920 2.158644 34 H 4.049785 3.300329 3.916926 11.093588 2.193285 35 H 2.785945 5.282413 7.155231 9.300054 2.825146 36 H 4.056501 5.498394 6.956221 11.049920 2.763663 37 H 3.254021 6.380948 7.966988 10.131365 3.498595 38 H 3.777754 1.925353 4.054117 9.700622 1.932045 39 H 5.262238 3.551823 4.948270 11.501525 2.706502 40 H 7.577884 6.046856 5.739964 15.048890 4.727424 41 H 7.568124 5.301550 5.829050 13.968111 4.711478 42 H 6.396377 3.225999 2.151505 12.873572 4.000540 43 H 3.357286 7.318643 8.674079 7.742366 5.824543 44 H 7.097009 2.102349 2.148838 11.886322 4.950528 45 H 4.104016 8.277769 9.912121 5.632105 7.118150 46 H 2.444923 5.767910 7.928347 5.652853 4.819284 47 H 5.841530 9.676535 11.460751 3.490060 8.904346 48 H 4.841161 7.659362 9.816041 3.492966 7.220724 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824097 4.485282 17 C 3.565948 3.638282 1.396210 3.623926 4.912812 18 C 3.671426 4.438503 5.901750 4.274157 2.218382 19 C 4.436437 4.399977 2.450151 4.842504 5.822604 20 C 4.739935 4.802972 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603645 6.108204 5.427311 22 C 3.911266 4.569723 6.185961 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935946 5.559447 7.037313 5.324592 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141741 26 C 6.165646 6.695176 8.331528 6.599629 4.727129 27 C 5.214503 5.811732 7.050164 5.366743 4.117580 28 C 7.356296 7.822899 9.434294 7.673189 5.973910 29 C 6.576289 7.078800 8.319429 6.637651 5.502615 30 C 7.537835 7.995415 9.434194 7.694612 6.303147 31 C 8.912042 9.317548 10.733015 9.000064 7.713593 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576368 34 H 2.760915 1.090029 2.831259 4.230335 3.115535 35 H 2.163581 4.177923 3.541197 1.090941 2.740126 36 H 2.170765 4.235769 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093056 2.718627 38 H 3.219036 2.407516 2.731217 3.776473 3.743810 39 H 3.754065 3.871601 2.129349 3.632916 4.938599 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623712 5.711581 3.426257 5.385128 7.023323 42 H 5.082385 2.871508 3.911010 6.383690 5.610265 43 H 4.945875 5.446546 7.187399 5.796311 3.496817 44 H 6.481442 4.456799 5.009818 7.273568 6.979413 45 H 6.352650 6.870000 8.599406 6.907752 4.857679 46 H 4.559827 5.213303 6.203690 4.604360 3.708125 47 H 8.296550 8.725026 10.418672 8.649078 6.871382 48 H 7.039588 7.512597 8.569132 6.966234 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810997 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731627 4.287550 6.816625 4.489371 4.968108 22 C 6.652305 7.287900 1.372822 8.004552 8.553537 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909682 7.790311 1.469619 9.260199 9.158669 25 C 4.868460 4.321522 7.245382 5.534890 5.046611 26 C 9.121538 9.147841 2.509727 10.486504 10.512988 27 C 8.108497 7.569876 2.479903 9.408998 8.940801 28 C 10.316313 10.141113 3.778348 11.673624 11.519063 29 C 9.428784 8.737538 3.759335 10.712057 10.097862 30 C 10.459654 9.962888 4.270505 11.781724 11.336340 31 C 11.804694 11.180052 5.699207 13.112178 12.543595 32 H 2.737065 3.848250 4.306415 3.965323 4.814160 33 H 4.134940 4.488026 3.615737 5.466169 5.743748 34 H 2.891696 4.127453 4.771049 4.169371 5.121765 35 H 4.557347 3.838207 4.084243 5.576599 4.990203 36 H 3.362630 2.994982 5.340599 4.143310 3.838147 37 H 4.538616 4.624578 4.295114 5.499224 5.569500 38 H 4.017313 2.902306 4.920626 5.072545 4.221582 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399808 1.084098 42 H 3.659541 4.779511 7.089182 4.344957 5.339367 43 H 7.570608 8.327174 2.219003 8.912165 9.579551 44 H 5.755361 4.870745 7.951391 6.316569 5.500903 45 H 9.244937 9.539861 2.743336 10.612677 10.879385 46 H 7.344947 6.609495 2.665949 8.600249 7.968663 47 H 11.248120 11.171496 4.654609 12.614358 12.548303 48 H 9.768595 8.819931 4.627223 10.996827 10.146697 21 22 23 24 25 21 C 0.000000 22 C 6.865374 0.000000 23 C 5.034210 8.842610 0.000000 24 C 7.809765 2.537811 9.794825 0.000000 25 C 2.087964 7.656288 5.589224 7.938351 0.000000 26 C 8.860950 3.027165 11.096147 1.402481 9.063274 27 C 7.964223 3.773351 9.752129 1.402074 7.737763 28 C 9.897139 4.409801 12.199400 2.423938 9.886061 29 C 9.100139 4.955239 10.985594 2.424430 8.681771 30 C 10.010123 5.216334 12.154660 2.801100 9.716578 31 C 11.236128 6.621422 13.424528 4.229822 10.792505 32 H 4.930143 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814901 6.126655 4.638946 3.869539 34 H 2.645420 4.587722 5.111642 6.034176 4.133731 35 H 6.388390 4.860810 5.730784 4.884354 6.510184 36 H 6.128440 5.779454 4.318537 6.387747 6.558243 37 H 6.990520 4.636660 5.932660 5.352263 7.578214 38 H 3.678115 5.655557 5.122437 5.609571 3.143102 39 H 4.679328 7.269671 3.373134 7.411564 4.271890 40 H 4.997364 8.505792 2.161842 9.976022 6.280267 41 H 5.756655 9.426393 2.144062 9.831604 5.516548 42 H 1.081222 6.931536 5.128249 8.198133 3.147717 43 H 7.601011 1.080640 9.813831 2.947279 8.460983 44 H 3.133525 8.476912 6.176837 8.503694 1.081383 45 H 9.019522 2.730976 11.340579 2.164020 9.448731 46 H 7.351787 4.035937 8.845532 2.145650 7.018437 47 H 10.754762 5.070998 13.190498 3.407457 10.803966 48 H 9.421983 5.897058 11.138256 3.408126 8.776308 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136428 8.072412 7.514960 8.387776 33 H 5.721133 4.944198 6.821093 6.181766 7.024314 34 H 7.062255 6.492050 8.281278 7.799352 8.611932 35 H 6.220042 4.672101 7.159061 5.857743 7.008483 36 H 7.680658 6.352822 8.737940 7.591623 8.703933 37 H 6.509319 5.543302 7.605435 6.793185 7.733995 38 H 6.934318 5.261404 7.787766 6.336979 7.532050 39 H 8.798641 7.011788 9.683943 8.086954 9.371950 40 H 11.143493 10.233287 12.379581 11.563774 12.577495 41 H 11.211143 9.483313 12.144321 10.562410 11.853846 42 H 9.180948 8.513978 10.297786 9.706043 10.541621 43 H 2.920385 4.319170 4.255578 5.319337 5.297540 44 H 9.627767 8.152967 10.338831 8.975379 10.043382 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341319 3.261744 0.000000 34 H 9.973367 2.603377 1.780094 0.000000 35 H 8.249922 3.058834 4.249791 4.735872 0.000000 36 H 9.982307 2.499366 4.712258 4.526216 1.776515 37 H 9.042503 2.476770 4.853558 4.871831 1.774490 38 H 8.699066 4.031752 2.587878 3.459651 3.476231 39 H 10.520375 4.305859 4.524069 4.585745 3.527389 40 H 13.934700 4.492634 6.144181 4.649093 6.449378 41 H 12.998070 5.792899 6.597534 6.122849 5.550077 42 H 11.814054 4.889319 3.590347 2.545345 6.820984 43 H 6.631975 5.145994 4.654051 5.368059 5.917950 44 H 11.022279 6.955344 4.763075 5.185874 7.106255 45 H 4.580463 6.837744 5.915693 7.074710 6.688151 46 H 4.597401 5.567251 4.465479 5.991530 3.809938 47 H 2.673269 8.950977 7.705394 9.117825 8.180199 48 H 2.674341 8.044101 6.678980 8.328883 6.072676 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143796 4.689567 2.417422 0.000000 40 H 4.950464 6.148081 6.050199 4.949954 0.000000 41 H 4.505077 6.273574 4.772284 2.500857 4.298288 42 H 6.392284 7.163624 4.507816 5.346323 4.632108 43 H 6.816167 5.599042 6.648980 8.330259 9.345325 44 H 7.241571 8.324757 3.667311 4.655988 7.096520 45 H 7.994199 6.725730 7.455410 9.302787 11.180638 46 H 5.517970 4.926159 4.358822 5.995201 9.476978 47 H 9.725454 8.521586 8.815294 10.740898 13.282381 48 H 7.835162 7.203301 6.429934 8.063322 11.906440 41 42 43 44 45 41 H 0.000000 42 H 6.217327 0.000000 43 H 10.471576 7.594979 0.000000 44 H 5.780935 4.164695 9.283708 0.000000 45 H 11.649246 9.216781 2.258562 10.095832 0.000000 46 H 8.464609 7.965510 4.788845 7.408653 4.295500 47 H 13.195290 11.108143 4.705749 11.263777 2.454264 48 H 10.506716 10.117317 6.341166 8.950949 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320592732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3382 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000454 -0.000002315 -0.000001672 2 9 0.000000274 -0.000001740 -0.000000444 3 9 -0.000000237 0.000000967 0.000000236 4 8 -0.000000148 0.000001029 0.000000411 5 7 0.000000124 -0.000000823 0.000002242 6 7 0.000000039 -0.000000178 -0.000001138 7 7 -0.000000192 0.000000221 0.000002956 8 7 -0.000000016 -0.000000688 0.000003981 9 7 -0.000000295 0.000001887 -0.000000459 10 6 -0.000000009 0.000000037 0.000000197 11 6 0.000000137 -0.000000363 -0.000001112 12 6 0.000000138 -0.000000945 0.000001086 13 6 -0.000000145 0.000000275 0.000000039 14 6 -0.000000063 0.000000749 -0.000002109 15 6 0.000000169 -0.000000749 -0.000001165 16 6 0.000000130 -0.000000625 0.000000107 17 6 -0.000000261 0.000001428 0.000000457 18 6 0.000000165 -0.000000895 -0.000001210 19 6 0.000000169 -0.000000406 0.000000044 20 6 -0.000000341 0.000001699 0.000000452 21 6 0.000000158 -0.000001440 0.000002904 22 6 0.000000474 -0.000002067 -0.000001458 23 6 -0.000000120 0.000000802 0.000000149 24 6 0.000000114 -0.000000290 -0.000001073 25 6 -0.000000347 0.000000186 0.000003995 26 6 0.000000361 -0.000000942 -0.000001260 27 6 -0.000000104 0.000000973 -0.000000879 28 6 0.000000103 -0.000000417 -0.000001127 29 6 -0.000000236 0.000001480 -0.000000510 30 6 -0.000000069 0.000000856 -0.000000792 31 6 -0.000000364 0.000001323 -0.000000614 32 1 0.000000305 -0.000000988 -0.000001518 33 1 0.000000137 -0.000001096 0.000001084 34 1 0.000000300 -0.000001841 0.000000719 35 1 -0.000000182 0.000001521 -0.000001822 36 1 -0.000000096 0.000001162 -0.000002034 37 1 0.000000025 0.000000539 -0.000003013 38 1 -0.000000305 0.000001175 0.000001340 39 1 -0.000000405 0.000002146 0.000000610 40 1 0.000000199 -0.000001136 -0.000000214 41 1 -0.000000517 0.000002591 0.000000643 42 1 0.000000273 -0.000002207 0.000002728 43 1 0.000000607 -0.000002801 -0.000001647 44 1 -0.000000369 0.000000870 0.000004615 45 1 0.000000416 -0.000001891 -0.000001616 46 1 -0.000000216 0.000001412 -0.000000530 47 1 0.000000216 -0.000000905 -0.000001319 48 1 -0.000000452 0.000002417 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004615 RMS 0.000001254 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 0.000000036 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= -1.46D-11 DEPred=-4.72D-11 R= 3.08D-01 Trust test= 3.08D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00095 0.00231 0.00306 0.00354 0.00478 Eigenvalues --- 0.00601 0.00943 0.01196 0.01465 0.01635 Eigenvalues --- 0.01834 0.01935 0.01969 0.02073 0.02086 Eigenvalues --- 0.02133 0.02140 0.02152 0.02175 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02250 Eigenvalues --- 0.02267 0.02277 0.02292 0.02308 0.02457 Eigenvalues --- 0.02517 0.02635 0.02834 0.02956 0.03830 Eigenvalues --- 0.04636 0.04940 0.05483 0.05606 0.05682 Eigenvalues --- 0.05725 0.05832 0.06360 0.06548 0.06778 Eigenvalues --- 0.07229 0.08092 0.08271 0.09293 0.11676 Eigenvalues --- 0.13293 0.14217 0.15867 0.15945 0.15984 Eigenvalues --- 0.16001 0.16003 0.16008 0.16011 0.16029 Eigenvalues --- 0.16050 0.16073 0.16114 0.16917 0.17248 Eigenvalues --- 0.17624 0.18875 0.19780 0.21929 0.22339 Eigenvalues --- 0.22695 0.23179 0.23503 0.23782 0.24214 Eigenvalues --- 0.24524 0.24726 0.24956 0.24988 0.25063 Eigenvalues --- 0.25276 0.25787 0.25817 0.26630 0.27535 Eigenvalues --- 0.28505 0.29256 0.29849 0.30896 0.31787 Eigenvalues --- 0.32401 0.32713 0.34369 0.34448 0.34471 Eigenvalues --- 0.34549 0.34782 0.34891 0.35260 0.35347 Eigenvalues --- 0.35409 0.35426 0.35478 0.35521 0.35559 Eigenvalues --- 0.35638 0.35710 0.35882 0.36028 0.36204 Eigenvalues --- 0.37145 0.41212 0.42088 0.42389 0.42800 Eigenvalues --- 0.42988 0.44795 0.45589 0.45761 0.46505 Eigenvalues --- 0.46796 0.47376 0.47476 0.47725 0.47964 Eigenvalues --- 0.48902 0.49260 0.50035 0.50916 0.52495 Eigenvalues --- 0.53553 0.54833 0.56139 0.57414 0.61929 Eigenvalues --- 0.65967 0.66521 1.25817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.91825898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65318 0.34682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.347276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709267 2.571367 2 9 0 -3.564334 -1.101380 1.742723 3 9 0 -7.000655 -1.092419 -1.427744 4 8 0 -0.861640 0.273332 -1.259786 5 7 0 -2.120098 2.033936 0.719864 6 7 0 1.546555 -1.026233 0.237135 7 7 0 -1.816556 2.732717 -0.393791 8 7 0 -3.499023 3.732982 0.722359 9 7 0 8.638072 0.955694 -1.671401 10 6 0 -1.551098 -0.214864 -0.139024 11 6 0 -0.886723 -1.567966 0.262913 12 6 0 -1.421554 0.801592 1.018295 13 6 0 -3.028170 -0.455074 -0.473507 14 6 0 -0.802802 -2.519052 -0.932060 15 6 0 0.476094 -1.389256 0.874512 16 6 0 -3.962145 -0.883086 0.470040 17 6 0 -3.505825 -0.255419 -1.770190 18 6 0 2.646859 -0.972231 1.061828 19 6 0 -5.298109 -1.104226 0.181641 20 6 0 -4.838132 -0.464453 -2.111030 21 6 0 -3.125345 2.640822 1.368298 22 6 0 2.399014 -1.310563 2.369018 23 6 0 -5.713731 -0.885736 -1.123070 24 6 0 3.941207 -0.567678 0.495452 25 6 0 -2.673261 3.739746 -0.348555 26 6 0 5.121321 -0.598915 1.252624 27 6 0 4.005409 -0.137005 -0.837294 28 6 0 6.329459 -0.207890 0.701068 29 6 0 5.208892 0.255660 -1.400056 30 6 0 6.380263 0.223334 -0.632141 31 6 0 7.625031 0.627054 -1.205560 32 1 0 -1.531940 -2.012257 1.027368 33 1 0 -0.362458 1.029547 1.164173 34 1 0 -1.834806 0.404887 1.945663 35 1 0 -0.143713 -2.105453 -1.696711 36 1 0 -1.792610 -2.678747 -1.367349 37 1 0 -0.405885 -3.486459 -0.613704 38 1 0 -1.052405 1.228928 -1.322057 39 1 0 -2.797165 0.066034 -2.525143 40 1 0 -5.986651 -1.434906 0.949968 41 1 0 -5.197081 -0.306514 -3.121713 42 1 0 -3.540231 2.262356 2.292242 43 1 0 3.081814 -1.342831 3.205993 44 1 0 -2.693197 4.502178 -1.115163 45 1 0 5.103098 -0.938021 2.283142 46 1 0 3.093009 -0.114409 -1.422600 47 1 0 7.237091 -0.236660 1.294414 48 1 0 5.248630 0.588987 -2.431678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603971 4.267253 6.291342 0.000000 5 N 5.065629 3.600315 6.181113 2.932995 0.000000 6 N 2.560129 5.328567 8.708099 3.119141 4.800209 7 N 5.924175 4.724375 6.524999 2.776758 1.349319 8 N 7.146095 4.941302 6.337892 4.780572 2.188195 9 N 9.347200 12.836920 15.774154 9.533078 11.073345 10 C 3.855034 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663279 2.955944 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417159 2.905839 14 C 3.915613 4.097599 6.379213 2.812165 5.019345 15 C 1.747908 4.142671 7.828810 3.018105 4.299113 16 C 5.222583 1.351158 3.588586 3.733996 3.458984 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249738 9.964283 4.387583 5.646048 19 C 6.528530 2.333015 2.342845 4.863910 4.498611 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946988 3.786421 6.064072 4.199546 1.341379 22 C 1.711330 5.999794 10.139860 5.129211 5.858989 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627166 11.121977 5.182229 6.599861 25 C 7.065177 5.348267 6.575774 4.016010 2.087414 26 C 4.701655 8.713970 12.424581 6.547430 7.723592 27 C 4.970653 8.055279 11.063222 4.902555 6.682781 28 C 6.075740 9.988520 13.527978 7.469166 8.741919 29 C 6.288124 9.417437 12.283774 6.072178 7.833927 30 C 6.762371 10.309697 13.468970 7.269223 8.795586 31 C 8.187135 11.699648 14.728090 8.494213 10.032652 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272991 3.889419 7.435485 2.587782 2.072560 34 H 3.395220 2.302454 6.348842 3.352500 2.058586 35 H 4.378018 4.953636 6.936586 2.522883 5.184638 36 H 4.785773 3.911475 5.444614 3.097264 5.164600 37 H 3.825247 4.606208 7.062937 3.842025 5.932258 38 H 5.199043 4.597064 6.386039 0.976439 2.440789 39 H 6.456632 4.490666 4.496179 2.321714 3.855014 40 H 6.931662 2.570471 2.607492 5.836679 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450069 42 H 5.850907 3.408412 6.088296 4.873188 2.131038 43 H 2.446998 6.809606 11.099117 6.173005 6.681562 44 H 8.000523 6.350296 7.067632 4.610711 3.128576 45 H 4.433103 8.685800 12.660780 7.042572 7.965609 46 H 4.898828 7.437311 10.140936 3.976946 6.031751 47 H 6.776344 10.845253 14.520877 8.507260 9.645864 48 H 7.111679 9.897035 12.404837 6.229637 8.143601 6 7 8 9 10 6 N 0.000000 7 N 5.083137 0.000000 8 N 6.952944 2.253224 0.000000 9 N 7.606587 10.681261 12.678820 0.000000 10 C 3.224169 2.970456 4.485742 10.370032 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572230 2.424718 3.605066 10.414139 1.545752 13 C 4.664691 3.411213 4.380823 11.812130 1.533402 14 C 3.019106 5.375733 7.006757 10.087149 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292294 4.646099 12.912488 2.575000 17 C 5.490906 3.698250 4.703210 12.204540 2.546233 18 C 1.376119 5.980597 7.747654 6.861637 4.431534 19 C 6.845332 5.212913 5.189187 14.208947 3.864437 20 C 6.825958 4.722365 5.238298 13.557956 3.841314 21 C 6.045946 2.196891 1.322757 12.266107 3.592383 22 C 2.313537 6.461599 7.933201 7.770891 4.805644 23 C 7.387939 5.367776 5.444547 14.479840 4.329657 24 C 2.451807 6.695909 8.596754 5.392259 5.540077 25 C 6.392530 1.322913 1.352326 11.723785 4.116077 26 C 3.740691 7.870488 9.662134 4.830556 6.826811 27 C 2.826851 6.505942 8.586374 4.832318 5.600751 28 C 4.874536 8.729459 10.589145 3.508879 7.925212 29 C 4.211456 7.517000 9.613750 3.510406 6.892681 30 C 5.067721 8.575643 10.571310 2.591161 7.958748 31 C 6.462399 9.707541 11.709323 1.162439 9.276189 32 H 3.327738 4.961399 6.080314 10.932577 2.142769 33 H 2.954650 2.728084 4.164349 9.436920 2.158644 34 H 4.049786 3.300329 3.916926 11.093589 2.193285 35 H 2.785944 5.282413 7.155231 9.300055 2.825146 36 H 4.056500 5.498393 6.956220 11.049920 2.763662 37 H 3.254021 6.380948 7.966988 10.131367 3.498595 38 H 3.777754 1.925353 4.054117 9.700621 1.932045 39 H 5.262236 3.551823 4.948271 11.501523 2.706501 40 H 7.577885 6.046856 5.739963 15.048890 4.727424 41 H 7.568123 5.301550 5.829050 13.968108 4.711478 42 H 6.396379 3.225999 2.151504 12.873573 4.000540 43 H 3.357286 7.318645 8.674083 7.742364 5.824544 44 H 7.097009 2.102349 2.148838 11.886320 4.950528 45 H 4.104014 8.277796 9.912154 5.632105 7.118158 46 H 2.444926 5.767876 7.928313 5.652853 4.819273 47 H 5.841529 9.676557 11.460778 3.490059 8.904352 48 H 4.841163 7.659335 9.816011 3.492966 7.220716 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438506 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450150 4.842504 5.822605 20 C 4.739935 4.802972 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603645 6.108203 5.427311 22 C 3.911266 4.569726 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523634 24 C 4.935945 5.559449 7.037313 5.324591 3.581296 25 C 5.633597 3.473874 4.211660 6.558326 6.141741 26 C 6.165645 6.695188 8.331531 6.599621 4.727128 27 C 5.214505 5.811721 7.050159 5.366751 4.117581 28 C 7.356295 7.822909 9.434297 7.673183 5.973910 29 C 6.576291 7.078791 8.319424 6.637658 5.502616 30 C 7.537835 7.995416 9.434194 7.694612 6.303147 31 C 8.912042 9.317548 10.733014 9.000064 7.713593 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731217 3.776473 3.743810 39 H 3.754065 3.871601 2.129349 3.632914 4.938598 40 H 5.147720 5.083965 3.426217 5.620471 6.463347 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911009 6.383690 5.610266 43 H 4.945876 5.446549 7.187401 5.796311 3.496818 44 H 6.481442 4.456799 5.009818 7.273568 6.979413 45 H 6.352646 6.870021 8.599412 6.907738 4.857677 46 H 4.559830 5.213282 6.203682 4.604376 3.708127 47 H 8.296549 8.725041 10.418677 8.649068 6.871381 48 H 7.039590 7.512581 8.569126 6.966246 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287549 6.816628 4.489370 4.968108 22 C 6.652308 7.287901 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790309 1.469619 9.260200 9.158668 25 C 4.868459 4.321521 7.245384 5.534888 5.046610 26 C 9.121542 9.147843 2.509726 10.486508 10.512989 27 C 8.108494 7.569871 2.479904 9.408995 8.940797 28 C 10.316316 10.141114 3.778347 11.673627 11.519064 29 C 9.428781 8.737533 3.759335 10.712054 10.097858 30 C 10.459654 9.962886 4.270505 11.781724 11.336338 31 C 11.804694 11.180050 5.699207 13.112177 12.543592 32 H 2.737067 3.848251 4.306414 3.965325 4.814161 33 H 4.134940 4.488026 3.615740 5.466169 5.743749 34 H 2.891696 4.127453 4.771052 4.169371 5.121765 35 H 4.557347 3.838205 4.084241 5.576598 4.990201 36 H 3.362630 2.994980 5.340597 4.143309 3.838146 37 H 4.538616 4.624577 4.295112 5.499224 5.569499 38 H 4.017312 2.902305 4.920627 5.072545 4.221581 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659540 4.779511 7.089185 4.344956 5.339367 43 H 7.570611 8.327175 2.219003 8.912168 9.579552 44 H 5.755360 4.870744 7.951393 6.316568 5.500902 45 H 9.244944 9.539864 2.743336 10.612683 10.879388 46 H 7.344940 6.609486 2.665950 8.600243 7.968655 47 H 11.248126 11.171499 4.654609 12.614363 12.548305 48 H 9.768589 8.819924 4.627223 10.996822 10.146690 21 22 23 24 25 21 C 0.000000 22 C 6.865379 0.000000 23 C 5.034209 8.842612 0.000000 24 C 7.809768 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589223 7.938352 0.000000 26 C 8.860968 3.027165 11.096149 1.402481 9.063292 27 C 7.964208 3.773350 9.752125 1.402074 7.737745 28 C 9.897155 4.409801 12.199401 2.423938 9.886077 29 C 9.100125 4.955238 10.985590 2.424430 8.681754 30 C 10.010124 5.216334 12.154659 2.801100 9.716578 31 C 11.236128 6.621421 13.424526 4.229821 10.792504 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814904 6.126655 4.638948 3.869540 34 H 2.645420 4.587726 5.111642 6.034179 4.133731 35 H 6.388390 4.860809 5.730783 4.884353 6.510184 36 H 6.128438 5.779453 4.318536 6.387745 6.558242 37 H 6.990519 4.636659 5.932659 5.352262 7.578214 38 H 3.678115 5.655559 5.122436 5.609572 3.143102 39 H 4.679328 7.269670 3.373134 7.411561 4.271890 40 H 4.997363 8.505795 2.161842 9.976023 6.280266 41 H 5.756655 9.426394 2.144062 9.831602 5.516547 42 H 1.081222 6.931542 5.128249 8.198137 3.147717 43 H 7.601015 1.080641 9.813833 2.947279 8.460986 44 H 3.133524 8.476915 6.176836 8.503696 1.081383 45 H 9.019553 2.730977 11.340582 2.164020 9.448762 46 H 7.351757 4.035936 8.845526 2.145650 7.018401 47 H 10.754786 5.070998 13.190501 3.407457 10.803992 48 H 9.421958 5.897057 11.138250 3.408125 8.776277 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136429 8.072411 7.514962 8.387776 33 H 5.721148 4.944186 6.821105 6.181756 7.024315 34 H 7.062267 6.492042 8.281288 7.799345 8.611933 35 H 6.220033 4.672109 7.159054 5.857750 7.008482 36 H 7.680650 6.352829 8.737934 7.591629 8.703933 37 H 6.509307 5.543315 7.605426 6.793196 7.733996 38 H 6.934326 5.261393 7.787773 6.336969 7.532049 39 H 8.798642 7.011781 9.683943 8.086948 9.371947 40 H 11.143497 10.233285 12.379584 11.563772 12.577496 41 H 11.211143 9.483308 12.144321 10.562406 11.853843 42 H 9.180966 8.513965 10.297802 9.706031 10.541623 43 H 2.920385 4.319168 4.255578 5.319335 5.297538 44 H 9.627785 8.152948 10.338848 8.975360 10.043381 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341319 3.261744 0.000000 34 H 9.973368 2.603377 1.780094 0.000000 35 H 8.249922 3.058834 4.249791 4.735872 0.000000 36 H 9.982307 2.499366 4.712258 4.526215 1.776515 37 H 9.042505 2.476770 4.853559 4.871831 1.774490 38 H 8.699065 4.031753 2.587879 3.459652 3.476231 39 H 10.520372 4.305859 4.524069 4.585745 3.527388 40 H 13.934701 4.492636 6.144181 4.649093 6.449377 41 H 12.998067 5.792900 6.597534 6.122849 5.550075 42 H 11.814055 4.889320 3.590348 2.545345 6.820984 43 H 6.631973 5.145994 4.654053 5.368063 5.917949 44 H 11.022277 6.955345 4.763075 5.185874 7.106255 45 H 4.580463 6.837740 5.915718 7.074730 6.688136 46 H 4.597401 5.567255 4.465454 5.991512 3.809956 47 H 2.673269 8.950975 7.705412 9.117841 8.180189 48 H 2.674341 8.044103 6.678962 8.328869 6.072689 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143794 4.689566 2.417421 0.000000 40 H 4.950463 6.148081 6.050198 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392283 7.163624 4.507816 5.346323 4.632107 43 H 6.816167 5.599041 6.648981 8.330259 9.345329 44 H 7.241570 8.324757 3.667311 4.655988 7.096519 45 H 7.994186 6.725708 7.455425 9.302790 11.180644 46 H 5.517985 4.926184 4.358798 5.995191 9.476973 47 H 9.725444 8.521571 8.815306 10.740900 13.282387 48 H 7.835173 7.203320 6.429916 8.063314 11.906436 41 42 43 44 45 41 H 0.000000 42 H 6.217327 0.000000 43 H 10.471576 7.594984 0.000000 44 H 5.780934 4.164694 9.283710 0.000000 45 H 11.649247 9.216812 2.258565 10.095864 0.000000 46 H 8.464602 7.965483 4.788843 7.408615 4.295500 47 H 13.195290 11.108168 4.705749 11.263803 2.454264 48 H 10.506710 10.117294 6.341163 8.950916 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320177555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2134 1089. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2239. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2887 1266. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000513 -0.000002350 -0.000001558 2 9 0.000000356 -0.000001744 -0.000000311 3 9 -0.000000171 0.000000988 0.000000252 4 8 -0.000000176 0.000001056 0.000000472 5 7 -0.000000006 -0.000000751 0.000002299 6 7 0.000000116 -0.000000135 -0.000001132 7 7 -0.000000153 0.000000252 0.000002791 8 7 -0.000000053 -0.000000882 0.000004057 9 7 -0.000000247 0.000001877 -0.000000507 10 6 -0.000000038 0.000000052 0.000000108 11 6 0.000000071 -0.000000279 -0.000001200 12 6 0.000000139 -0.000001013 0.000001048 13 6 -0.000000053 0.000000281 0.000000200 14 6 -0.000000044 0.000000785 -0.000002072 15 6 0.000000222 -0.000000806 -0.000001262 16 6 0.000000076 -0.000000614 -0.000000112 17 6 -0.000000291 0.000001439 0.000000423 18 6 0.000000191 -0.000000905 -0.000001241 19 6 0.000000098 -0.000000399 -0.000000044 20 6 -0.000000334 0.000001693 0.000000463 21 6 0.000000102 -0.000001339 0.000003006 22 6 0.000000433 -0.000002037 -0.000001503 23 6 -0.000000164 0.000000753 0.000000235 24 6 0.000000100 -0.000000303 -0.000001076 25 6 -0.000000211 0.000000228 0.000003946 26 6 0.000000273 -0.000000931 -0.000001281 27 6 -0.000000111 0.000000919 -0.000000761 28 6 0.000000152 -0.000000339 -0.000001255 29 6 -0.000000133 0.000001460 -0.000000506 30 6 -0.000000020 0.000000849 -0.000000815 31 6 -0.000000510 0.000001308 -0.000000493 32 1 0.000000246 -0.000000998 -0.000001493 33 1 0.000000158 -0.000001090 0.000001076 34 1 0.000000302 -0.000001862 0.000000752 35 1 -0.000000191 0.000001515 -0.000001802 36 1 -0.000000112 0.000001151 -0.000002044 37 1 0.000000041 0.000000524 -0.000003005 38 1 -0.000000291 0.000001152 0.000001380 39 1 -0.000000423 0.000002154 0.000000600 40 1 0.000000217 -0.000001128 -0.000000237 41 1 -0.000000506 0.000002595 0.000000656 42 1 0.000000301 -0.000002239 0.000002690 43 1 0.000000581 -0.000002789 -0.000001644 44 1 -0.000000365 0.000000869 0.000004602 45 1 0.000000405 -0.000001849 -0.000001609 46 1 -0.000000231 0.000001380 -0.000000532 47 1 0.000000188 -0.000000874 -0.000001322 48 1 -0.000000444 0.000002377 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004602 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000032 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= -1.55D-11 DEPred=-7.35D-12 R= 2.10D+00 Trust test= 2.10D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00068 0.00157 0.00334 0.00355 0.00566 Eigenvalues --- 0.00626 0.00937 0.01201 0.01489 0.01628 Eigenvalues --- 0.01833 0.01944 0.01991 0.02074 0.02086 Eigenvalues --- 0.02136 0.02146 0.02165 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02253 Eigenvalues --- 0.02266 0.02277 0.02304 0.02316 0.02453 Eigenvalues --- 0.02519 0.02632 0.02839 0.02932 0.03873 Eigenvalues --- 0.04867 0.04943 0.05501 0.05621 0.05679 Eigenvalues --- 0.05701 0.05851 0.06345 0.06642 0.06814 Eigenvalues --- 0.07331 0.08070 0.08351 0.09369 0.12485 Eigenvalues --- 0.14078 0.14221 0.15841 0.15980 0.16001 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16034 Eigenvalues --- 0.16065 0.16084 0.16131 0.16961 0.17178 Eigenvalues --- 0.17710 0.18928 0.20112 0.21926 0.22384 Eigenvalues --- 0.22722 0.23242 0.23498 0.24010 0.24287 Eigenvalues --- 0.24497 0.24711 0.24945 0.25015 0.25124 Eigenvalues --- 0.25414 0.25752 0.25820 0.26579 0.27504 Eigenvalues --- 0.28501 0.29247 0.29848 0.30853 0.32011 Eigenvalues --- 0.32521 0.32818 0.34399 0.34459 0.34473 Eigenvalues --- 0.34541 0.34787 0.35006 0.35271 0.35400 Eigenvalues --- 0.35418 0.35435 0.35486 0.35516 0.35561 Eigenvalues --- 0.35637 0.35708 0.35885 0.36029 0.36200 Eigenvalues --- 0.37444 0.41525 0.42312 0.42494 0.42833 Eigenvalues --- 0.42993 0.44613 0.45593 0.45775 0.46508 Eigenvalues --- 0.46789 0.47356 0.47637 0.47787 0.48058 Eigenvalues --- 0.48872 0.49160 0.50113 0.50888 0.52861 Eigenvalues --- 0.53508 0.54764 0.56471 0.57320 0.61868 Eigenvalues --- 0.65960 0.66798 1.26616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.96801411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50293 0.49707 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 0.00000 -0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 -0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R32 2.59426 0.00000 -0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 -0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 1.89180 A36 1.98246 0.00000 -0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 -0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 -0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 -0.00000 0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 0.00000 0.00000 -0.00000 0.00000 2.15818 A42 2.13382 -0.00000 -0.00000 0.00000 0.00000 2.13382 A43 2.05497 0.00000 0.00000 -0.00000 0.00000 2.05497 A44 2.09437 -0.00000 -0.00000 0.00000 -0.00000 2.09437 A45 2.00051 0.00000 -0.00000 0.00000 -0.00000 2.00051 A46 2.07608 0.00000 -0.00000 0.00000 -0.00000 2.07608 A47 2.20659 -0.00000 0.00000 -0.00000 0.00000 2.20659 A48 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 -0.00000 0.00000 0.00000 2.12195 A53 2.09411 0.00000 -0.00000 0.00000 0.00000 2.09411 A54 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0.00000 2.10944 A73 2.07260 -0.00000 -0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 -0.00000 0.00000 0.00000 2.10114 A75 2.09127 0.00000 0.00000 -0.00000 0.00000 2.09127 A76 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 0.00000 -0.00000 0.00000 0.00000 2.09202 A78 2.09107 0.00000 -0.00000 0.00000 -0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 0.00000 -0.00000 0.00000 0.00000 2.09171 A81 2.09205 0.00000 -0.00000 0.00000 -0.00000 2.09205 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 0.00000 -0.00000 0.00000 2.09663 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00000 0.00000 3.13333 D5 -2.80375 0.00000 0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72375 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-0.00000 -3.06226 D43 1.13650 -0.00000 0.00000 -0.00000 -0.00000 1.13650 D44 -0.96442 0.00000 0.00000 -0.00000 -0.00000 -0.96442 D45 -0.95674 0.00000 -0.00000 -0.00000 -0.00000 -0.95674 D46 -3.04116 -0.00000 -0.00000 -0.00000 -0.00000 -3.04116 D47 1.14110 0.00000 -0.00000 -0.00000 -0.00000 1.14110 D48 -3.09023 -0.00000 -0.00000 0.00000 0.00000 -3.09023 D49 0.05674 -0.00000 -0.00000 0.00000 0.00000 0.05674 D50 1.13268 -0.00000 -0.00000 0.00000 -0.00000 1.13268 D51 -2.00353 -0.00000 -0.00000 0.00000 -0.00000 -2.00353 D52 -0.97995 0.00000 -0.00000 0.00000 0.00000 -0.97995 D53 2.16702 0.00000 -0.00000 0.00000 0.00000 2.16702 D54 1.12570 -0.00000 -0.00000 0.00000 0.00000 1.12570 D55 -0.97618 -0.00000 -0.00000 0.00000 0.00000 -0.97618 D56 -3.06617 -0.00000 -0.00000 0.00000 0.00000 -3.06617 D57 -1.06771 0.00000 -0.00000 0.00000 0.00000 -1.06771 D58 3.11360 0.00000 -0.00000 0.00000 0.00000 3.11360 D59 1.02361 0.00000 -0.00000 0.00000 0.00000 1.02361 D60 -3.11752 -0.00000 -0.00000 0.00000 0.00000 -3.11752 D61 1.06379 -0.00000 -0.00000 0.00000 0.00000 1.06379 D62 -1.02620 -0.00000 -0.00000 0.00000 0.00000 -1.02620 D63 1.92718 -0.00000 -0.00000 0.00000 0.00000 1.92719 D64 -1.24111 -0.00000 0.00000 0.00000 0.00000 -1.24111 D65 -2.17870 -0.00000 -0.00000 0.00000 0.00000 -2.17870 D66 0.93618 -0.00000 0.00000 0.00000 0.00000 0.93619 D67 -0.11111 -0.00000 -0.00000 0.00000 0.00000 -0.11111 D68 3.00377 0.00000 0.00000 0.00000 0.00000 3.00378 D69 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D70 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D71 3.13620 0.00000 0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 -0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D74 0.00735 0.00000 -0.00000 0.00000 0.00000 0.00735 D75 0.00382 0.00000 -0.00000 0.00000 0.00000 0.00382 D76 -3.12921 -0.00000 -0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 -0.00000 -0.00000 0.00000 0.00000 -3.13881 D78 0.00290 -0.00000 -0.00000 0.00000 0.00000 0.00290 D79 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 -0.00000 0.00000 -3.13932 D81 -0.00043 -0.00000 0.00000 -0.00000 0.00000 -0.00043 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 0.00000 0.00000 -0.00000 0.00000 3.13241 D84 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00174 0.00000 0.00000 -0.00000 0.00000 0.00174 D86 -3.13558 0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D87 3.13901 0.00000 0.00000 -0.00000 0.00000 3.13901 D88 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00169 D89 -3.04735 -0.00000 -0.00001 -0.00000 -0.00002 -3.04736 D90 0.09483 -0.00000 -0.00001 -0.00000 -0.00002 0.09481 D91 0.09874 -0.00000 -0.00001 -0.00000 -0.00002 0.09872 D92 -3.04228 -0.00000 -0.00001 -0.00000 -0.00002 -3.04229 D93 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D94 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D95 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 -0.00000 -0.00000 0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 -0.00000 0.00000 -0.00000 3.14079 D98 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D100 3.13818 0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 -0.00000 0.00000 -0.00000 -3.13667 D102 0.01225 -0.00000 -0.00000 -0.00000 -0.00000 0.01224 D103 0.00435 0.00000 -0.00000 -0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 -0.00000 -0.00000 -0.00000 -3.12993 D105 3.13753 0.00000 0.00000 -0.00000 0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 -0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 0.00000 -0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 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=-5.228984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709277 2.571362 2 9 0 -3.564332 -1.101381 1.742723 3 9 0 -7.000658 -1.092414 -1.427739 4 8 0 -0.861641 0.273330 -1.259788 5 7 0 -2.120094 2.033935 0.719865 6 7 0 1.546554 -1.026235 0.237133 7 7 0 -1.816554 2.732715 -0.393792 8 7 0 -3.499014 3.732984 0.722365 9 7 0 8.638070 0.955702 -1.671396 10 6 0 -1.551098 -0.214866 -0.139026 11 6 0 -0.886724 -1.567968 0.262910 12 6 0 -1.421552 0.801589 1.018293 13 6 0 -3.028171 -0.455073 -0.473507 14 6 0 -0.802804 -2.519053 -0.932065 15 6 0 0.476093 -1.389260 0.874509 16 6 0 -3.962145 -0.883085 0.470040 17 6 0 -3.505827 -0.255417 -1.770190 18 6 0 2.646858 -0.972234 1.061826 19 6 0 -5.298109 -1.104223 0.181643 20 6 0 -4.838135 -0.464450 -2.111028 21 6 0 -3.125337 2.640823 1.368301 22 6 0 2.399013 -1.310570 2.369015 23 6 0 -5.713733 -0.885732 -1.123067 24 6 0 3.941205 -0.567678 0.495452 25 6 0 -2.673256 3.739746 -0.348552 26 6 0 5.121316 -0.598899 1.252630 27 6 0 4.005411 -0.137020 -0.837298 28 6 0 6.329455 -0.207872 0.701075 29 6 0 5.208893 0.255647 -1.400059 30 6 0 6.380261 0.223337 -0.632139 31 6 0 7.625029 0.627060 -1.205556 32 1 0 -1.531941 -2.012259 1.027364 33 1 0 -0.362455 1.029542 1.164170 34 1 0 -1.834803 0.404883 1.945661 35 1 0 -0.143714 -2.105455 -1.696715 36 1 0 -1.792611 -2.678746 -1.367354 37 1 0 -0.405888 -3.486461 -0.613709 38 1 0 -1.052406 1.228926 -1.322059 39 1 0 -2.797168 0.066035 -2.525143 40 1 0 -5.986651 -1.434903 0.949971 41 1 0 -5.197085 -0.306510 -3.121711 42 1 0 -3.540221 2.262357 2.292247 43 1 0 3.081812 -1.342842 3.205990 44 1 0 -2.693193 4.502179 -1.115160 45 1 0 5.103092 -0.937992 2.283152 46 1 0 3.093013 -0.114435 -1.422608 47 1 0 7.237084 -0.236629 1.294425 48 1 0 5.248634 0.588963 -2.431685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603973 4.267252 6.291342 0.000000 5 N 5.065631 3.600315 6.181113 2.932995 0.000000 6 N 2.560129 5.328565 8.708100 3.119142 4.800205 7 N 5.924177 4.724375 6.524998 2.776758 1.349319 8 N 7.146096 4.941304 6.337895 4.780573 2.188195 9 N 9.347200 12.836916 15.774155 9.533077 11.073338 10 C 3.855035 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663281 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915612 4.097600 6.379215 2.812164 5.019345 15 C 1.747908 4.142669 7.828810 3.018106 4.299112 16 C 5.222581 1.351158 3.588586 3.733996 3.458984 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249735 9.964283 4.387584 5.646045 19 C 6.528528 2.333015 2.342845 4.863911 4.498611 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946989 3.786423 6.064075 4.199547 1.341379 22 C 1.711330 5.999790 10.139859 5.129212 5.858988 23 C 7.487970 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627163 11.121977 5.182229 6.599856 25 C 7.065179 5.348267 6.575775 4.016011 2.087414 26 C 4.701655 8.713964 12.424580 6.547427 7.723579 27 C 4.970653 8.055278 11.063225 4.902558 6.682784 28 C 6.075740 9.988514 13.527977 7.469163 8.741906 29 C 6.288124 9.417436 12.283777 6.072181 7.833929 30 C 6.762371 10.309694 13.468971 7.269222 8.795579 31 C 8.187135 11.699644 14.728091 8.494212 10.032645 32 H 2.769452 2.339241 6.064693 3.302164 4.100264 33 H 3.272993 3.889419 7.435484 2.587782 2.072561 34 H 3.395220 2.302453 6.348841 3.352500 2.058586 35 H 4.378017 4.953637 6.936589 2.522883 5.184639 36 H 4.785772 3.911478 5.444616 3.097262 5.164600 37 H 3.825245 4.606208 7.062938 3.842025 5.932258 38 H 5.199046 4.597064 6.386039 0.976439 2.440789 39 H 6.456633 4.490666 4.496179 2.321715 3.855014 40 H 6.931660 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450070 42 H 5.850906 3.408415 6.088301 4.873189 2.131038 43 H 2.446998 6.809603 11.099115 6.173007 6.681561 44 H 8.000525 6.350296 7.067633 4.610712 3.128576 45 H 4.433103 8.685793 12.660778 7.042568 7.965590 46 H 4.898828 7.437313 10.140940 3.976954 6.031763 47 H 6.776344 10.845246 14.520875 8.507256 9.645846 48 H 7.111679 9.897036 12.404841 6.229641 8.143608 6 7 8 9 10 6 N 0.000000 7 N 5.083135 0.000000 8 N 6.952940 2.253224 0.000000 9 N 7.606587 10.681255 12.678809 0.000000 10 C 3.224168 2.970455 4.485743 10.370030 0.000000 11 C 2.492986 4.448788 5.927500 10.041521 1.560074 12 C 3.572226 2.424718 3.605066 10.414133 1.545752 13 C 4.664691 3.411212 4.380825 11.812129 1.533402 14 C 3.019108 5.375732 7.006758 10.087152 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515478 4.292293 4.646101 12.912486 2.575000 17 C 5.490907 3.698250 4.703214 12.204540 2.546233 18 C 1.376119 5.980595 7.747649 6.861637 4.431533 19 C 6.845332 5.212912 5.189190 14.208945 3.864437 20 C 6.825959 4.722364 5.238302 13.557958 3.841314 21 C 6.045942 2.196891 1.322757 12.266097 3.592384 22 C 2.313537 6.461599 7.933198 7.770891 4.805644 23 C 7.387939 5.367775 5.444551 14.479841 4.329657 24 C 2.451807 6.695905 8.596747 5.392259 5.540076 25 C 6.392527 1.322913 1.352326 11.723776 4.116078 26 C 3.740692 7.870476 9.662116 4.830556 6.826807 27 C 2.826850 6.505947 8.586377 4.832317 5.600753 28 C 4.874536 8.729447 10.589127 3.508878 7.925209 29 C 4.211455 7.517004 9.613751 3.510406 6.892682 30 C 5.067721 8.575638 10.571300 2.591161 7.958746 31 C 6.462399 9.707535 11.709312 1.162439 9.276187 32 H 3.327738 4.961398 6.080315 10.932577 2.142769 33 H 2.954645 2.728085 4.164348 9.436913 2.158644 34 H 4.049782 3.300329 3.916926 11.093582 2.193285 35 H 2.785945 5.282413 7.155233 9.300057 2.825146 36 H 4.056501 5.498392 6.956222 11.049922 2.763662 37 H 3.254024 6.380948 7.966989 10.131371 3.498595 38 H 3.777754 1.925353 4.054118 9.700619 1.932045 39 H 5.262238 3.551823 4.948274 11.501524 2.706502 40 H 7.577884 6.046855 5.739965 15.048888 4.727424 41 H 7.568124 5.301549 5.829054 13.968111 4.711478 42 H 6.396374 3.225999 2.151504 12.873561 4.000541 43 H 3.357286 7.318646 8.674081 7.742364 5.824545 44 H 7.097007 2.102349 2.148838 11.886312 4.950528 45 H 4.104015 8.277778 9.912129 5.632104 7.118153 46 H 2.444925 5.767892 7.928327 5.652853 4.819278 47 H 5.841530 9.676540 11.460754 3.490059 8.904347 48 H 4.841162 7.659344 9.816020 3.492966 7.220719 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485283 17 C 3.565948 3.638283 1.396210 3.623926 4.912812 18 C 3.671426 4.438502 5.901750 4.274157 2.218382 19 C 4.436438 4.399977 2.450150 4.842506 5.822604 20 C 4.739935 4.802973 2.440806 4.679236 6.165203 21 C 4.893588 2.531437 3.603647 6.108205 5.427310 22 C 3.911266 4.569724 6.185962 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178943 6.523633 24 C 4.935946 5.559444 7.037312 5.324593 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141741 26 C 6.165646 6.695177 8.331529 6.599627 4.727129 27 C 5.214504 5.811723 7.050161 5.366748 4.117581 28 C 7.356296 7.822898 9.434294 7.673188 5.973910 29 C 6.576290 7.078791 8.319426 6.637656 5.502616 30 C 7.537836 7.995410 9.434193 7.694614 6.303147 31 C 8.912042 9.317542 10.733013 9.000066 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576368 34 H 2.760914 1.090029 2.831259 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743811 39 H 3.754065 3.871602 2.129349 3.632915 4.938599 40 H 5.147719 5.083965 3.426217 5.620473 6.463346 41 H 5.623712 5.711582 3.426257 5.385128 7.023323 42 H 5.082386 2.871509 3.911013 6.383692 5.610264 43 H 4.945876 5.446548 7.187400 5.796310 3.496817 44 H 6.481442 4.456799 5.009818 7.273568 6.979413 45 H 6.352649 6.870006 8.599408 6.907747 4.857678 46 H 4.559829 5.213290 6.203686 4.604368 3.708126 47 H 8.296550 8.725028 10.418673 8.649075 6.871381 48 H 7.039589 7.512585 8.569129 6.966241 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810997 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287552 6.816622 4.489373 4.968111 22 C 6.652305 7.287901 1.372822 8.004552 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909682 7.790310 1.469619 9.260199 9.158669 25 C 4.868460 4.321523 7.245381 5.534889 5.046612 26 C 9.121538 9.147842 2.509727 10.486505 10.512989 27 C 8.108495 7.569874 2.479904 9.408996 8.940800 28 C 10.316313 10.141113 3.778348 11.673624 11.519063 29 C 9.428782 8.737536 3.759335 10.712055 10.097861 30 C 10.459652 9.962887 4.270505 11.781723 11.336339 31 C 11.804692 11.180051 5.699206 13.112176 12.543594 32 H 2.737066 3.848250 4.306414 3.965323 4.814160 33 H 4.134940 4.488026 3.615736 5.466168 5.743749 34 H 2.891696 4.127453 4.771048 4.169371 5.121765 35 H 4.557349 3.838208 4.084242 5.576601 4.990205 36 H 3.362632 2.994981 5.340599 4.143311 3.838147 37 H 4.538617 4.624577 4.295115 5.499225 5.569500 38 H 4.017312 2.902305 4.920627 5.072544 4.221581 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659544 4.779515 7.089179 4.344961 5.339371 43 H 7.570609 8.327175 2.219003 8.912165 9.579552 44 H 5.755360 4.870745 7.951390 6.316568 5.500903 45 H 9.244939 9.539862 2.743336 10.612679 10.879387 46 H 7.344943 6.609492 2.665950 8.600246 7.968660 47 H 11.248121 11.171497 4.654609 12.614359 12.548304 48 H 9.768591 8.819928 4.627223 10.996824 10.146694 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034213 8.842611 0.000000 24 C 7.809761 2.537811 9.794825 0.000000 25 C 2.087964 7.656290 5.589224 7.938347 0.000000 26 C 8.860951 3.027165 11.096148 1.402481 9.063277 27 C 7.964210 3.773351 9.752127 1.402074 7.737751 28 C 9.897138 4.409801 12.199400 2.423938 9.886062 29 C 9.100125 4.955239 10.985592 2.424430 8.681757 30 C 10.010115 5.216334 12.154659 2.801100 9.716570 31 C 11.236118 6.621421 13.424527 4.229821 10.792496 32 H 4.930144 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814902 6.126655 4.638942 3.869540 34 H 2.645420 4.587723 5.111641 6.034174 4.133731 35 H 6.388392 4.860809 5.730786 4.884355 6.510185 36 H 6.128441 5.779453 4.318538 6.387747 6.558243 37 H 6.990520 4.636659 5.932660 5.352266 7.578215 38 H 3.678116 5.655560 5.122436 5.609571 3.143102 39 H 4.679331 7.269671 3.373134 7.411563 4.271892 40 H 4.997366 8.505792 2.161842 9.976021 6.280266 41 H 5.756659 9.426394 2.144062 9.831604 5.516549 42 H 1.081222 6.931536 5.128254 8.198129 3.147717 43 H 7.601012 1.080640 9.813832 2.947279 8.460986 44 H 3.133524 8.476915 6.176837 8.503691 1.081383 45 H 9.019529 2.730976 11.340580 2.164020 9.448740 46 H 7.351769 4.035936 8.845530 2.145650 7.018417 47 H 10.754764 5.070998 13.190498 3.407457 10.803970 48 H 9.421964 5.897058 11.138253 3.408125 8.776287 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072412 7.514961 8.387777 33 H 5.721135 4.944187 6.821092 6.181756 7.024309 34 H 7.062256 6.492042 8.281278 7.799344 8.611927 35 H 6.220039 4.672106 7.159060 5.857748 7.008484 36 H 7.680656 6.352826 8.737939 7.591627 8.703935 37 H 6.509318 5.543311 7.605435 6.793194 7.734000 38 H 6.934321 5.261398 7.787768 6.336972 7.532047 39 H 8.798642 7.011785 9.683943 8.086952 9.371949 40 H 11.143493 10.233286 12.379581 11.563772 12.577494 41 H 11.211144 9.483312 12.144322 10.562409 11.853846 42 H 9.180948 8.513966 10.297784 9.706029 10.541613 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627771 8.152954 10.338832 8.975364 10.043374 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341312 3.261744 0.000000 34 H 9.973362 2.603377 1.780094 0.000000 35 H 8.249924 3.058834 4.249790 4.735872 0.000000 36 H 9.982309 2.499366 4.712257 4.526215 1.776515 37 H 9.042509 2.476770 4.853558 4.871831 1.774490 38 H 8.699063 4.031753 2.587880 3.459652 3.476231 39 H 10.520373 4.305858 4.524070 4.585745 3.527390 40 H 13.934699 4.492635 6.144181 4.649092 6.449380 41 H 12.998070 5.792899 6.597534 6.122849 5.550079 42 H 11.814044 4.889321 3.590347 2.545345 6.820986 43 H 6.631974 5.145994 4.654053 5.368060 5.917949 44 H 11.022269 6.955345 4.763076 5.185874 7.106256 45 H 4.580463 6.837742 5.915700 7.074715 6.688145 46 H 4.597401 5.567253 4.465463 5.991519 3.809947 47 H 2.673269 8.950977 7.705397 9.117827 8.180196 48 H 2.674341 8.044102 6.678966 8.328872 6.072683 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143793 4.689566 2.417421 0.000000 40 H 4.950466 6.148082 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772282 2.500857 4.298288 42 H 6.392286 7.163626 4.507817 5.346326 4.632112 43 H 6.816167 5.599041 6.648983 8.330260 9.345326 44 H 7.241570 8.324757 3.667312 4.655989 7.096519 45 H 7.994195 6.725723 7.455416 9.302789 11.180639 46 H 5.517977 4.926173 4.358810 5.995197 9.476976 47 H 9.725451 8.521584 8.815298 10.740899 13.282382 48 H 7.835168 7.203314 6.429924 8.063319 11.906438 41 42 43 44 45 41 H 0.000000 42 H 6.217332 0.000000 43 H 10.471577 7.594979 0.000000 44 H 5.780936 4.164694 9.283711 0.000000 45 H 11.649247 9.216787 2.258563 10.095842 0.000000 46 H 8.464607 7.965493 4.788845 7.408632 4.295500 47 H 13.195291 11.108144 4.705749 11.263782 2.454264 48 H 10.506715 10.117299 6.341165 8.950927 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626002 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320820164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2267 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2540 2085. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002308 -0.000001607 2 9 0.000000344 -0.000001758 -0.000000270 3 9 -0.000000171 0.000000985 0.000000249 4 8 -0.000000202 0.000001061 0.000000467 5 7 -0.000000008 -0.000000711 0.000002278 6 7 0.000000026 -0.000000188 -0.000001135 7 7 -0.000000146 0.000000262 0.000002866 8 7 -0.000000074 -0.000000852 0.000004111 9 7 -0.000000329 0.000001847 -0.000000475 10 6 -0.000000024 0.000000048 0.000000166 11 6 0.000000123 -0.000000317 -0.000001200 12 6 0.000000154 -0.000001015 0.000001059 13 6 -0.000000048 0.000000284 0.000000142 14 6 -0.000000053 0.000000803 -0.000002075 15 6 0.000000186 -0.000000778 -0.000001243 16 6 0.000000096 -0.000000593 -0.000000141 17 6 -0.000000276 0.000001439 0.000000439 18 6 0.000000258 -0.000000862 -0.000001215 19 6 0.000000055 -0.000000409 -0.000000054 20 6 -0.000000324 0.000001693 0.000000462 21 6 0.000000115 -0.000001396 0.000002985 22 6 0.000000420 -0.000002072 -0.000001470 23 6 -0.000000165 0.000000754 0.000000249 24 6 0.000000118 -0.000000298 -0.000001085 25 6 -0.000000186 0.000000167 0.000003876 26 6 0.000000247 -0.000000935 -0.000001287 27 6 -0.000000135 0.000000916 -0.000000749 28 6 0.000000113 -0.000000397 -0.000001136 29 6 -0.000000253 0.000001468 -0.000000550 30 6 -0.000000100 0.000000829 -0.000000784 31 6 -0.000000209 0.000001406 -0.000000625 32 1 0.000000267 -0.000001009 -0.000001493 33 1 0.000000136 -0.000001088 0.000001072 34 1 0.000000308 -0.000001839 0.000000737 35 1 -0.000000199 0.000001507 -0.000001800 36 1 -0.000000107 0.000001147 -0.000002046 37 1 0.000000042 0.000000522 -0.000003014 38 1 -0.000000281 0.000001154 0.000001356 39 1 -0.000000423 0.000002154 0.000000604 40 1 0.000000223 -0.000001129 -0.000000229 41 1 -0.000000508 0.000002594 0.000000653 42 1 0.000000291 -0.000002225 0.000002692 43 1 0.000000596 -0.000002796 -0.000001645 44 1 -0.000000378 0.000000895 0.000004592 45 1 0.000000415 -0.000001877 -0.000001611 46 1 -0.000000232 0.000001405 -0.000000532 47 1 0.000000226 -0.000000896 -0.000001322 48 1 -0.000000434 0.000002409 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004592 RMS 0.000001253 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 0.000000012 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= 2.68D-11 DEPred=-5.23D-12 R=-5.13D+00 Trust test=-5.13D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00079 0.00167 0.00301 0.00361 0.00547 Eigenvalues --- 0.00606 0.00950 0.01192 0.01488 0.01631 Eigenvalues --- 0.01836 0.01932 0.01975 0.02073 0.02086 Eigenvalues --- 0.02136 0.02146 0.02159 0.02176 0.02196 Eigenvalues --- 0.02200 0.02210 0.02212 0.02239 0.02252 Eigenvalues --- 0.02268 0.02278 0.02294 0.02310 0.02480 Eigenvalues --- 0.02519 0.02627 0.02836 0.02960 0.03867 Eigenvalues --- 0.04802 0.04955 0.05485 0.05617 0.05682 Eigenvalues --- 0.05733 0.05846 0.06342 0.06567 0.06820 Eigenvalues --- 0.07435 0.08070 0.08340 0.09351 0.12204 Eigenvalues --- 0.14127 0.14246 0.15878 0.15981 0.15999 Eigenvalues --- 0.16002 0.16003 0.16007 0.16019 0.16036 Eigenvalues --- 0.16068 0.16091 0.16121 0.17012 0.17238 Eigenvalues --- 0.17620 0.18867 0.20357 0.21930 0.22388 Eigenvalues --- 0.22736 0.23233 0.23526 0.23923 0.24262 Eigenvalues --- 0.24526 0.24716 0.24962 0.25017 0.25104 Eigenvalues --- 0.25486 0.25760 0.25820 0.26626 0.27515 Eigenvalues --- 0.28705 0.29269 0.29847 0.30852 0.31940 Eigenvalues --- 0.32462 0.32864 0.34390 0.34456 0.34475 Eigenvalues --- 0.34555 0.34786 0.34966 0.35255 0.35402 Eigenvalues --- 0.35424 0.35445 0.35461 0.35507 0.35562 Eigenvalues --- 0.35643 0.35686 0.35889 0.36029 0.36205 Eigenvalues --- 0.37173 0.41493 0.42243 0.42585 0.42829 Eigenvalues --- 0.42982 0.44933 0.45563 0.45776 0.46497 Eigenvalues --- 0.46800 0.47402 0.47632 0.47777 0.48075 Eigenvalues --- 0.48864 0.49352 0.50068 0.50840 0.52763 Eigenvalues --- 0.53489 0.54804 0.56239 0.57303 0.61876 Eigenvalues --- 0.65898 0.66498 1.26652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.57611686D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.92945885D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 -0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 -0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 0.00000 0.00000 -0.00000 -0.00000 2.20659 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 -0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 -0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A68 2.15755 -0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.966268D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709263 2.571367 2 9 0 -3.564335 -1.101382 1.742721 3 9 0 -7.000653 -1.092421 -1.427748 4 8 0 -0.861640 0.273335 -1.259784 5 7 0 -2.120101 2.033936 0.719868 6 7 0 1.546555 -1.026233 0.237135 7 7 0 -1.816560 2.732718 -0.393788 8 7 0 -3.499028 3.732980 0.722365 9 7 0 8.638075 0.955686 -1.671403 10 6 0 -1.551098 -0.214862 -0.139023 11 6 0 -0.886723 -1.567964 0.262913 12 6 0 -1.421556 0.801592 1.018297 13 6 0 -3.028170 -0.455073 -0.473508 14 6 0 -0.802801 -2.519049 -0.932061 15 6 0 0.476094 -1.389254 0.874512 16 6 0 -3.962145 -0.883087 0.470038 17 6 0 -3.505824 -0.255417 -1.770191 18 6 0 2.646860 -0.972229 1.061828 19 6 0 -5.298108 -1.104227 0.181638 20 6 0 -4.838131 -0.464452 -2.111032 21 6 0 -3.125348 2.640820 1.368302 22 6 0 2.399014 -1.310559 2.369018 23 6 0 -5.713730 -0.885737 -1.123072 24 6 0 3.941208 -0.567678 0.495451 25 6 0 -2.673267 3.739746 -0.348549 26 6 0 5.121321 -0.598909 1.252625 27 6 0 4.005412 -0.137013 -0.837297 28 6 0 6.329460 -0.207886 0.701069 29 6 0 5.208895 0.255650 -1.400060 30 6 0 6.380265 0.223329 -0.632143 31 6 0 7.625033 0.627048 -1.205562 32 1 0 -1.531939 -2.012256 1.027368 33 1 0 -0.362460 1.029548 1.164175 34 1 0 -1.834807 0.404886 1.945664 35 1 0 -0.143712 -2.105450 -1.696711 36 1 0 -1.792609 -2.678744 -1.367350 37 1 0 -0.405883 -3.486456 -0.613705 38 1 0 -1.052407 1.228930 -1.322056 39 1 0 -2.797164 0.066037 -2.525143 40 1 0 -5.986651 -1.434909 0.949965 41 1 0 -5.197079 -0.306513 -3.121715 42 1 0 -3.540233 2.262352 2.292246 43 1 0 3.081814 -1.342826 3.205993 44 1 0 -2.693204 4.502179 -1.115157 45 1 0 5.103097 -0.938009 2.283145 46 1 0 3.093012 -0.114421 -1.422604 47 1 0 7.237090 -0.236652 1.294416 48 1 0 5.248634 0.588971 -2.431684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603969 4.267252 6.291342 0.000000 5 N 5.065627 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328568 8.708099 3.119142 4.800212 7 N 5.924173 4.724374 6.524997 2.776759 1.349319 8 N 7.146092 4.941300 6.337891 4.780573 2.188195 9 N 9.347200 12.836922 15.774154 9.533080 11.073353 10 C 3.855033 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663277 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915614 4.097599 6.379212 2.812165 5.019345 15 C 1.747908 4.142671 7.828810 3.018104 4.299113 16 C 5.222583 1.351158 3.588586 3.733996 3.458983 17 C 6.249029 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249739 9.964283 4.387582 5.646050 19 C 6.528531 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946985 3.786419 6.064072 4.199547 1.341379 22 C 1.711330 5.999795 10.139860 5.129209 5.858989 23 C 7.487972 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627168 11.121977 5.182229 6.599865 25 C 7.065175 5.348264 6.575772 4.016012 2.087414 26 C 4.701655 8.713971 12.424581 6.547428 7.723593 27 C 4.970653 8.055281 11.063223 4.902557 6.682790 28 C 6.075740 9.988521 13.527978 7.469165 8.741922 29 C 6.288124 9.417439 12.283775 6.072180 7.833937 30 C 6.762371 10.309699 13.468970 7.269224 8.795593 31 C 8.187134 11.699650 14.728090 8.494214 10.032659 32 H 2.769453 2.339242 6.064695 3.302164 4.100263 33 H 3.272988 3.889419 7.435484 2.587782 2.072561 34 H 3.395217 2.302453 6.348842 3.352500 2.058586 35 H 4.378019 4.953636 6.936585 2.522884 5.184639 36 H 4.785774 3.911474 5.444612 3.097264 5.164600 37 H 3.825249 4.606207 7.062936 3.842026 5.932259 38 H 5.199042 4.597063 6.386037 0.976439 2.440790 39 H 6.456631 4.490666 4.496179 2.321715 3.855014 40 H 6.931663 2.570471 2.607492 5.836680 5.199619 41 H 8.349398 5.192342 2.596162 4.753845 5.450069 42 H 5.850904 3.408411 6.088297 4.873189 2.131038 43 H 2.446998 6.809607 11.099117 6.173003 6.681561 44 H 8.000521 6.350294 7.067629 4.610712 3.128576 45 H 4.433103 8.685800 12.660780 7.042570 7.965607 46 H 4.898828 7.437315 10.140937 3.976951 6.031764 47 H 6.776344 10.845253 14.520877 8.507259 9.645865 48 H 7.111679 9.897038 12.404838 6.229640 8.143614 6 7 8 9 10 6 N 0.000000 7 N 5.083141 0.000000 8 N 6.952947 2.253224 0.000000 9 N 7.606587 10.681271 12.678831 0.000000 10 C 3.224170 2.970456 4.485742 10.370034 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572232 2.424718 3.605066 10.414144 1.545752 13 C 4.664691 3.411212 4.380823 11.812132 1.533402 14 C 3.019105 5.375733 7.006757 10.087147 2.549144 15 C 1.297660 4.884210 6.485525 8.865571 2.552638 16 C 5.515479 4.292292 4.646097 12.912489 2.575000 17 C 5.490906 3.698249 4.703211 12.204540 2.546233 18 C 1.376119 5.980600 7.747656 6.861637 4.431535 19 C 6.845333 5.212911 5.189186 14.208948 3.864437 20 C 6.825958 4.722363 5.238299 13.557956 3.841314 21 C 6.045949 2.196891 1.322757 12.266116 3.592383 22 C 2.313537 6.461599 7.933200 7.770891 4.805644 23 C 7.387939 5.367774 5.444546 14.479841 4.329657 24 C 2.451807 6.695913 8.596759 5.392259 5.540078 25 C 6.392533 1.322913 1.352326 11.723796 4.116077 26 C 3.740691 7.870490 9.662135 4.830555 6.826811 27 C 2.826851 6.505952 8.586385 4.832317 5.600754 28 C 4.874536 8.729462 10.589148 3.508878 7.925213 29 C 4.211455 7.517012 9.613763 3.510406 6.892684 30 C 5.067721 8.575651 10.571318 2.591161 7.958750 31 C 6.462399 9.707549 11.709332 1.162439 9.276190 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954653 2.728084 4.164349 9.436926 2.158644 34 H 4.049788 3.300329 3.916926 11.093593 2.193285 35 H 2.785943 5.282415 7.155232 9.300052 2.825146 36 H 4.056499 5.498393 6.956220 11.049918 2.763662 37 H 3.254020 6.380949 7.966988 10.131363 3.498595 38 H 3.777756 1.925354 4.054118 9.700626 1.932045 39 H 5.262236 3.551823 4.948272 11.501523 2.706502 40 H 7.577885 6.046854 5.739960 15.048891 4.727424 41 H 7.568122 5.301549 5.829051 13.968107 4.711478 42 H 6.396381 3.225999 2.151504 12.873580 4.000540 43 H 3.357286 7.318644 8.674082 7.742364 5.824544 44 H 7.097013 2.102349 2.148838 11.886333 4.950528 45 H 4.104014 8.277794 9.912151 5.632104 7.118157 46 H 2.444926 5.767891 7.928328 5.652853 4.819277 47 H 5.841530 9.676558 11.460779 3.490059 8.904352 48 H 4.841163 7.659350 9.816028 3.492967 7.220720 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824096 4.485284 17 C 3.565948 3.638283 1.396210 3.623924 4.912811 18 C 3.671426 4.438507 5.901751 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842503 5.822605 20 C 4.739935 4.802973 2.440806 4.679234 6.165202 21 C 4.893587 2.531437 3.603645 6.108203 5.427312 22 C 3.911266 4.569725 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935945 5.559452 7.037314 5.324590 3.581297 25 C 5.633597 3.473874 4.211659 6.558327 6.141742 26 C 6.165645 6.695188 8.331531 6.599622 4.727128 27 C 5.214505 5.811728 7.050161 5.366748 4.117581 28 C 7.356295 7.822910 9.434297 7.673182 5.973910 29 C 6.576290 7.078798 8.319426 6.637655 5.502616 30 C 7.537835 7.995420 9.434195 7.694610 6.303147 31 C 8.912041 9.317553 10.733016 9.000062 7.713592 32 H 1.094573 2.816027 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115537 35 H 2.163581 4.177924 3.541196 1.090941 2.740125 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938597 40 H 5.147719 5.083965 3.426217 5.620470 6.463347 41 H 5.623712 5.711582 3.426257 5.385126 7.023322 42 H 5.082385 2.871508 3.911010 6.383690 5.610266 43 H 4.945876 5.446548 7.187401 5.796311 3.496818 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352647 6.870019 8.599411 6.907740 4.857677 46 H 4.559830 5.213291 6.203684 4.604371 3.708127 47 H 8.296549 8.725042 10.418677 8.649068 6.871381 48 H 7.039589 7.512590 8.569128 6.966241 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731625 4.287550 6.816630 4.489369 4.968109 22 C 6.652308 7.287900 1.372822 8.004555 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790309 1.469619 9.260201 9.158668 25 C 4.868457 4.321521 7.245387 5.534886 5.046609 26 C 9.121543 9.147842 2.509727 10.486508 10.512989 27 C 8.108496 7.569872 2.479904 9.408996 8.940797 28 C 10.316317 10.141114 3.778347 11.673627 11.519063 29 C 9.428783 8.737534 3.759335 10.712056 10.097858 30 C 10.459655 9.962886 4.270505 11.781725 11.336338 31 C 11.804695 11.180050 5.699206 13.112178 12.543592 32 H 2.737067 3.848251 4.306414 3.965325 4.814161 33 H 4.134940 4.488026 3.615742 5.466169 5.743749 34 H 2.891697 4.127454 4.771054 4.169372 5.121765 35 H 4.557346 3.838205 4.084240 5.576598 4.990200 36 H 3.362628 2.994980 5.340597 4.143307 3.838145 37 H 4.538615 4.624576 4.295112 5.499223 5.569498 38 H 4.017311 2.902303 4.920628 5.072543 4.221579 39 H 3.350989 1.084197 6.601647 3.866640 2.149059 40 H 2.152548 3.865870 8.646624 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659541 4.779513 7.089187 4.344957 5.339369 43 H 7.570612 8.327174 2.219003 8.912168 9.579552 44 H 5.755358 4.870743 7.951396 6.316565 5.500900 45 H 9.244944 9.539863 2.743336 10.612683 10.879387 46 H 7.344943 6.609488 2.665950 8.600245 7.968656 47 H 11.248126 11.171498 4.654609 12.614363 12.548304 48 H 9.768592 8.819926 4.627223 10.996824 10.146691 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034210 8.842612 0.000000 24 C 7.809772 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589221 7.938358 0.000000 26 C 8.860969 3.027165 11.096149 1.402481 9.063294 27 C 7.964217 3.773351 9.752126 1.402074 7.737757 28 C 9.897157 4.409801 12.199401 2.423938 9.886081 29 C 9.100135 4.955238 10.985591 2.424430 8.681767 30 C 10.010131 5.216334 12.154659 2.801100 9.716587 31 C 11.236136 6.621421 13.424527 4.229821 10.792514 32 H 4.930142 4.212458 4.835371 5.685515 6.023396 33 H 3.204905 3.814903 6.126655 4.638952 3.869540 34 H 2.645420 4.587725 5.111642 6.034182 4.133730 35 H 6.388391 4.860809 5.730782 4.884352 6.510185 36 H 6.128438 5.779453 4.318534 6.387744 6.558242 37 H 6.990519 4.636660 5.932658 5.352261 7.578215 38 H 3.678117 5.655558 5.122435 5.609574 3.143103 39 H 4.679330 7.269669 3.373134 7.411561 4.271891 40 H 4.997362 8.505796 2.161842 9.976024 6.280263 41 H 5.756657 9.426393 2.144062 9.831601 5.516547 42 H 1.081221 6.931540 5.128250 8.198140 3.147717 43 H 7.601013 1.080641 9.813833 2.947279 8.460985 44 H 3.133524 8.476915 6.176833 8.503701 1.081383 45 H 9.019549 2.730977 11.340582 2.164020 9.448759 46 H 7.351770 4.035936 8.845527 2.145650 7.018417 47 H 10.754787 5.070998 13.190500 3.407457 10.803993 48 H 9.421972 5.897057 11.138251 3.408125 8.776295 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136429 8.072411 7.514961 8.387776 33 H 5.721149 4.944194 6.821107 6.181764 7.024321 34 H 7.062268 6.492048 8.281290 7.799351 8.611937 35 H 6.220034 4.672105 7.159054 5.857747 7.008480 36 H 7.680651 6.352826 8.737934 7.591626 8.703931 37 H 6.509309 5.543310 7.605425 6.793191 7.733993 38 H 6.934327 5.261399 7.787775 6.336975 7.532053 39 H 8.798641 7.011782 9.683942 8.086948 9.371947 40 H 11.143497 10.233287 12.379585 11.563773 12.577497 41 H 11.211142 9.483308 12.144320 10.562406 11.853843 42 H 9.180966 8.513974 10.297804 9.706040 10.541629 43 H 2.920385 4.319168 4.255578 5.319335 5.297539 44 H 9.627788 8.152960 10.338852 8.975374 10.043391 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341325 3.261743 0.000000 34 H 9.973373 2.603376 1.780094 0.000000 35 H 8.249920 3.058834 4.249792 4.735872 0.000000 36 H 9.982305 2.499366 4.712258 4.526215 1.776515 37 H 9.042501 2.476770 4.853559 4.871831 1.774490 38 H 8.699069 4.031753 2.587880 3.459652 3.476232 39 H 10.520371 4.305859 4.524070 4.585746 3.527387 40 H 13.934702 4.492636 6.144181 4.649093 6.449376 41 H 12.998067 5.792901 6.597534 6.122850 5.550074 42 H 11.814062 4.889319 3.590347 2.545345 6.820985 43 H 6.631973 5.145995 4.654052 5.368062 5.917949 44 H 11.022288 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837740 5.915715 7.074728 6.688138 46 H 4.597401 5.567254 4.465465 5.991520 3.809950 47 H 2.673269 8.950975 7.705413 9.117841 8.180189 48 H 2.674341 8.044103 6.678973 8.328877 6.072684 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689565 2.417419 0.000000 40 H 4.950462 6.148080 6.050197 4.949954 0.000000 41 H 4.505075 6.273572 4.772281 2.500857 4.298288 42 H 6.392282 7.163624 4.507817 5.346325 4.632107 43 H 6.816167 5.599042 6.648981 8.330258 9.345330 44 H 7.241570 8.324757 3.667312 4.655988 7.096516 45 H 7.994188 6.725711 7.455423 9.302788 11.180644 46 H 5.517980 4.926176 4.358808 5.995192 9.476975 47 H 9.725445 8.521572 8.815306 10.740899 13.282387 48 H 7.835168 7.203313 6.429925 8.063315 11.906438 41 42 43 44 45 41 H 0.000000 42 H 6.217329 0.000000 43 H 10.471576 7.594982 0.000000 44 H 5.780933 4.164694 9.283710 0.000000 45 H 11.649246 9.216808 2.258565 10.095862 0.000000 46 H 8.464602 7.965495 4.788844 7.408631 4.295500 47 H 13.195289 11.108168 4.705749 11.263806 2.454264 48 H 10.506710 10.117307 6.341163 8.950935 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319409425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3305 2878. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000538 -0.000002301 -0.000001721 2 9 0.000000351 -0.000001751 -0.000000279 3 9 -0.000000210 0.000000985 0.000000244 4 8 -0.000000260 0.000001136 0.000000461 5 7 -0.000000032 -0.000000707 0.000002297 6 7 -0.000000048 -0.000000148 -0.000001189 7 7 -0.000000213 0.000000193 0.000002902 8 7 -0.000000099 -0.000000790 0.000004122 9 7 -0.000000331 0.000001857 -0.000000483 10 6 -0.000000034 0.000000005 0.000000194 11 6 0.000000141 -0.000000240 -0.000001149 12 6 0.000000138 -0.000000995 0.000001043 13 6 -0.000000089 0.000000284 0.000000146 14 6 -0.000000045 0.000000797 -0.000002054 15 6 0.000000119 -0.000000854 -0.000001190 16 6 0.000000139 -0.000000577 -0.000000196 17 6 -0.000000241 0.000001433 0.000000505 18 6 0.000000349 -0.000000872 -0.000001134 19 6 0.000000059 -0.000000408 -0.000000031 20 6 -0.000000309 0.000001700 0.000000446 21 6 0.000000226 -0.000001491 0.000002967 22 6 0.000000377 -0.000002100 -0.000001429 23 6 -0.000000152 0.000000752 0.000000247 24 6 0.000000106 -0.000000287 -0.000001144 25 6 -0.000000143 0.000000207 0.000003810 26 6 0.000000285 -0.000000933 -0.000001283 27 6 -0.000000116 0.000000913 -0.000000738 28 6 0.000000138 -0.000000360 -0.000001202 29 6 -0.000000198 0.000001459 -0.000000528 30 6 -0.000000124 0.000000823 -0.000000774 31 6 -0.000000238 0.000001387 -0.000000588 32 1 0.000000268 -0.000001004 -0.000001514 33 1 0.000000117 -0.000001086 0.000001071 34 1 0.000000325 -0.000001851 0.000000723 35 1 -0.000000197 0.000001505 -0.000001806 36 1 -0.000000108 0.000001143 -0.000002052 37 1 0.000000045 0.000000517 -0.000003017 38 1 -0.000000238 0.000001117 0.000001369 39 1 -0.000000437 0.000002144 0.000000601 40 1 0.000000218 -0.000001126 -0.000000232 41 1 -0.000000511 0.000002593 0.000000654 42 1 0.000000284 -0.000002226 0.000002696 43 1 0.000000602 -0.000002788 -0.000001646 44 1 -0.000000382 0.000000906 0.000004590 45 1 0.000000404 -0.000001862 -0.000001600 46 1 -0.000000251 0.000001385 -0.000000541 47 1 0.000000207 -0.000000873 -0.000001331 48 1 -0.000000430 0.000002390 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004590 RMS 0.000001253 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 0.000000027 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= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00171 0.00347 0.00355 0.00551 Eigenvalues --- 0.00616 0.00948 0.01234 0.01492 0.01631 Eigenvalues --- 0.01836 0.01943 0.01986 0.02074 0.02086 Eigenvalues --- 0.02136 0.02146 0.02164 0.02177 0.02197 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02267 0.02278 0.02301 0.02313 0.02475 Eigenvalues --- 0.02519 0.02638 0.02838 0.02938 0.03869 Eigenvalues --- 0.04833 0.04960 0.05494 0.05620 0.05683 Eigenvalues --- 0.05741 0.05853 0.06359 0.06682 0.06834 Eigenvalues --- 0.07441 0.08055 0.08340 0.09354 0.12337 Eigenvalues --- 0.14198 0.14311 0.15848 0.15981 0.15999 Eigenvalues --- 0.16003 0.16003 0.16008 0.16018 0.16035 Eigenvalues --- 0.16056 0.16077 0.16121 0.17034 0.17129 Eigenvalues --- 0.17676 0.18896 0.20436 0.21927 0.22385 Eigenvalues --- 0.22736 0.23247 0.23477 0.23942 0.24285 Eigenvalues --- 0.24474 0.24714 0.24955 0.25015 0.25121 Eigenvalues --- 0.25388 0.25752 0.25818 0.26585 0.27457 Eigenvalues --- 0.28708 0.29277 0.29845 0.30764 0.31966 Eigenvalues --- 0.32433 0.32890 0.34381 0.34458 0.34473 Eigenvalues --- 0.34532 0.34780 0.34833 0.35245 0.35402 Eigenvalues --- 0.35422 0.35443 0.35494 0.35533 0.35554 Eigenvalues --- 0.35629 0.35677 0.35887 0.36031 0.36202 Eigenvalues --- 0.37122 0.41465 0.42151 0.42628 0.42745 Eigenvalues --- 0.42983 0.44622 0.45560 0.45778 0.46495 Eigenvalues --- 0.46800 0.47166 0.47624 0.47763 0.48180 Eigenvalues --- 0.48841 0.49144 0.50153 0.50802 0.52772 Eigenvalues --- 0.53452 0.54755 0.56322 0.57269 0.61739 Eigenvalues --- 0.65745 0.66480 1.26735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.13319620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.42999526D-04 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 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 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0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.066368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709263 2.571359 2 9 0 -3.564335 -1.101397 1.742714 3 9 0 -7.000651 -1.092412 -1.427758 4 8 0 -0.861641 0.273353 -1.259775 5 7 0 -2.120108 2.033932 0.719890 6 7 0 1.546558 -1.026233 0.237128 7 7 0 -1.816566 2.732726 -0.393757 8 7 0 -3.499047 3.732967 0.722395 9 7 0 8.638084 0.955656 -1.671415 10 6 0 -1.551099 -0.214857 -0.139020 11 6 0 -0.886720 -1.567961 0.262902 12 6 0 -1.421559 0.801587 1.018308 13 6 0 -3.028170 -0.455066 -0.473508 14 6 0 -0.802796 -2.519034 -0.932082 15 6 0 0.476096 -1.389254 0.874503 16 6 0 -3.962145 -0.883091 0.470032 17 6 0 -3.505823 -0.255399 -1.770190 18 6 0 2.646861 -0.972228 1.061824 19 6 0 -5.298108 -1.104231 0.181629 20 6 0 -4.838129 -0.464433 -2.111034 21 6 0 -3.125363 2.640803 1.368324 22 6 0 2.399012 -1.310558 2.369013 23 6 0 -5.713728 -0.885729 -1.123079 24 6 0 3.941211 -0.567680 0.495448 25 6 0 -2.673279 3.739749 -0.348515 26 6 0 5.121309 -0.598828 1.252648 27 6 0 4.005431 -0.137101 -0.837326 28 6 0 6.329450 -0.207813 0.701090 29 6 0 5.208916 0.255554 -1.400092 30 6 0 6.380271 0.223313 -0.632150 31 6 0 7.625042 0.627024 -1.205571 32 1 0 -1.531936 -2.012263 1.027352 33 1 0 -0.362464 1.029546 1.164188 34 1 0 -1.834808 0.404872 1.945673 35 1 0 -0.143713 -2.105423 -1.696730 36 1 0 -1.792604 -2.678731 -1.367369 37 1 0 -0.405871 -3.486441 -0.613737 38 1 0 -1.052407 1.228950 -1.322037 39 1 0 -2.797163 0.066064 -2.525138 40 1 0 -5.986650 -1.434921 0.949953 41 1 0 -5.197077 -0.306484 -3.121716 42 1 0 -3.540251 2.262323 2.292261 43 1 0 3.081810 -1.342832 3.205990 44 1 0 -2.693217 4.502190 -1.115115 45 1 0 5.103074 -0.937852 2.283193 46 1 0 3.093043 -0.114570 -1.422654 47 1 0 7.237068 -0.236514 1.294459 48 1 0 5.248667 0.588807 -2.431737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432248 0.000000 3 F 8.740792 4.675494 0.000000 4 O 4.603964 4.267252 6.291342 0.000000 5 N 5.065616 3.600313 6.181110 2.932993 0.000000 6 N 2.560129 5.328571 8.708101 3.119146 4.800220 7 N 5.924161 4.724374 6.524997 2.776758 1.349319 8 N 7.146082 4.941294 6.337876 4.780568 2.188195 9 N 9.347202 12.836930 15.774156 9.533088 11.073378 10 C 3.855027 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094697 6.361181 2.389480 3.834542 12 C 3.663266 2.955944 6.379400 2.404622 1.447652 13 C 5.009696 2.369991 4.134902 2.417159 2.905837 14 C 3.915619 4.097600 6.379212 2.812165 5.019344 15 C 1.747908 4.142673 7.828810 3.018103 4.299114 16 C 5.222579 1.351158 3.588586 3.733995 3.458981 17 C 6.249025 3.613811 3.609942 2.744412 3.655371 18 C 2.535927 6.249741 9.964284 4.387583 5.646053 19 C 6.528528 2.333015 2.342845 4.863910 4.498608 20 C 7.393879 4.108485 2.353237 4.132968 4.652268 21 C 5.946975 3.786413 6.064060 4.199542 1.341379 22 C 1.711329 5.999793 10.139859 5.129205 5.858982 23 C 7.487969 3.588757 1.338551 4.990482 4.983479 24 C 3.976785 7.627172 11.121979 5.182233 6.599874 25 C 7.065164 5.348262 6.575766 4.016008 2.087414 26 C 4.701656 8.713963 12.424577 6.547417 7.723560 27 C 4.970654 8.055299 11.063231 4.902584 6.682854 28 C 6.075741 9.988516 13.527975 7.469157 8.741899 29 C 6.288126 9.417456 12.283782 6.072205 7.833999 30 C 6.762373 10.309706 13.468973 7.269231 8.795612 31 C 8.187137 11.699657 14.728093 8.494222 10.032683 32 H 2.769454 2.339245 6.064696 3.302164 4.100265 33 H 3.272979 3.889421 7.435484 2.587779 2.072560 34 H 3.395205 2.302456 6.348845 3.352500 2.058586 35 H 4.378027 4.953635 6.936580 2.522881 5.184636 36 H 4.785777 3.911475 5.444613 3.097269 5.164601 37 H 3.825258 4.606213 7.062941 3.842024 5.932258 38 H 5.199032 4.597064 6.386040 0.976439 2.440788 39 H 6.456628 4.490666 4.496179 2.321715 3.855012 40 H 6.931661 2.570470 2.607493 5.836678 5.199618 41 H 8.349395 5.192341 2.596162 4.753844 5.450066 42 H 5.850894 3.408400 6.088281 4.873183 2.131038 43 H 2.446996 6.809604 11.099115 6.172999 6.681555 44 H 8.000511 6.350292 7.067624 4.610710 3.128576 45 H 4.433105 8.685784 12.660775 7.042547 7.965536 46 H 4.898830 7.437343 10.140950 3.977002 6.031873 47 H 6.776345 10.845242 14.520871 8.507242 9.645818 48 H 7.111681 9.897063 12.404849 6.229677 8.143708 6 7 8 9 10 6 N 0.000000 7 N 5.083149 0.000000 8 N 6.952956 2.253224 0.000000 9 N 7.606586 10.681296 12.678869 0.000000 10 C 3.224175 2.970456 4.485738 10.370042 0.000000 11 C 2.492986 4.448789 5.927496 10.041520 1.560074 12 C 3.572239 2.424718 3.605066 10.414162 1.545752 13 C 4.664694 3.411212 4.380814 11.812137 1.533401 14 C 3.019101 5.375733 7.006751 10.087135 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552637 16 C 5.515482 4.292293 4.646088 12.912495 2.574999 17 C 5.490908 3.698249 4.703199 12.204543 2.546233 18 C 1.376120 5.980601 7.747661 6.861638 4.431536 19 C 6.845335 5.212912 5.189174 14.208953 3.864437 20 C 6.825959 4.722363 5.238284 13.557958 3.841314 21 C 6.045958 2.196891 1.322757 12.266149 3.592378 22 C 2.313537 6.461590 7.933196 7.770895 4.805640 23 C 7.387941 5.367775 5.444533 14.479844 4.329656 24 C 2.451807 6.695921 8.596772 5.392260 5.540081 25 C 6.392542 1.322913 1.352326 11.723829 4.116076 26 C 3.740695 7.870452 9.662098 4.830556 6.826801 27 C 2.826847 6.506021 8.586463 4.832317 5.600777 28 C 4.874538 8.729435 10.589124 3.508879 7.925206 29 C 4.211452 7.517080 9.613842 3.510406 6.892706 30 C 5.067721 8.575671 10.571347 2.591161 7.958757 31 C 6.462399 9.707573 11.709367 1.162439 9.276198 32 H 3.327737 4.961400 6.080311 10.932575 2.142769 33 H 2.954663 2.728082 4.164351 9.436946 2.158644 34 H 4.049794 3.300329 3.916926 11.093609 2.193286 35 H 2.785943 5.282411 7.155223 9.300043 2.825144 36 H 4.056497 5.498397 6.956215 11.049908 2.763665 37 H 3.254009 6.380948 7.966984 10.131339 3.498595 38 H 3.777759 1.925353 4.054115 9.700637 1.932045 39 H 5.262238 3.551823 4.948261 11.501526 2.706502 40 H 7.577887 6.046854 5.739949 15.048896 4.727423 41 H 7.568123 5.301548 5.829035 13.968108 4.711477 42 H 6.396390 3.225998 2.151505 12.873614 4.000534 43 H 3.357286 7.318636 8.674079 7.742371 5.824540 44 H 7.097021 2.102349 2.148838 11.886368 4.950527 45 H 4.104022 8.277718 9.912069 5.632104 7.118136 46 H 2.444918 5.768014 7.928456 5.652852 4.819318 47 H 5.841533 9.676505 11.460724 3.490060 8.904337 48 H 4.841158 7.659456 9.816149 3.492966 7.220751 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504413 2.901993 3.869072 2.485099 0.000000 16 C 3.157560 3.097309 1.394913 3.824096 4.485284 17 C 3.565947 3.638282 1.396210 3.623923 4.912810 18 C 3.671427 4.438509 5.901752 4.274156 2.218383 19 C 4.436439 4.399978 2.450151 4.842504 5.822606 20 C 4.739934 4.802972 2.440806 4.679233 6.165201 21 C 4.893584 2.531436 3.603636 6.108199 5.427312 22 C 3.911266 4.569719 6.185959 4.754915 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935946 5.559458 7.037316 5.324587 3.581297 25 C 5.633596 3.473874 4.211656 6.558324 6.141742 26 C 6.165649 6.695163 8.331523 6.599641 4.727131 27 C 5.214500 5.811776 7.050178 5.366715 4.117579 28 C 7.356298 7.822893 9.434291 7.673195 5.973912 29 C 6.576286 7.078843 8.319442 6.637624 5.502614 30 C 7.537835 7.995435 9.434200 7.694601 6.303147 31 C 8.912041 9.317570 10.733021 9.000052 7.713593 32 H 1.094573 2.816029 2.629859 2.151242 2.108007 33 H 2.798965 1.093128 3.462962 4.144955 2.576372 34 H 2.760917 1.090029 2.831262 4.230337 3.115537 35 H 2.163581 4.177922 3.541192 1.090941 2.740128 36 H 2.170765 4.235771 2.696349 1.093023 3.440312 37 H 2.163395 4.699190 4.010654 1.093056 2.718625 38 H 3.219036 2.407515 2.731218 3.776473 3.743808 39 H 3.754065 3.871601 2.129349 3.632913 4.938597 40 H 5.147720 5.083965 3.426217 5.620471 6.463348 41 H 5.623712 5.711581 3.426257 5.385125 7.023321 42 H 5.082381 2.871508 3.910999 6.383684 5.610267 43 H 4.945875 5.446542 7.187397 5.796314 3.496817 44 H 6.481442 4.456800 5.009814 7.273566 6.979414 45 H 6.352657 6.869965 8.599395 6.907781 4.857684 46 H 4.559821 5.213375 6.203713 4.604310 3.708121 47 H 8.296553 8.725007 10.418665 8.649092 6.871384 48 H 7.039582 7.512657 8.569152 6.966194 6.133628 16 17 18 19 20 16 C 0.000000 17 C 2.370827 0.000000 18 C 6.636047 6.810996 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757630 1.391010 8.145549 2.424299 0.000000 21 C 3.731616 4.287540 6.816635 4.489359 4.968097 22 C 6.652306 7.287897 1.372822 8.004553 8.553535 23 C 2.367711 2.385564 8.641802 1.386632 1.385719 24 C 7.909687 7.790311 1.469619 9.260204 9.158669 25 C 4.868454 4.321515 7.245390 5.534882 5.046602 26 C 9.121536 9.147836 2.509727 10.486503 10.512984 27 C 8.108511 7.569885 2.479903 9.409009 8.940807 28 C 10.316312 10.141108 3.778348 11.673624 11.519058 29 C 9.428798 8.737546 3.759335 10.712068 10.097868 30 C 10.459661 9.962889 4.270505 11.781729 11.336340 31 C 11.804702 11.180054 5.699207 13.112184 12.543595 32 H 2.737069 3.848252 4.306415 3.965327 4.814162 33 H 4.134941 4.488024 3.615745 5.466169 5.743747 34 H 2.891700 4.127455 4.771054 4.169375 5.121767 35 H 4.557343 3.838199 4.084245 5.576594 4.990194 36 H 3.362629 2.994983 5.340598 4.143308 3.838147 37 H 4.538620 4.624578 4.295107 5.499228 5.569501 38 H 4.017313 2.902306 4.920626 5.072546 4.221582 39 H 3.350989 1.084197 6.601648 3.866640 2.149058 40 H 2.152548 3.865870 8.646625 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659527 4.779500 7.089193 4.344941 5.339353 43 H 7.570609 8.327171 2.219003 8.912166 9.579549 44 H 5.755355 4.870739 7.951399 6.316562 5.500895 45 H 9.244930 9.539851 2.743338 10.612673 10.879378 46 H 7.344968 6.609512 2.665949 8.600265 7.968674 47 H 11.248116 11.171487 4.654610 12.614355 12.548295 48 H 9.768613 8.819945 4.627223 10.996842 10.146705 21 22 23 24 25 21 C 0.000000 22 C 6.865373 0.000000 23 C 5.034198 8.842610 0.000000 24 C 7.809785 2.537812 9.794827 0.000000 25 C 2.087965 7.656285 5.589215 7.938368 0.000000 26 C 8.860936 3.027165 11.096145 1.402481 9.063254 27 C 7.964287 3.773354 9.752136 1.402074 7.737833 28 C 9.897136 4.409802 12.199397 2.423939 9.886053 29 C 9.100205 4.955242 10.985601 2.424431 8.681844 30 C 10.010157 5.216337 12.154662 2.801101 9.716611 31 C 11.236167 6.621425 13.424530 4.229822 10.792544 32 H 4.930141 4.212457 4.835372 5.685515 6.023397 33 H 3.204908 3.814897 6.126655 4.638961 3.869539 34 H 2.645420 4.587718 5.111645 6.034186 4.133731 35 H 6.388384 4.860816 5.730777 4.884353 6.510178 36 H 6.128434 5.779455 4.318535 6.387743 6.558242 37 H 6.990516 4.636662 5.932662 5.352250 7.578212 38 H 3.678113 5.655550 5.122438 5.609576 3.143101 39 H 4.679320 7.269667 3.373134 7.411563 4.271884 40 H 4.997352 8.505794 2.161842 9.976026 6.280259 41 H 5.756644 9.426390 2.144062 9.831602 5.516539 42 H 1.081222 6.931538 5.128234 8.198153 3.147718 43 H 7.601010 1.080640 9.813831 2.947281 8.460979 44 H 3.133525 8.476908 6.176829 8.503712 1.081383 45 H 9.019475 2.730975 11.340574 2.164021 9.448677 46 H 7.351885 4.035940 8.845544 2.145650 7.018548 47 H 10.754738 5.070998 13.190493 3.407457 10.803935 48 H 9.422077 5.897061 11.138266 3.408126 8.776416 26 27 28 29 30 26 C 0.000000 27 C 2.413787 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805455 6.136424 8.072414 7.514956 8.387775 33 H 5.721118 4.944252 6.821087 6.181817 7.024337 34 H 7.062242 6.492089 8.281273 7.799390 8.611949 35 H 6.220058 4.672073 7.159071 5.857717 7.008475 36 H 7.680670 6.352798 8.737947 7.591600 8.703925 37 H 6.509333 5.543254 7.605440 6.793137 7.733974 38 H 6.934302 5.261441 7.787755 6.337015 7.532062 39 H 8.798634 7.011796 9.683936 8.086961 9.371950 40 H 11.143493 10.233298 12.379582 11.563785 12.577501 41 H 11.211138 9.483316 12.144315 10.562412 11.853844 42 H 9.180937 8.514040 10.297785 9.706107 10.541656 43 H 2.920384 4.319175 4.255579 5.319343 5.297544 44 H 9.627746 8.153040 10.338822 8.975457 10.043417 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872708 1.084749 3.408245 2.158092 48 H 3.873163 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341344 3.261746 0.000000 34 H 9.973387 2.603380 1.780094 0.000000 35 H 8.249912 3.058834 4.249792 4.735873 0.000000 36 H 9.982297 2.499364 4.712261 4.526218 1.776514 37 H 9.042479 2.476772 4.853560 4.871834 1.774489 38 H 8.699080 4.031753 2.587874 3.459651 3.476228 39 H 10.520375 4.305860 4.524067 4.585747 3.527381 40 H 13.934707 4.492637 6.144182 4.649096 6.449373 41 H 12.998068 5.792901 6.597532 6.122852 5.550067 42 H 11.814093 4.889315 3.590351 2.545345 6.820977 43 H 6.631980 5.145994 4.654047 5.368054 5.917956 44 H 11.022320 6.955345 4.763075 5.185875 7.106250 45 H 4.580462 6.837752 5.915651 7.074676 6.688182 46 H 4.597401 5.567244 4.465566 5.991591 3.809883 47 H 2.673269 8.950981 7.705372 9.117807 8.180218 48 H 2.674341 8.044094 6.679051 8.328936 6.072633 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977426 4.811924 0.000000 39 H 3.143799 4.689566 2.417423 0.000000 40 H 4.950461 6.148086 6.050198 4.949954 0.000000 41 H 4.505077 6.273574 4.772284 2.500856 4.298288 42 H 6.392275 7.163620 4.507813 5.346314 4.632092 43 H 6.816169 5.599044 6.648972 8.330255 9.345328 44 H 7.241572 8.324755 3.667311 4.655983 7.096513 45 H 7.994226 6.725770 7.455378 9.302777 11.180634 46 H 5.517928 4.926080 4.358890 5.995218 9.476994 47 H 9.725468 8.521605 8.815272 10.740888 13.282379 48 H 7.835126 7.203234 6.429989 8.063335 11.906455 41 42 43 44 45 41 H 0.000000 42 H 6.217314 0.000000 43 H 10.471573 7.594980 0.000000 44 H 5.780926 4.164695 9.283703 0.000000 45 H 11.649239 9.216738 2.258555 10.095776 0.000000 46 H 8.464616 7.965601 4.788851 7.408768 4.295500 47 H 13.195281 11.108123 4.705748 11.263743 2.454262 48 H 10.506721 10.117406 6.341172 8.951066 4.958070 46 47 48 46 H 0.000000 47 H 4.956865 0.000000 48 H 2.481875 4.303420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758248 0.0626000 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318992304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3198 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000272 -0.000002295 -0.000001650 2 9 0.000000310 -0.000001730 -0.000000498 3 9 -0.000000126 0.000000976 0.000000295 4 8 0.000000040 0.000000838 0.000000290 5 7 -0.000000039 -0.000000878 0.000002211 6 7 0.000000467 0.000000022 -0.000001145 7 7 0.000000129 0.000000396 0.000002691 8 7 0.000000139 -0.000000686 0.000004039 9 7 -0.000000178 0.000001897 -0.000000474 10 6 0.000000139 0.000000093 0.000000119 11 6 -0.000000001 -0.000000327 -0.000001112 12 6 0.000000203 -0.000000882 0.000001111 13 6 -0.000000156 0.000000287 -0.000000118 14 6 -0.000000031 0.000000595 -0.000002240 15 6 0.000000314 -0.000000858 -0.000000931 16 6 -0.000000140 -0.000000766 0.000000368 17 6 -0.000000342 0.000001435 0.000000342 18 6 -0.000000256 -0.000000999 -0.000001433 19 6 0.000000404 -0.000000382 0.000000214 20 6 -0.000000447 0.000001658 0.000000541 21 6 0.000000018 -0.000001286 0.000002959 22 6 0.000000668 -0.000002006 -0.000001479 23 6 -0.000000204 0.000000853 -0.000000151 24 6 0.000000188 -0.000000272 -0.000000962 25 6 -0.000000608 -0.000000010 0.000004214 26 6 0.000000361 -0.000000974 -0.000001217 27 6 -0.000000178 0.000001025 -0.000001006 28 6 0.000000060 -0.000000484 -0.000000928 29 6 -0.000000299 0.000001467 -0.000000507 30 6 0.000000038 0.000000887 -0.000000892 31 6 -0.000000571 0.000001306 -0.000000600 32 1 0.000000257 -0.000000924 -0.000001483 33 1 0.000000188 -0.000001110 0.000001125 34 1 0.000000235 -0.000001899 0.000000719 35 1 -0.000000179 0.000001564 -0.000001792 36 1 -0.000000102 0.000001197 -0.000002016 37 1 -0.000000020 0.000000567 -0.000002964 38 1 -0.000000394 0.000001275 0.000001387 39 1 -0.000000358 0.000002146 0.000000655 40 1 0.000000156 -0.000001150 -0.000000232 41 1 -0.000000526 0.000002586 0.000000645 42 1 0.000000236 -0.000002184 0.000002723 43 1 0.000000608 -0.000002799 -0.000001673 44 1 -0.000000313 0.000000783 0.000004627 45 1 0.000000406 -0.000001888 -0.000001673 46 1 -0.000000158 0.000001410 -0.000000479 47 1 0.000000252 -0.000000904 -0.000001315 48 1 -0.000000461 0.000002429 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004627 RMS 0.000001261 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 0.000000080 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= -5.82D-11 DEPred=-1.07D-11 R= 5.46D+00 Trust test= 5.46D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00096 0.00179 0.00310 0.00347 0.00537 Eigenvalues --- 0.00603 0.00948 0.01197 0.01491 0.01635 Eigenvalues --- 0.01837 0.01939 0.01991 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02161 0.02177 0.02197 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02268 0.02278 0.02300 0.02312 0.02479 Eigenvalues --- 0.02520 0.02627 0.02835 0.02969 0.03868 Eigenvalues --- 0.04827 0.04956 0.05480 0.05616 0.05682 Eigenvalues --- 0.05738 0.05854 0.06332 0.06586 0.06834 Eigenvalues --- 0.07487 0.08057 0.08384 0.09344 0.12239 Eigenvalues --- 0.14186 0.14297 0.15854 0.15982 0.15998 Eigenvalues --- 0.16003 0.16003 0.16008 0.16018 0.16034 Eigenvalues --- 0.16064 0.16079 0.16115 0.17052 0.17181 Eigenvalues --- 0.17628 0.18907 0.20551 0.21928 0.22385 Eigenvalues --- 0.22737 0.23223 0.23480 0.23892 0.24294 Eigenvalues --- 0.24493 0.24714 0.24954 0.25014 0.25118 Eigenvalues --- 0.25452 0.25749 0.25811 0.26625 0.27473 Eigenvalues --- 0.28668 0.29282 0.29846 0.30707 0.31895 Eigenvalues --- 0.32444 0.32933 0.34360 0.34458 0.34467 Eigenvalues --- 0.34530 0.34775 0.34799 0.35245 0.35402 Eigenvalues --- 0.35422 0.35438 0.35492 0.35546 0.35560 Eigenvalues --- 0.35632 0.35689 0.35881 0.36028 0.36201 Eigenvalues --- 0.36945 0.41475 0.42168 0.42640 0.42741 Eigenvalues --- 0.42963 0.44844 0.45566 0.45759 0.46484 Eigenvalues --- 0.46802 0.47282 0.47620 0.47753 0.48172 Eigenvalues --- 0.48887 0.49158 0.50008 0.50780 0.52735 Eigenvalues --- 0.53454 0.54778 0.56195 0.57265 0.61775 Eigenvalues --- 0.65708 0.66293 1.26702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.98016226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33063 0.66937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 -0.00000 -0.00000 2.63845 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 -0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 0.00000 -0.00000 0.00000 0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 -0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 -0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 -0.00000 -0.00000 0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A41 2.15818 -0.00000 -0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 -0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 -0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 -0.00000 0.00000 2.07608 A47 2.20659 -0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 -0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 -0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 -0.00000 -0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 -0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A68 2.15755 -0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 -0.00000 0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 -0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 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-0.72374 D7 1.39851 0.00000 -0.00000 0.00000 -0.00000 1.39851 D8 3.10328 -0.00000 0.00000 0.00000 0.00001 3.10329 D9 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 -0.00000 0.00000 0.00000 0.00001 -0.98961 D11 1.09527 0.00000 0.00000 0.00000 0.00001 1.09528 D12 -3.12681 -0.00000 0.00000 0.00000 0.00001 -3.12681 D13 2.10343 -0.00000 0.00001 0.00001 0.00001 2.10345 D14 -2.09487 0.00000 0.00001 0.00001 0.00002 -2.09485 D15 -0.03377 0.00000 0.00001 0.00001 0.00002 -0.03375 D16 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00619 D17 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D18 -3.10327 -0.00000 -0.00000 -0.00000 -0.00001 -3.10328 D19 0.04557 -0.00000 -0.00000 -0.00000 -0.00001 0.04556 D20 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00668 D21 -3.12327 0.00000 0.00000 -0.00000 0.00000 -3.12327 D22 0.00322 -0.00000 -0.00000 0.00000 -0.00000 0.00322 D23 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D24 0.00463 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.14116 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0.00216 D80 -3.13932 -0.00000 -0.00000 0.00000 -0.00000 -3.13932 D81 -0.00043 -0.00000 -0.00000 0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 -0.00000 0.00000 -0.00000 3.13241 D84 -0.00817 0.00000 -0.00000 0.00000 0.00000 -0.00817 D85 0.00174 -0.00000 0.00000 -0.00000 0.00000 0.00174 D86 -3.13559 -0.00000 0.00001 -0.00000 0.00001 -3.13559 D87 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13901 D88 0.00168 0.00000 0.00000 -0.00000 0.00000 0.00168 D89 -3.04742 0.00000 0.00005 -0.00000 0.00004 -3.04738 D90 0.09475 0.00000 0.00005 -0.00000 0.00004 0.09479 D91 0.09866 0.00000 0.00005 -0.00000 0.00005 0.09870 D92 -3.04236 0.00000 0.00005 -0.00000 0.00005 -3.04231 D93 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 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3.14012 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.982160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709291 2.571358 2 9 0 -3.564331 -1.101381 1.742723 3 9 0 -7.000661 -1.092406 -1.427733 4 8 0 -0.861642 0.273326 -1.259792 5 7 0 -2.120088 2.033933 0.719863 6 7 0 1.546552 -1.026236 0.237132 7 7 0 -1.816549 2.732713 -0.393793 8 7 0 -3.499004 3.732986 0.722367 9 7 0 8.638066 0.955714 -1.671392 10 6 0 -1.551098 -0.214868 -0.139028 11 6 0 -0.886725 -1.567972 0.262906 12 6 0 -1.421548 0.801586 1.018291 13 6 0 -3.028171 -0.455074 -0.473508 14 6 0 -0.802806 -2.519056 -0.932069 15 6 0 0.476092 -1.389266 0.874506 16 6 0 -3.962144 -0.883084 0.470042 17 6 0 -3.505829 -0.255416 -1.770189 18 6 0 2.646857 -0.972238 1.061825 19 6 0 -5.298110 -1.104220 0.181647 20 6 0 -4.838138 -0.464446 -2.111025 21 6 0 -3.125328 2.640824 1.368302 22 6 0 2.399012 -1.310582 2.369012 23 6 0 -5.713735 -0.885727 -1.123062 24 6 0 3.941204 -0.567679 0.495453 25 6 0 -2.673249 3.739746 -0.348552 26 6 0 5.121312 -0.598883 1.252635 27 6 0 4.005411 -0.137032 -0.837301 28 6 0 6.329450 -0.207853 0.701082 29 6 0 5.208893 0.255638 -1.400062 30 6 0 6.380259 0.223343 -0.632136 31 6 0 7.625026 0.627069 -1.205553 32 1 0 -1.531943 -2.012263 1.027360 33 1 0 -0.362451 1.029538 1.164166 34 1 0 -1.834799 0.404881 1.945659 35 1 0 -0.143716 -2.105458 -1.696718 36 1 0 -1.792614 -2.678747 -1.367359 37 1 0 -0.405892 -3.486465 -0.613714 38 1 0 -1.052404 1.228923 -1.322062 39 1 0 -2.797171 0.066036 -2.525144 40 1 0 -5.986651 -1.434899 0.949976 41 1 0 -5.197090 -0.306505 -3.121707 42 1 0 -3.540211 2.262359 2.292249 43 1 0 3.081811 -1.342858 3.205987 44 1 0 -2.693184 4.502179 -1.115160 45 1 0 5.103086 -0.937965 2.283161 46 1 0 3.093016 -0.114459 -1.422615 47 1 0 7.237076 -0.236598 1.294436 48 1 0 5.248635 0.588945 -2.431690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432248 0.000000 3 F 8.740791 4.675493 0.000000 4 O 4.603977 4.267252 6.291342 0.000000 5 N 5.065635 3.600316 6.181113 2.932995 0.000000 6 N 2.560129 5.328562 8.708100 3.119141 4.800200 7 N 5.924182 4.724375 6.524997 2.776757 1.349319 8 N 7.146100 4.941306 6.337897 4.780573 2.188195 9 N 9.347201 12.836912 15.774155 9.533075 11.073326 10 C 3.855037 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094695 6.361182 2.389480 3.834542 12 C 3.663285 2.955943 6.379399 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417159 2.905840 14 C 3.915609 4.097601 6.379218 2.812163 5.019345 15 C 1.747907 4.142667 7.828810 3.018107 4.299111 16 C 5.222580 1.351158 3.588586 3.733996 3.458984 17 C 6.249031 3.613811 3.609942 2.744413 3.655374 18 C 2.535926 6.249732 9.964283 4.387585 5.646040 19 C 6.528527 2.333015 2.342845 4.863910 4.498611 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946993 3.786425 6.064076 4.199548 1.341379 22 C 1.711330 5.999788 10.139858 5.129215 5.858988 23 C 7.487970 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627160 11.121977 5.182229 6.599849 25 C 7.065184 5.348268 6.575776 4.016011 2.087414 26 C 4.701655 8.713958 12.424579 6.547425 7.723564 27 C 4.970654 8.055277 11.063226 4.902560 6.682784 28 C 6.075740 9.988508 13.527976 7.469160 8.741891 29 C 6.288125 9.417434 12.283778 6.072181 7.833926 30 C 6.762371 10.309690 13.468971 7.269221 8.795569 31 C 8.187135 11.699640 14.728092 8.494210 10.032634 32 H 2.769451 2.339241 6.064693 3.302164 4.100265 33 H 3.272999 3.889419 7.435484 2.587783 2.072560 34 H 3.395223 2.302453 6.348840 3.352500 2.058586 35 H 4.378015 4.953639 6.936593 2.522883 5.184639 36 H 4.785770 3.911480 5.444619 3.097260 5.164600 37 H 3.825241 4.606208 7.062940 3.842025 5.932259 38 H 5.199049 4.597064 6.386039 0.976439 2.440789 39 H 6.456634 4.490666 4.496179 2.321714 3.855014 40 H 6.931658 2.570471 2.607492 5.836679 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450069 42 H 5.850910 3.408417 6.088302 4.873190 2.131038 43 H 2.446998 6.809600 11.099114 6.173010 6.681564 44 H 8.000530 6.350297 7.067633 4.610712 3.128576 45 H 4.433104 8.685786 12.660777 7.042564 7.965571 46 H 4.898829 7.437314 10.140943 3.976959 6.031771 47 H 6.776345 10.845239 14.520874 8.507252 9.645827 48 H 7.111680 9.897035 12.404843 6.229643 8.143609 6 7 8 9 10 6 N 0.000000 7 N 5.083130 0.000000 8 N 6.952934 2.253224 0.000000 9 N 7.606587 10.681243 12.678794 0.000000 10 C 3.224167 2.970455 4.485744 10.370027 0.000000 11 C 2.492986 4.448788 5.927500 10.041521 1.560074 12 C 3.572221 2.424718 3.605066 10.414125 1.545752 13 C 4.664690 3.411212 4.380827 11.812127 1.533402 14 C 3.019110 5.375732 7.006759 10.087155 2.549144 15 C 1.297660 4.884208 6.485523 8.865571 2.552638 16 C 5.515476 4.292293 4.646103 12.912483 2.575000 17 C 5.490907 3.698249 4.703215 12.204540 2.546233 18 C 1.376119 5.980592 7.747643 6.861637 4.431533 19 C 6.845331 5.212912 5.189192 14.208944 3.864438 20 C 6.825960 4.722363 5.238304 13.557958 3.841314 21 C 6.045936 2.196891 1.322757 12.266083 3.592384 22 C 2.313537 6.461600 7.933197 7.770892 4.805645 23 C 7.387939 5.367775 5.444553 14.479840 4.329657 24 C 2.451807 6.695898 8.596738 5.392259 5.540074 25 C 6.392522 1.322913 1.352326 11.723762 4.116078 26 C 3.740693 7.870461 9.662097 4.830556 6.826803 27 C 2.826850 6.505947 8.586376 4.832317 5.600753 28 C 4.874537 8.729431 10.589107 3.508878 7.925204 29 C 4.211454 7.517001 9.613747 3.510406 6.892682 30 C 5.067721 8.575628 10.571287 2.591161 7.958744 31 C 6.462399 9.707524 11.709297 1.162439 9.276183 32 H 3.327738 4.961398 6.080316 10.932577 2.142769 33 H 2.954639 2.728085 4.164348 9.436903 2.158644 34 H 4.049777 3.300329 3.916926 11.093574 2.193285 35 H 2.785947 5.282413 7.155234 9.300059 2.825146 36 H 4.056503 5.498391 6.956224 11.049925 2.763662 37 H 3.254028 6.380947 7.966990 10.131377 3.498595 38 H 3.777751 1.925353 4.054118 9.700613 1.932045 39 H 5.262239 3.551822 4.948275 11.501525 2.706502 40 H 7.577883 6.046855 5.739967 15.048886 4.727424 41 H 7.568125 5.301549 5.829055 13.968112 4.711478 42 H 6.396368 3.225999 2.151504 12.873547 4.000542 43 H 3.357286 7.318650 8.674082 7.742366 5.824546 44 H 7.097002 2.102349 2.148838 11.886297 4.950528 45 H 4.104017 8.277759 9.912105 5.632104 7.118148 46 H 2.444923 5.767901 7.928336 5.652853 4.819281 47 H 5.841531 9.676520 11.460728 3.490059 8.904341 48 H 4.841161 7.659346 9.816021 3.492966 7.220719 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069618 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824100 4.485282 17 C 3.565948 3.638282 1.396210 3.623927 4.912812 18 C 3.671426 4.438498 5.901750 4.274159 2.218382 19 C 4.436438 4.399977 2.450151 4.842508 5.822603 20 C 4.739935 4.802972 2.440806 4.679238 6.165203 21 C 4.893588 2.531437 3.603649 6.108206 5.427309 22 C 3.911266 4.569724 6.185962 4.754912 2.436670 23 C 5.068175 5.084810 2.796362 5.178945 6.523633 24 C 4.935946 5.559438 7.037311 5.324595 3.581297 25 C 5.633597 3.473874 4.211662 6.558327 6.141741 26 C 6.165647 6.695166 8.331526 6.599634 4.727129 27 C 5.214503 5.811722 7.050162 5.366747 4.117580 28 C 7.356297 7.822887 9.434291 7.673194 5.973911 29 C 6.576289 7.078788 8.319426 6.637656 5.502615 30 C 7.537836 7.995403 9.434191 7.694617 6.303147 31 C 8.912042 9.317534 10.733012 9.000069 7.713592 32 H 1.094573 2.816028 2.629856 2.151242 2.108007 33 H 2.798962 1.093128 3.462963 4.144952 2.576367 34 H 2.760914 1.090029 2.831259 4.230335 3.115533 35 H 2.163581 4.177922 3.541200 1.090941 2.740125 36 H 2.170765 4.235768 2.696349 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093055 2.718628 38 H 3.219036 2.407516 2.731217 3.776472 3.743811 39 H 3.754065 3.871601 2.129349 3.632916 4.938600 40 H 5.147720 5.083965 3.426217 5.620475 6.463345 41 H 5.623713 5.711581 3.426257 5.385130 7.023324 42 H 5.082387 2.871509 3.911015 6.383694 5.610263 43 H 4.945875 5.446550 7.187401 5.796309 3.496817 44 H 6.481442 4.456799 5.009819 7.273568 6.979413 45 H 6.352651 6.869991 8.599404 6.907757 4.857680 46 H 4.559827 5.213295 6.203689 4.604362 3.708125 47 H 8.296551 8.725013 10.418669 8.649083 6.871382 48 H 7.039587 7.512585 8.569130 6.966238 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810997 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145550 2.424299 0.000000 21 C 3.731630 4.287553 6.816617 4.489374 4.968112 22 C 6.652304 7.287902 1.372822 8.004551 8.553539 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909680 7.790311 1.469619 9.260198 9.158670 25 C 4.868461 4.321523 7.245377 5.534890 5.046612 26 C 9.121535 9.147841 2.509727 10.486502 10.512989 27 C 8.108495 7.569877 2.479904 9.408996 8.940802 28 C 10.316309 10.141112 3.778348 11.673621 11.519063 29 C 9.428781 8.737538 3.759335 10.712055 10.097863 30 C 10.459650 9.962887 4.270505 11.781721 11.336340 31 C 11.804690 11.180051 5.699207 13.112174 12.543594 32 H 2.737065 3.848249 4.306414 3.965323 4.814159 33 H 4.134940 4.488026 3.615731 5.466168 5.743749 34 H 2.891695 4.127452 4.771043 4.169370 5.121764 35 H 4.557351 3.838211 4.084243 5.576604 4.990208 36 H 3.362634 2.994982 5.340600 4.143315 3.838149 37 H 4.538617 4.624578 4.295118 5.499226 5.569502 38 H 4.017313 2.902305 4.920626 5.072545 4.221581 39 H 3.350989 1.084197 6.601651 3.866640 2.149059 40 H 2.152548 3.865870 8.646619 1.083406 3.410364 41 H 3.841639 2.165542 8.914743 3.399809 1.084098 42 H 3.659547 4.779516 7.089173 4.344963 5.339373 43 H 7.570608 8.327177 2.219003 8.912164 9.579553 44 H 5.755362 4.870746 7.951387 6.316569 5.500904 45 H 9.244934 9.539860 2.743337 10.612675 10.879385 46 H 7.344945 6.609496 2.665950 8.600248 7.968664 47 H 11.248116 11.171495 4.654610 12.614355 12.548302 48 H 9.768591 8.819931 4.627223 10.996825 10.146697 21 22 23 24 25 21 C 0.000000 22 C 6.865374 0.000000 23 C 5.034214 8.842610 0.000000 24 C 7.809752 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589225 7.938339 0.000000 26 C 8.860934 3.027165 11.096146 1.402481 9.063259 27 C 7.964208 3.773352 9.752129 1.402074 7.737751 28 C 9.897119 4.409801 12.199398 2.423938 9.886043 29 C 9.100121 4.955239 10.985593 2.424430 8.681754 30 C 10.010102 5.216335 12.154659 2.801100 9.716558 31 C 11.236105 6.621422 13.424526 4.229821 10.792482 32 H 4.930145 4.212457 4.835369 5.685515 6.023398 33 H 3.204904 3.814903 6.126655 4.638935 3.869540 34 H 2.645420 4.587722 5.111641 6.034167 4.133731 35 H 6.388393 4.860808 5.730789 4.884357 6.510185 36 H 6.128443 5.779453 4.318541 6.387749 6.558243 37 H 6.990521 4.636659 5.932662 5.352270 7.578215 38 H 3.678116 5.655562 5.122437 5.609568 3.143102 39 H 4.679332 7.269673 3.373134 7.411564 4.271892 40 H 4.997367 8.505790 2.161842 9.976019 6.280268 41 H 5.756660 9.426395 2.144062 9.831605 5.516549 42 H 1.081221 6.931535 5.128256 8.198119 3.147717 43 H 7.601013 1.080640 9.813831 2.947279 8.460989 44 H 3.133525 8.476916 6.176838 8.503684 1.081383 45 H 9.019506 2.730976 11.340578 2.164020 9.448718 46 H 7.351776 4.035937 8.845533 2.145650 7.018427 47 H 10.754740 5.070998 13.190496 3.407457 10.803946 48 H 9.421965 5.897059 11.138255 3.408125 8.776290 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136428 8.072413 7.514960 8.387777 33 H 5.721121 4.944186 6.821078 6.181752 7.024299 34 H 7.062244 6.492040 8.281266 7.799341 8.611919 35 H 6.220046 4.672104 7.159065 5.857747 7.008487 36 H 7.680662 6.352824 8.737945 7.591626 8.703937 37 H 6.509329 5.543310 7.605446 6.793194 7.734006 38 H 6.934313 5.261399 7.787760 6.336972 7.532042 39 H 8.798642 7.011788 9.683943 8.086954 9.371949 40 H 11.143490 10.233285 12.379577 11.563771 12.577492 41 H 11.211145 9.483315 12.144322 10.562412 11.853847 42 H 9.180930 8.513964 10.297765 9.706025 10.541600 43 H 2.920384 4.319171 4.255578 5.319338 5.297541 44 H 9.627753 8.152955 10.338813 8.975361 10.043362 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341303 3.261745 0.000000 34 H 9.973354 2.603378 1.780094 0.000000 35 H 8.249927 3.058834 4.249789 4.735871 0.000000 36 H 9.982312 2.499366 4.712257 4.526216 1.776515 37 H 9.042515 2.476770 4.853557 4.871831 1.774490 38 H 8.699057 4.031753 2.587880 3.459651 3.476231 39 H 10.520374 4.305858 4.524070 4.585745 3.527393 40 H 13.934697 4.492634 6.144181 4.649092 6.449383 41 H 12.998072 5.792898 6.597534 6.122848 5.550083 42 H 11.814030 4.889323 3.590346 2.545345 6.820987 43 H 6.631975 5.145993 4.654056 5.368061 5.917948 44 H 11.022255 6.955345 4.763075 5.185874 7.106256 45 H 4.580463 6.837745 5.915683 7.074700 6.688154 46 H 4.597401 5.567251 4.465469 5.991522 3.809940 47 H 2.673269 8.950978 7.705380 9.117812 8.180204 48 H 2.674341 8.044100 6.678966 8.328872 6.072680 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811924 0.000000 39 H 3.143793 4.689567 2.417421 0.000000 40 H 4.950470 6.148083 6.050198 4.949954 0.000000 41 H 4.505078 6.273576 4.772283 2.500857 4.298288 42 H 6.392289 7.163627 4.507817 5.346327 4.632114 43 H 6.816166 5.599039 6.648987 8.330263 9.345324 44 H 7.241570 8.324757 3.667312 4.655990 7.096520 45 H 7.994204 6.725739 7.455407 9.302788 11.180635 46 H 5.517971 4.926164 4.358818 5.995202 9.476977 47 H 9.725459 8.521598 8.815287 10.740898 13.282377 48 H 7.835165 7.203310 6.429926 8.063322 11.906438 41 42 43 44 45 41 H 0.000000 42 H 6.217333 0.000000 43 H 10.471578 7.594978 0.000000 44 H 5.780936 4.164694 9.283714 0.000000 45 H 11.649247 9.216764 2.258561 10.095820 0.000000 46 H 8.464611 7.965499 4.788846 7.408643 4.295500 47 H 13.195291 11.108121 4.705748 11.263757 2.454263 48 H 10.506718 10.117299 6.341167 8.950931 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321632692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1327 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1474 487. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000504 -0.000002334 -0.000001460 2 9 0.000000350 -0.000001766 -0.000000249 3 9 -0.000000132 0.000000988 0.000000251 4 8 -0.000000179 0.000001057 0.000000490 5 7 0.000000034 -0.000000764 0.000002314 6 7 0.000000138 -0.000000202 -0.000001116 7 7 -0.000000122 0.000000298 0.000002794 8 7 -0.000000056 -0.000000914 0.000004113 9 7 -0.000000279 0.000001851 -0.000000493 10 6 -0.000000043 0.000000089 0.000000096 11 6 0.000000083 -0.000000364 -0.000001267 12 6 0.000000153 -0.000001048 0.000001066 13 6 -0.000000007 0.000000279 0.000000248 14 6 -0.000000053 0.000000825 -0.000002074 15 6 0.000000257 -0.000000722 -0.000001299 16 6 0.000000051 -0.000000585 -0.000000184 17 6 -0.000000310 0.000001436 0.000000390 18 6 0.000000186 -0.000000860 -0.000001277 19 6 0.000000081 -0.000000409 -0.000000059 20 6 -0.000000323 0.000001695 0.000000463 21 6 0.000000013 -0.000001275 0.000002968 22 6 0.000000436 -0.000002040 -0.000001542 23 6 -0.000000200 0.000000744 0.000000263 24 6 0.000000107 -0.000000303 -0.000001053 25 6 -0.000000209 0.000000186 0.000003918 26 6 0.000000185 -0.000000933 -0.000001304 27 6 -0.000000140 0.000000893 -0.000000699 28 6 0.000000136 -0.000000374 -0.000001165 29 6 -0.000000232 0.000001459 -0.000000559 30 6 -0.000000074 0.000000824 -0.000000776 31 6 -0.000000320 0.000001386 -0.000000584 32 1 0.000000241 -0.000001022 -0.000001469 33 1 0.000000170 -0.000001090 0.000001069 34 1 0.000000300 -0.000001841 0.000000762 35 1 -0.000000196 0.000001509 -0.000001796 36 1 -0.000000109 0.000001148 -0.000002042 37 1 0.000000046 0.000000523 -0.000003006 38 1 -0.000000302 0.000001145 0.000001357 39 1 -0.000000415 0.000002164 0.000000591 40 1 0.000000226 -0.000001129 -0.000000234 41 1 -0.000000502 0.000002595 0.000000656 42 1 0.000000310 -0.000002243 0.000002678 43 1 0.000000574 -0.000002799 -0.000001649 44 1 -0.000000371 0.000000877 0.000004605 45 1 0.000000419 -0.000001861 -0.000001619 46 1 -0.000000219 0.000001397 -0.000000533 47 1 0.000000223 -0.000000886 -0.000001321 48 1 -0.000000430 0.000002397 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004605 RMS 0.000001252 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 0.000000026 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= 6.18D-11 DEPred=-2.98D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00054 0.00149 0.00353 0.00374 0.00563 Eigenvalues --- 0.00631 0.00950 0.01276 0.01500 0.01639 Eigenvalues --- 0.01836 0.01951 0.01997 0.02074 0.02086 Eigenvalues --- 0.02136 0.02147 0.02168 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02306 0.02320 0.02484 Eigenvalues --- 0.02520 0.02625 0.02837 0.02948 0.03871 Eigenvalues --- 0.04897 0.04965 0.05494 0.05621 0.05684 Eigenvalues --- 0.05754 0.05860 0.06313 0.06627 0.06854 Eigenvalues --- 0.07500 0.08063 0.08406 0.09366 0.12474 Eigenvalues --- 0.14198 0.14787 0.15897 0.15982 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16020 0.16035 Eigenvalues --- 0.16070 0.16105 0.16131 0.17058 0.17190 Eigenvalues --- 0.17719 0.18935 0.20598 0.21933 0.22391 Eigenvalues --- 0.22742 0.23289 0.23529 0.23995 0.24331 Eigenvalues --- 0.24540 0.24711 0.24957 0.25016 0.25130 Eigenvalues --- 0.25612 0.25754 0.25812 0.26643 0.27481 Eigenvalues --- 0.28752 0.29284 0.29844 0.30667 0.31962 Eigenvalues --- 0.32493 0.32983 0.34401 0.34460 0.34479 Eigenvalues --- 0.34521 0.34787 0.34871 0.35245 0.35404 Eigenvalues --- 0.35423 0.35445 0.35502 0.35545 0.35564 Eigenvalues --- 0.35634 0.35708 0.35881 0.36032 0.36201 Eigenvalues --- 0.37440 0.41592 0.42336 0.42695 0.42935 Eigenvalues --- 0.42986 0.45321 0.45703 0.45833 0.46489 Eigenvalues --- 0.46801 0.47550 0.47682 0.47839 0.48305 Eigenvalues --- 0.48890 0.49424 0.50198 0.50768 0.52985 Eigenvalues --- 0.53426 0.54944 0.56410 0.57243 0.61800 Eigenvalues --- 0.65693 0.66718 1.26877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.32658808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66493 0.33507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 -0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 -0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 0.00000 0.00000 -0.00000 0.00000 2.55553 R15 2.19669 0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 -0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63845 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 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 2.04211 -0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 0.00000 -0.00000 2.64965 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 0.00000 1.85559 A18 1.91959 -0.00000 -0.00000 0.00000 0.00000 1.91959 A19 1.90242 0.00000 -0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 -0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 0.00000 -0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 -0.00000 0.00000 0.00000 1.89467 A25 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 -0.00000 0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 -0.00000 0.00000 0.00000 2.10566 A29 2.02976 -0.00000 -0.00000 0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 0.00000 1.92059 A33 1.90007 0.00000 -0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 -0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 0.00000 -0.00000 0.00000 -0.00000 1.89180 A36 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0.00000 0.00000 1.92752 A55 2.14395 -0.00000 -0.00000 0.00000 -0.00000 2.14395 A56 2.21168 0.00000 0.00000 -0.00000 0.00000 2.21168 A57 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 -0.00000 -0.00000 0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 -0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 -0.00000 0.00000 -0.00000 2.07316 A66 2.00282 0.00000 -0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 0.00000 -0.00000 0.00000 2.12281 A68 2.15755 -0.00000 -0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 0.00000 2.10086 A71 2.07294 -0.00000 -0.00000 0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 -0.00000 0.00000 2.10944 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.274109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709255 2.571365 2 9 0 -3.564336 -1.101392 1.742716 3 9 0 -7.000651 -1.092421 -1.427756 4 8 0 -0.861640 0.273347 -1.259778 5 7 0 -2.120109 2.033935 0.719880 6 7 0 1.546558 -1.026231 0.237131 7 7 0 -1.816569 2.732723 -0.393771 8 7 0 -3.499042 3.732974 0.722384 9 7 0 8.638083 0.955661 -1.671411 10 6 0 -1.551099 -0.214858 -0.139021 11 6 0 -0.886721 -1.567960 0.262908 12 6 0 -1.421561 0.801591 1.018304 13 6 0 -3.028170 -0.455070 -0.473509 14 6 0 -0.802797 -2.519039 -0.932071 15 6 0 0.476096 -1.389250 0.874508 16 6 0 -3.962145 -0.883091 0.470034 17 6 0 -3.505822 -0.255408 -1.770192 18 6 0 2.646861 -0.972226 1.061826 19 6 0 -5.298107 -1.104232 0.181631 20 6 0 -4.838129 -0.464444 -2.111035 21 6 0 -3.125359 2.640812 1.368316 22 6 0 2.399014 -1.310552 2.369017 23 6 0 -5.713728 -0.885735 -1.123079 24 6 0 3.941211 -0.567679 0.495449 25 6 0 -2.673279 3.739748 -0.348529 26 6 0 5.121316 -0.598871 1.252636 27 6 0 4.005423 -0.137057 -0.837312 28 6 0 6.329457 -0.207855 0.701078 29 6 0 5.208908 0.255600 -1.400077 30 6 0 6.380271 0.223316 -0.632148 31 6 0 7.625040 0.627029 -1.205568 32 1 0 -1.531936 -2.012257 1.027361 33 1 0 -0.362465 1.029550 1.164184 34 1 0 -1.834811 0.404879 1.945669 35 1 0 -0.143710 -2.105434 -1.696720 36 1 0 -1.792605 -2.678735 -1.367360 37 1 0 -0.405876 -3.486446 -0.613720 38 1 0 -1.052410 1.228942 -1.322046 39 1 0 -2.797163 0.066052 -2.525141 40 1 0 -5.986650 -1.434919 0.949956 41 1 0 -5.197076 -0.306500 -3.121718 42 1 0 -3.540244 2.262338 2.292258 43 1 0 3.081812 -1.342820 3.205993 44 1 0 -2.693218 4.502185 -1.115132 45 1 0 5.103087 -0.937933 2.283168 46 1 0 3.093029 -0.114493 -1.422630 47 1 0 7.237081 -0.236590 1.294436 48 1 0 5.248653 0.588887 -2.431712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603965 4.267252 6.291342 0.000000 5 N 5.065618 3.600313 6.181111 2.932995 0.000000 6 N 2.560129 5.328571 8.708100 3.119144 4.800220 7 N 5.924165 4.724373 6.524995 2.776759 1.349319 8 N 7.146084 4.941299 6.337887 4.780573 2.188195 9 N 9.347201 12.836929 15.774156 9.533086 11.073375 10 C 3.855028 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361181 2.389480 3.834543 12 C 3.663269 2.955943 6.379400 2.404623 1.447652 13 C 5.009698 2.369991 4.134902 2.417160 2.905838 14 C 3.915618 4.097598 6.379211 2.812165 5.019345 15 C 1.747908 4.142672 7.828810 3.018103 4.299114 16 C 5.222581 1.351158 3.588586 3.733996 3.458982 17 C 6.249027 3.613811 3.609941 2.744413 3.655373 18 C 2.535927 6.249741 9.964284 4.387582 5.646055 19 C 6.528530 2.333015 2.342845 4.863911 4.498608 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946977 3.786418 6.064069 4.199547 1.341379 22 C 1.711330 5.999795 10.139860 5.129206 5.858985 23 C 7.487971 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627172 11.121978 5.182231 6.599875 25 C 7.065166 5.348263 6.575769 4.016012 2.087414 26 C 4.701655 8.713969 12.424580 6.547423 7.723583 27 C 4.970654 8.055293 11.063228 4.902572 6.682828 28 C 6.075740 9.988521 13.527977 7.469162 8.741918 29 C 6.288125 9.417450 12.283780 6.072195 7.833976 30 C 6.762372 10.309705 13.468972 7.269229 8.795611 31 C 8.187135 11.699656 14.728093 8.494220 10.032680 32 H 2.769454 2.339243 6.064696 3.302164 4.100264 33 H 3.272980 3.889420 7.435484 2.587781 2.072561 34 H 3.395210 2.302454 6.348843 3.352500 2.058586 35 H 4.378023 4.953635 6.936582 2.522883 5.184639 36 H 4.785777 3.911472 5.444611 3.097266 5.164600 37 H 3.825256 4.606208 7.062936 3.842025 5.932259 38 H 5.199036 4.597063 6.386037 0.976439 2.440790 39 H 6.456629 4.490666 4.496179 2.321715 3.855014 40 H 6.931662 2.570470 2.607492 5.836679 5.199618 41 H 8.349397 5.192342 2.596162 4.753846 5.450068 42 H 5.850895 3.408409 6.088295 4.873188 2.131038 43 H 2.446997 6.809607 11.099117 6.172999 6.681558 44 H 8.000513 6.350293 7.067625 4.610713 3.128576 45 H 4.433103 8.685794 12.660777 7.042559 7.965577 46 H 4.898830 7.437331 10.140944 3.976978 6.031824 47 H 6.776344 10.845250 14.520875 8.507252 9.645849 48 H 7.111680 9.897053 12.404845 6.229661 8.143669 6 7 8 9 10 6 N 0.000000 7 N 5.083149 0.000000 8 N 6.952955 2.253224 0.000000 9 N 7.606587 10.681295 12.678861 0.000000 10 C 3.224174 2.970456 4.485742 10.370042 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572239 2.424718 3.605066 10.414160 1.545752 13 C 4.664694 3.411211 4.380821 11.812137 1.533402 14 C 3.019102 5.375734 7.006756 10.087139 2.549144 15 C 1.297660 4.884210 6.485525 8.865571 2.552638 16 C 5.515482 4.292291 4.646095 12.912495 2.575000 17 C 5.490907 3.698248 4.703209 12.204544 2.546233 18 C 1.376119 5.980604 7.747661 6.861637 4.431536 19 C 6.845335 5.212909 5.189183 14.208952 3.864437 20 C 6.825959 4.722361 5.238295 13.557959 3.841314 21 C 6.045957 2.196891 1.322757 12.266142 3.592382 22 C 2.313537 6.461595 7.933197 7.770892 4.805641 23 C 7.387940 5.367772 5.444543 14.479844 4.329656 24 C 2.451807 6.695924 8.596771 5.392259 5.540081 25 C 6.392542 1.322913 1.352326 11.723825 4.116077 26 C 3.740693 7.870479 9.662123 4.830555 6.826807 27 C 2.826850 6.505994 8.586430 4.832317 5.600768 28 C 4.874537 8.729458 10.589144 3.508878 7.925211 29 C 4.211454 7.517055 9.613811 3.510406 6.892698 30 C 5.067721 8.575671 10.571342 2.591161 7.958756 31 C 6.462399 9.707572 11.709360 1.162439 9.276197 32 H 3.327737 4.961398 6.080312 10.932575 2.142769 33 H 2.954663 2.728084 4.164349 9.436945 2.158644 34 H 4.049795 3.300329 3.916925 11.093608 2.193285 35 H 2.785941 5.282415 7.155231 9.300045 2.825145 36 H 4.056497 5.498394 6.956219 11.049911 2.763663 37 H 3.254014 6.380949 7.966987 10.131349 3.498595 38 H 3.777761 1.925355 4.054119 9.700639 1.932045 39 H 5.262237 3.551822 4.948270 11.501526 2.706502 40 H 7.577887 6.046852 5.739957 15.048896 4.727424 41 H 7.568123 5.301547 5.829047 13.968109 4.711478 42 H 6.396389 3.225999 2.151504 12.873606 4.000539 43 H 3.357286 7.318640 8.674079 7.742366 5.824541 44 H 7.097021 2.102349 2.148838 11.886365 4.950528 45 H 4.104017 8.277763 9.912115 5.632104 7.118148 46 H 2.444923 5.767959 7.928398 5.652853 4.819300 47 H 5.841531 9.676542 11.460760 3.490059 8.904347 48 H 4.841161 7.659413 9.816098 3.492967 7.220739 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824095 4.485284 17 C 3.565948 3.638283 1.396210 3.623923 4.912811 18 C 3.671426 4.438511 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842502 5.822606 20 C 4.739935 4.802972 2.440806 4.679233 6.165202 21 C 4.893587 2.531437 3.603644 6.108203 5.427313 22 C 3.911266 4.569722 6.185961 4.754914 2.436670 23 C 5.068174 5.084810 2.796362 5.178939 6.523634 24 C 4.935945 5.559460 7.037316 5.324587 3.581297 25 C 5.633597 3.473874 4.211658 6.558327 6.141743 26 C 6.165647 6.695181 8.331529 6.599629 4.727129 27 C 5.214503 5.811757 7.050171 5.366731 4.117580 28 C 7.356296 7.822908 9.434296 7.673187 5.973911 29 C 6.576289 7.078826 8.319436 6.637638 5.502615 30 C 7.537835 7.995434 9.434200 7.694604 6.303147 31 C 8.912041 9.317568 10.733021 9.000055 7.713592 32 H 1.094573 2.816027 2.629859 2.151243 2.108007 33 H 2.798964 1.093128 3.462963 4.144956 2.576371 34 H 2.760916 1.090029 2.831261 4.230336 3.115538 35 H 2.163581 4.177924 3.541194 1.090941 2.740126 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731215 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938597 40 H 5.147720 5.083964 3.426217 5.620469 6.463348 41 H 5.623712 5.711581 3.426257 5.385125 7.023322 42 H 5.082384 2.871508 3.911009 6.383689 5.610267 43 H 4.945875 5.446545 7.187399 5.796313 3.496817 44 H 6.481443 4.456799 5.009816 7.273569 6.979415 45 H 6.352651 6.869996 8.599404 6.907758 4.857680 46 H 4.559826 5.213338 6.203700 4.604341 3.708125 47 H 8.296551 8.725030 10.418673 8.649078 6.871382 48 H 7.039586 7.512629 8.569142 6.966217 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810996 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731623 4.287549 6.816635 4.489367 4.968106 22 C 6.652307 7.287898 1.372822 8.004555 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909687 7.790311 1.469619 9.260203 9.158669 25 C 4.868455 4.321519 7.245392 5.534884 5.046606 26 C 9.121541 9.147840 2.509727 10.486507 10.512987 27 C 8.108505 7.569880 2.479904 9.409004 8.940803 28 C 10.316316 10.141112 3.778348 11.673627 11.519062 29 C 9.428793 8.737542 3.759335 10.712064 10.097864 30 C 10.459660 9.962889 4.270505 11.781729 11.336340 31 C 11.804701 11.180054 5.699207 13.112183 12.543595 32 H 2.737068 3.848252 4.306414 3.965326 4.814163 33 H 4.134940 4.488025 3.615747 5.466169 5.743748 34 H 2.891697 4.127454 4.771057 4.169372 5.121766 35 H 4.557344 3.838202 4.084241 5.576595 4.990197 36 H 3.362627 2.994980 5.340597 4.143306 3.838145 37 H 4.538616 4.624576 4.295109 5.499223 5.569499 38 H 4.017311 2.902303 4.920629 5.072543 4.221579 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865870 8.646625 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659539 4.779511 7.089192 4.344954 5.339366 43 H 7.570611 8.327173 2.219003 8.912168 9.579551 44 H 5.755356 4.870741 7.951401 6.316563 5.500897 45 H 9.244938 9.539857 2.743337 10.612679 10.879383 46 H 7.344957 6.609501 2.665950 8.600256 7.968666 47 H 11.248123 11.171494 4.654609 12.614361 12.548301 48 H 9.768605 8.819937 4.627223 10.996835 10.146700 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034207 8.842611 0.000000 24 C 7.809783 2.537811 9.794827 0.000000 25 C 2.087964 7.656288 5.589218 7.938369 0.000000 26 C 8.860958 3.027165 11.096148 1.402481 9.063281 27 C 7.964258 3.773352 9.752132 1.402074 7.737803 28 C 9.897154 4.409801 12.199400 2.423938 9.886076 29 C 9.100178 4.955240 10.985597 2.424430 8.681815 30 C 10.010152 5.216335 12.154662 2.801100 9.716610 31 C 11.236160 6.621422 13.424530 4.229821 10.792541 32 H 4.930142 4.212457 4.835372 5.685514 6.023397 33 H 3.204905 3.814900 6.126655 4.638962 3.869540 34 H 2.645420 4.587723 5.111643 6.034189 4.133730 35 H 6.388390 4.860812 5.730779 4.884350 6.510184 36 H 6.128437 5.779455 4.318533 6.387742 6.558242 37 H 6.990519 4.636663 5.932659 5.352254 7.578215 38 H 3.678117 5.655555 5.122434 5.609580 3.143104 39 H 4.679329 7.269667 3.373134 7.411562 4.271889 40 H 4.997359 8.505796 2.161842 9.976026 6.280261 41 H 5.756654 9.426392 2.144062 9.831602 5.516544 42 H 1.081221 6.931538 5.128248 8.198151 3.147717 43 H 7.601010 1.080640 9.813833 2.947279 8.460981 44 H 3.133524 8.476912 6.176830 8.503713 1.081383 45 H 9.019517 2.730975 11.340578 2.164020 9.448725 46 H 7.351832 4.035938 8.845537 2.145650 7.018489 47 H 10.754770 5.070998 13.190498 3.407457 10.803974 48 H 9.422032 5.897059 11.138260 3.408125 8.776366 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136427 8.072412 7.514959 8.387775 33 H 5.721139 4.944229 6.821104 6.181798 7.024337 34 H 7.062260 6.492074 8.281288 7.799377 8.611950 35 H 6.220043 4.672087 7.159060 5.857730 7.008475 36 H 7.680658 6.352811 8.737938 7.591612 8.703926 37 H 6.509319 5.543281 7.605430 6.793163 7.733981 38 H 6.934319 5.261425 7.787771 6.337001 7.532064 39 H 8.798638 7.011789 9.683940 8.086956 9.371949 40 H 11.143496 10.233294 12.379585 11.563781 12.577501 41 H 11.211141 9.483312 12.144318 10.562410 11.853844 42 H 9.180956 8.514012 10.297801 9.706080 10.541649 43 H 2.920384 4.319171 4.255577 5.319338 5.297540 44 H 9.627775 8.153008 10.338847 8.975426 10.043415 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341342 3.261744 0.000000 34 H 9.973387 2.603377 1.780094 0.000000 35 H 8.249914 3.058834 4.249794 4.735873 0.000000 36 H 9.982299 2.499365 4.712259 4.526215 1.776515 37 H 9.042487 2.476771 4.853560 4.871832 1.774489 38 H 8.699081 4.031753 2.587880 3.459652 3.476231 39 H 10.520375 4.305861 4.524069 4.585746 3.527385 40 H 13.934706 4.492637 6.144181 4.649093 6.449374 41 H 12.998068 5.792902 6.597533 6.122850 5.550071 42 H 11.814085 4.889318 3.590348 2.545344 6.820984 43 H 6.631975 5.145994 4.654048 5.368059 5.917952 44 H 11.022317 6.955345 4.763076 5.185874 7.106256 45 H 4.580463 6.837745 5.915688 7.074707 6.688157 46 H 4.597401 5.567250 4.465521 5.991561 3.809916 47 H 2.673269 8.950977 7.705400 9.117830 8.180200 48 H 2.674341 8.044099 6.679019 8.328913 6.072657 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977422 4.811925 0.000000 39 H 3.143795 4.689565 2.417419 0.000000 40 H 4.950459 6.148080 6.050196 4.949954 0.000000 41 H 4.505075 6.273573 4.772280 2.500857 4.298288 42 H 6.392281 7.163623 4.507817 5.346324 4.632105 43 H 6.816169 5.599045 6.648977 8.330256 9.345330 44 H 7.241571 8.324758 3.667313 4.655987 7.096513 45 H 7.994204 6.725738 7.455405 9.302782 11.180640 46 H 5.517954 4.926129 4.358853 5.995206 9.476986 47 H 9.725454 8.521586 8.815295 10.740895 13.282385 48 H 7.835146 7.203272 6.429963 8.063327 11.906448 41 42 43 44 45 41 H 0.000000 42 H 6.217327 0.000000 43 H 10.471574 7.594979 0.000000 44 H 5.780929 4.164694 9.283706 0.000000 45 H 11.649243 9.216777 2.258559 10.095826 0.000000 46 H 8.464610 7.965553 4.788847 7.408707 4.295500 47 H 13.195286 11.108152 4.705747 11.263786 2.454263 48 H 10.506717 10.117363 6.341167 8.951012 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758246 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7316821487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2316 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000457 -0.000002321 -0.000001628 2 9 0.000000350 -0.000001726 -0.000000361 3 9 -0.000000165 0.000000993 0.000000275 4 8 -0.000000248 0.000001111 0.000000442 5 7 0.000000012 -0.000000804 0.000002262 6 7 0.000000179 -0.000000073 -0.000001075 7 7 -0.000000136 0.000000288 0.000002772 8 7 -0.000000026 -0.000000774 0.000004050 9 7 -0.000000315 0.000001876 -0.000000482 10 6 0.000000049 0.000000034 0.000000131 11 6 0.000000060 -0.000000224 -0.000001153 12 6 0.000000121 -0.000000978 0.000001051 13 6 -0.000000056 0.000000302 0.000000130 14 6 -0.000000013 0.000000762 -0.000002089 15 6 0.000000192 -0.000000873 -0.000001252 16 6 0.000000061 -0.000000658 0.000000019 17 6 -0.000000305 0.000001436 0.000000411 18 6 0.000000125 -0.000000895 -0.000001334 19 6 0.000000128 -0.000000391 0.000000000 20 6 -0.000000342 0.000001683 0.000000489 21 6 0.000000117 -0.000001382 0.000003051 22 6 0.000000527 -0.000002063 -0.000001483 23 6 -0.000000189 0.000000769 0.000000112 24 6 0.000000118 -0.000000284 -0.000001079 25 6 -0.000000230 0.000000122 0.000003929 26 6 0.000000155 -0.000000979 -0.000001305 27 6 -0.000000186 0.000000885 -0.000000627 28 6 0.000000146 -0.000000439 -0.000000970 29 6 -0.000000396 0.000001482 -0.000000639 30 6 -0.000000185 0.000000816 -0.000000749 31 6 0.000000002 0.000001443 -0.000000710 32 1 0.000000225 -0.000000993 -0.000001482 33 1 0.000000136 -0.000001090 0.000001075 34 1 0.000000307 -0.000001883 0.000000740 35 1 -0.000000196 0.000001520 -0.000001793 36 1 -0.000000120 0.000001155 -0.000002048 37 1 0.000000035 0.000000522 -0.000002993 38 1 -0.000000247 0.000001127 0.000001381 39 1 -0.000000411 0.000002138 0.000000619 40 1 0.000000196 -0.000001126 -0.000000241 41 1 -0.000000504 0.000002587 0.000000668 42 1 0.000000277 -0.000002252 0.000002727 43 1 0.000000577 -0.000002792 -0.000001647 44 1 -0.000000358 0.000000870 0.000004590 45 1 0.000000429 -0.000001877 -0.000001651 46 1 -0.000000214 0.000001409 -0.000000521 47 1 0.000000265 -0.000000885 -0.000001348 48 1 -0.000000404 0.000002433 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004590 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000037 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= -4.55D-11 DEPred=-8.27D-12 R= 5.50D+00 Trust test= 5.50D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00090 0.00212 0.00316 0.00346 0.00517 Eigenvalues --- 0.00605 0.00948 0.01196 0.01487 0.01631 Eigenvalues --- 0.01838 0.01926 0.01994 0.02073 0.02086 Eigenvalues --- 0.02134 0.02147 0.02157 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02268 0.02278 0.02300 0.02307 0.02469 Eigenvalues --- 0.02519 0.02638 0.02835 0.02965 0.03862 Eigenvalues --- 0.04747 0.04946 0.05459 0.05614 0.05679 Eigenvalues --- 0.05733 0.05871 0.06168 0.06598 0.06874 Eigenvalues --- 0.07484 0.08043 0.08334 0.09328 0.12043 Eigenvalues --- 0.13908 0.14185 0.15864 0.15983 0.15992 Eigenvalues --- 0.16002 0.16003 0.16008 0.16016 0.16034 Eigenvalues --- 0.16063 0.16077 0.16112 0.17046 0.17159 Eigenvalues --- 0.17626 0.18932 0.20345 0.21932 0.22375 Eigenvalues --- 0.22714 0.23206 0.23496 0.23816 0.24310 Eigenvalues --- 0.24494 0.24720 0.24955 0.25015 0.25111 Eigenvalues --- 0.25497 0.25749 0.25806 0.26610 0.27465 Eigenvalues --- 0.28651 0.29294 0.29855 0.30572 0.31759 Eigenvalues --- 0.32434 0.32829 0.34338 0.34454 0.34463 Eigenvalues --- 0.34524 0.34685 0.34789 0.35239 0.35403 Eigenvalues --- 0.35413 0.35430 0.35498 0.35554 0.35560 Eigenvalues --- 0.35632 0.35703 0.35871 0.36024 0.36186 Eigenvalues --- 0.36951 0.41393 0.42071 0.42507 0.42771 Eigenvalues --- 0.42975 0.44946 0.45682 0.45777 0.46479 Eigenvalues --- 0.46804 0.47440 0.47564 0.47741 0.48180 Eigenvalues --- 0.48850 0.49331 0.49827 0.50748 0.52606 Eigenvalues --- 0.53393 0.54804 0.55990 0.57228 0.61707 Eigenvalues --- 0.65512 0.66119 1.26480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.59457420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.00607745D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 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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=-2.262894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709306 2.571361 2 9 0 -3.564329 -1.101359 1.742732 3 9 0 -7.000666 -1.092408 -1.427716 4 8 0 -0.861641 0.273303 -1.259805 5 7 0 -2.120072 2.033936 0.719840 6 7 0 1.546547 -1.026239 0.237136 7 7 0 -1.816535 2.732702 -0.393826 8 7 0 -3.498971 3.733003 0.722341 9 7 0 8.638051 0.955762 -1.671374 10 6 0 -1.551096 -0.214877 -0.139035 11 6 0 -0.886730 -1.567979 0.262913 12 6 0 -1.421538 0.801587 1.018275 13 6 0 -3.028172 -0.455079 -0.473507 14 6 0 -0.802814 -2.519076 -0.932053 15 6 0 0.476088 -1.389274 0.874511 16 6 0 -3.962145 -0.883076 0.470049 17 6 0 -3.505832 -0.255435 -1.770190 18 6 0 2.646852 -0.972246 1.061828 19 6 0 -5.298111 -1.104209 0.181659 20 6 0 -4.838143 -0.464464 -2.111021 21 6 0 -3.125299 2.640843 1.368283 22 6 0 2.399011 -1.310595 2.369014 23 6 0 -5.713739 -0.885730 -1.123052 24 6 0 3.941197 -0.567678 0.495456 25 6 0 -2.673226 3.739744 -0.348586 26 6 0 5.121317 -0.598950 1.252617 27 6 0 4.005390 -0.136954 -0.837273 28 6 0 6.329453 -0.207907 0.701067 29 6 0 5.208869 0.255729 -1.400030 30 6 0 6.380247 0.223369 -0.632126 31 6 0 7.625011 0.627107 -1.205539 32 1 0 -1.531951 -2.012259 1.027371 33 1 0 -0.362439 1.029533 1.164147 34 1 0 -1.834789 0.404892 1.945648 35 1 0 -0.143717 -2.105491 -1.696703 36 1 0 -1.792622 -2.678763 -1.367344 37 1 0 -0.405910 -3.486485 -0.613685 38 1 0 -1.052402 1.228900 -1.322085 39 1 0 -2.797174 0.066004 -2.525150 40 1 0 -5.986653 -1.434876 0.949993 41 1 0 -5.197096 -0.306534 -3.121704 42 1 0 -3.540177 2.262390 2.292237 43 1 0 3.081812 -1.342869 3.205988 44 1 0 -2.693161 4.502169 -1.115201 45 1 0 5.103102 -0.938099 2.283121 46 1 0 3.092985 -0.114331 -1.422570 47 1 0 7.237090 -0.236704 1.294404 48 1 0 5.248600 0.589096 -2.431640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740790 4.675493 0.000000 4 O 4.603987 4.267253 6.291343 0.000000 5 N 5.065649 3.600314 6.181118 2.932996 0.000000 6 N 2.560130 5.328556 8.708097 3.119136 4.800184 7 N 5.924198 4.724372 6.524998 2.776758 1.349319 8 N 7.146112 4.941308 6.337918 4.780578 2.188195 9 N 9.347199 12.836897 15.774151 9.533062 11.073281 10 C 3.855045 2.894824 5.668207 1.403493 2.473571 11 C 2.831674 3.094694 6.361180 2.389481 3.834541 12 C 3.663298 2.955942 6.379401 2.404624 1.447652 13 C 5.009707 2.369991 4.134902 2.417160 2.905842 14 C 3.915602 4.097604 6.379219 2.812164 5.019346 15 C 1.747907 4.142665 7.828808 3.018110 4.299108 16 C 5.222583 1.351158 3.588585 3.733997 3.458986 17 C 6.249034 3.613811 3.609941 2.744413 3.655380 18 C 2.535926 6.249726 9.964280 4.387584 5.646030 19 C 6.528528 2.333015 2.342845 4.863911 4.498613 20 C 7.393884 4.108485 2.353237 4.132970 4.652277 21 C 5.947003 3.786428 6.064094 4.199552 1.341379 22 C 1.711330 5.999786 10.139857 5.129221 5.858991 23 C 7.487970 3.588757 1.338550 4.990483 4.983487 24 C 3.976784 7.627151 11.121974 5.182224 6.599828 25 C 7.065198 5.348267 6.575785 4.016014 2.087413 26 C 4.701654 8.713959 12.424579 6.547433 7.723578 27 C 4.970652 8.055256 11.063218 4.902533 6.682712 28 C 6.075739 9.988505 13.527976 7.469164 8.741893 29 C 6.288123 9.417412 12.283769 6.072155 7.833853 30 C 6.762370 10.309677 13.468966 7.269210 8.795532 31 C 8.187133 11.699625 14.728087 8.494197 10.032592 32 H 2.769451 2.339239 6.064687 3.302164 4.100262 33 H 3.273014 3.889417 7.435486 2.587784 2.072561 34 H 3.395234 2.302450 6.348841 3.352500 2.058586 35 H 4.378005 4.953643 6.936602 2.522887 5.184642 36 H 4.785765 3.911486 5.444621 3.097255 5.164600 37 H 3.825228 4.606206 7.062936 3.842027 5.932258 38 H 5.199064 4.597063 6.386037 0.976439 2.440791 39 H 6.456639 4.490666 4.496179 2.321715 3.855020 40 H 6.931658 2.570472 2.607491 5.836680 5.199623 41 H 8.349401 5.192342 2.596162 4.753846 5.450077 42 H 5.850917 3.408423 6.088325 4.873194 2.131038 43 H 2.446998 6.809598 11.099113 6.173017 6.681567 44 H 8.000545 6.350295 7.067641 4.610714 3.128575 45 H 4.433103 8.685795 12.660779 7.042583 7.965619 46 H 4.898827 7.437283 10.140929 3.976910 6.031661 47 H 6.776345 10.845242 14.520877 8.507263 9.645849 48 H 7.111678 9.897006 12.404831 6.229604 8.143507 6 7 8 9 10 6 N 0.000000 7 N 5.083117 0.000000 8 N 6.952917 2.253224 0.000000 9 N 7.606587 10.681199 12.678731 0.000000 10 C 3.224160 2.970454 4.485748 10.370013 0.000000 11 C 2.492987 4.448787 5.927502 10.041523 1.560074 12 C 3.572206 2.424718 3.605066 10.414092 1.545752 13 C 4.664685 3.411211 4.380837 11.812117 1.533402 14 C 3.019116 5.375732 7.006766 10.087171 2.549145 15 C 1.297660 4.884208 6.485520 8.865571 2.552638 16 C 5.515471 4.292292 4.646112 12.912472 2.575001 17 C 5.490904 3.698252 4.703233 12.204534 2.546234 18 C 1.376119 5.980585 7.747629 6.861637 4.431529 19 C 6.845327 5.212911 5.189206 14.208934 3.864438 20 C 6.825957 4.722366 5.238325 13.557954 3.841315 21 C 6.045918 2.196891 1.322757 12.266027 3.592389 22 C 2.313537 6.461607 7.933196 7.770889 4.805648 23 C 7.387936 5.367776 5.444572 14.479835 4.329657 24 C 2.451807 6.695880 8.596710 5.392258 5.540066 25 C 6.392507 1.322913 1.352326 11.723707 4.116079 26 C 3.740690 7.870481 9.662110 4.830555 6.826808 27 C 2.826852 6.505873 8.586291 4.832318 5.600727 28 C 4.874535 8.729439 10.589105 3.508878 7.925205 29 C 4.211456 7.516924 9.613655 3.510407 6.892656 30 C 5.067721 8.575592 10.571237 2.591161 7.958731 31 C 6.462399 9.707482 11.709240 1.162439 9.276169 32 H 3.327740 4.961395 6.080316 10.932580 2.142768 33 H 2.954619 2.728088 4.164346 9.436865 2.158644 34 H 4.049762 3.300329 3.916926 11.093542 2.193284 35 H 2.785949 5.282416 7.155244 9.300073 2.825149 36 H 4.056506 5.498387 6.956231 11.049938 2.763660 37 H 3.254043 6.380947 7.966994 10.131411 3.498595 38 H 3.777745 1.925353 4.054122 9.700592 1.932044 39 H 5.262236 3.551826 4.948292 11.501520 2.706501 40 H 7.577879 6.046854 5.739979 15.048876 4.727425 41 H 7.568124 5.301553 5.829080 13.968111 4.711479 42 H 6.396349 3.225999 2.151505 12.873489 4.000547 43 H 3.357286 7.318658 8.674081 7.742361 5.824550 44 H 7.096988 2.102348 2.148839 11.886239 4.950528 45 H 4.104011 8.277814 9.912159 5.632104 7.118163 46 H 2.444928 5.767781 7.928209 5.652854 4.819238 47 H 5.841529 9.676550 11.460752 3.490058 8.904349 48 H 4.841165 7.659234 9.815892 3.492967 7.220684 11 12 13 14 15 11 C 0.000000 12 C 2.543901 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900436 3.069620 0.000000 15 C 1.504414 2.901986 3.869071 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824102 4.485280 17 C 3.565947 3.638285 1.396210 3.623927 4.912812 18 C 3.671426 4.438488 5.901747 4.274160 2.218382 19 C 4.436437 4.399978 2.450150 4.842510 5.822601 20 C 4.739934 4.802975 2.440806 4.679239 6.165203 21 C 4.893589 2.531436 3.603659 6.108211 5.427305 22 C 3.911266 4.569727 6.185964 4.754908 2.436670 23 C 5.068173 5.084812 2.796362 5.178946 6.523632 24 C 4.935946 5.559420 7.037306 5.324601 3.581296 25 C 5.633597 3.473873 4.211666 6.558330 6.141740 26 C 6.165644 6.695176 8.331529 6.599621 4.727127 27 C 5.214507 5.811666 7.050143 5.366779 4.117582 28 C 7.356295 7.822887 9.434292 7.673188 5.973909 29 C 6.576292 7.078733 8.319407 6.637686 5.502617 30 C 7.537836 7.995374 9.434182 7.694629 6.303147 31 C 8.912042 9.317502 10.733001 9.000084 7.713592 32 H 1.094573 2.816026 2.629852 2.151243 2.108008 33 H 2.798959 1.093128 3.462964 4.144950 2.576362 34 H 2.760911 1.090029 2.831258 4.230333 3.115528 35 H 2.163581 4.177923 3.541207 1.090941 2.740122 36 H 2.170765 4.235767 2.696349 1.093023 3.440312 37 H 2.163395 4.699187 4.010652 1.093055 2.718629 38 H 3.219037 2.407518 2.731215 3.776472 3.743815 39 H 3.754063 3.871604 2.129348 3.632915 4.938600 40 H 5.147719 5.083966 3.426218 5.620478 6.463343 41 H 5.623711 5.711585 3.426258 5.385130 7.023324 42 H 5.082388 2.871508 3.911027 6.383699 5.610257 43 H 4.945876 5.446553 7.187403 5.796306 3.496818 44 H 6.481442 4.456799 5.009822 7.273571 6.979412 45 H 6.352643 6.870027 8.599414 6.907726 4.857674 46 H 4.559833 5.213209 6.203659 4.604417 3.708128 47 H 8.296548 8.725029 10.418675 8.649068 6.871380 48 H 7.039593 7.512510 8.569104 6.966284 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636038 6.810996 0.000000 19 C 1.384512 2.782516 7.994658 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731640 4.287569 6.816602 4.489387 4.968131 22 C 6.652304 7.287904 1.372822 8.004549 8.553540 23 C 2.367712 2.385564 8.641798 1.386633 1.385719 24 C 7.909674 7.790308 1.469619 9.260192 9.158667 25 C 4.868463 4.321533 7.245367 5.534895 5.046623 26 C 9.121536 9.147845 2.509726 10.486502 10.512992 27 C 8.108477 7.569863 2.479903 9.408982 8.940792 28 C 10.316308 10.141115 3.778348 11.673620 11.519065 29 C 9.428763 8.737524 3.759335 10.712040 10.097853 30 C 10.459640 9.962881 4.270504 11.781713 11.336336 31 C 11.804679 11.180044 5.699206 13.112165 12.543590 32 H 2.737062 3.848245 4.306415 3.965318 4.814154 33 H 4.134940 4.488028 3.615718 5.466169 5.743751 34 H 2.891694 4.127453 4.771033 4.169369 5.121765 35 H 4.557357 3.838219 4.084240 5.576611 4.990216 36 H 3.362638 2.994977 5.340600 4.143319 3.838147 37 H 4.538615 4.624576 4.295125 5.499222 5.569498 38 H 4.017311 2.902303 4.920627 5.072542 4.221579 39 H 3.350989 1.084197 6.601651 3.866640 2.149059 40 H 2.152549 3.865870 8.646615 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659560 4.779533 7.089155 4.344981 5.339394 43 H 7.570607 8.327179 2.219003 8.912162 9.579554 44 H 5.755362 4.870754 7.951378 6.316572 5.500914 45 H 9.244942 9.539869 2.743335 10.612680 10.879392 46 H 7.344918 6.609473 2.665949 8.600227 7.968647 47 H 11.248120 11.171502 4.654610 12.614358 12.548308 48 H 9.768567 8.819911 4.627223 10.996806 10.146683 21 22 23 24 25 21 C 0.000000 22 C 6.865372 0.000000 23 C 5.034231 8.842610 0.000000 24 C 7.809725 2.537811 9.794821 0.000000 25 C 2.087964 7.656295 5.589233 7.938317 0.000000 26 C 8.860944 3.027166 11.096148 1.402481 9.063278 27 C 7.964130 3.773349 9.752118 1.402074 7.737668 28 C 9.897116 4.409801 12.199399 2.423938 9.886048 29 C 9.100038 4.955236 10.985582 2.424430 8.681665 30 C 10.010056 5.216332 12.154653 2.801099 9.716514 31 C 11.236052 6.621420 13.424520 4.229821 10.792431 32 H 4.930145 4.212457 4.835363 5.685517 6.023396 33 H 3.204901 3.814906 6.126657 4.638912 3.869540 34 H 2.645420 4.587722 5.111641 6.034149 4.133730 35 H 6.388400 4.860800 5.730797 4.884359 6.510192 36 H 6.128449 5.779450 4.318542 6.387753 6.558244 37 H 6.990524 4.636655 5.932658 5.352287 7.578217 38 H 3.678120 5.655573 5.122434 5.609562 3.143105 39 H 4.679346 7.269677 3.373134 7.411562 4.271903 40 H 4.997379 8.505788 2.161841 9.976014 6.280271 41 H 5.756679 9.426397 2.144062 9.831604 5.516563 42 H 1.081221 6.931528 5.128277 8.198089 3.147717 43 H 7.601010 1.080640 9.813831 2.947278 8.460993 44 H 3.133524 8.476921 6.176845 8.503662 1.081383 45 H 9.019553 2.730978 11.340582 2.164019 9.448776 46 H 7.351660 4.035933 8.845516 2.145650 7.018299 47 H 10.754759 5.070999 13.190500 3.407458 10.803977 48 H 9.421851 5.897055 11.138240 3.408125 8.776162 26 27 28 29 30 26 C 0.000000 27 C 2.413789 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136433 8.072412 7.514965 8.387779 33 H 5.721133 4.944117 6.821079 6.181686 7.024265 34 H 7.062252 6.491990 8.281265 7.799290 8.611891 35 H 6.220028 4.672135 7.159054 5.857777 7.008496 36 H 7.680649 6.352850 8.737938 7.591653 8.703947 37 H 6.509315 5.543367 7.605443 6.793250 7.734033 38 H 6.934331 5.261355 7.787769 6.336928 7.532025 39 H 8.798647 7.011775 9.683947 8.086941 9.371945 40 H 11.143490 10.233272 12.379576 11.563757 12.577483 41 H 11.211148 9.483308 12.144325 10.562405 11.853845 42 H 9.180935 8.513887 10.297757 9.705943 10.541552 43 H 2.920386 4.319165 4.255577 5.319332 5.297536 44 H 9.627775 8.152870 10.338821 8.975269 10.043317 45 H 1.085031 3.403478 2.130730 3.873244 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872710 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787855 0.000000 33 H 8.341266 3.261742 0.000000 34 H 9.973323 2.603374 1.780094 0.000000 35 H 8.249938 3.058834 4.249785 4.735870 0.000000 36 H 9.982323 2.499368 4.712253 4.526215 1.776515 37 H 9.042546 2.476768 4.853555 4.871826 1.774490 38 H 8.699037 4.031752 2.587885 3.459653 3.476235 39 H 10.520369 4.305853 4.524073 4.585745 3.527400 40 H 13.934687 4.492631 6.144181 4.649092 6.449390 41 H 12.998069 5.792893 6.597538 6.122850 5.550091 42 H 11.813976 4.889323 3.590341 2.545344 6.820995 43 H 6.631971 5.145994 4.654059 5.368062 5.917939 44 H 11.022202 6.955343 4.763076 5.185873 7.106263 45 H 4.580463 6.837737 5.915726 7.074733 6.688118 46 H 4.597401 5.567259 4.465364 5.991447 3.810001 47 H 2.673269 8.950976 7.705398 9.117826 8.180183 48 H 2.674341 8.044108 6.678879 8.328804 6.072728 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977411 4.811926 0.000000 39 H 3.143785 4.689564 2.417420 0.000000 40 H 4.950476 6.148080 6.050196 4.949953 0.000000 41 H 4.505074 6.273572 4.772281 2.500857 4.298287 42 H 6.392298 7.163629 4.507821 5.346343 4.632131 43 H 6.816163 5.599035 6.648998 8.330266 9.345322 44 H 7.241570 8.324760 3.667313 4.656000 7.096522 45 H 7.994174 6.725695 7.455443 9.302798 11.180639 46 H 5.518017 4.926254 4.358738 5.995179 9.476957 47 H 9.725443 8.521580 8.815310 10.740906 13.282380 48 H 7.835205 7.203388 6.429859 8.063303 11.906420 41 42 43 44 45 41 H 0.000000 42 H 6.217355 0.000000 43 H 10.471580 7.594971 0.000000 44 H 5.780949 4.164694 9.283720 0.000000 45 H 11.649252 9.216805 2.258569 10.095882 0.000000 46 H 8.464599 7.965390 4.788839 7.408511 4.295499 47 H 13.195297 11.108133 4.705750 11.263791 2.454265 48 H 10.506708 10.117190 6.341160 8.950794 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758235 0.0626005 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7325637951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3369 2953. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3091 2001. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 -0.000002345 -0.000001591 2 9 0.000000283 -0.000001766 -0.000000238 3 9 -0.000000408 0.000000950 0.000000143 4 8 -0.000000287 0.000001135 0.000000513 5 7 -0.000000010 -0.000000619 0.000002548 6 7 -0.000000176 -0.000000436 -0.000000898 7 7 -0.000000439 0.000000234 0.000002955 8 7 -0.000000052 -0.000001067 0.000003893 9 7 -0.000000608 0.000001755 -0.000000403 10 6 -0.000000177 -0.000000123 0.000000376 11 6 0.000000205 -0.000000294 -0.000001362 12 6 0.000000135 -0.000001138 0.000000839 13 6 -0.000000057 0.000000275 0.000000177 14 6 -0.000000124 0.000000916 -0.000001983 15 6 0.000000290 -0.000000578 -0.000001411 16 6 0.000000392 -0.000000486 -0.000000189 17 6 -0.000000186 0.000001482 0.000000517 18 6 0.000000424 -0.000000726 -0.000001121 19 6 -0.000000304 -0.000000428 -0.000000340 20 6 -0.000000369 0.000001690 0.000000372 21 6 0.000000240 -0.000001483 0.000002843 22 6 0.000000337 -0.000002091 -0.000001558 23 6 0.000000202 0.000000756 0.000000634 24 6 0.000000090 -0.000000386 -0.000001102 25 6 -0.000000000 0.000000448 0.000003805 26 6 0.000000267 -0.000000802 -0.000001480 27 6 -0.000000081 0.000000858 -0.000000627 28 6 -0.000000080 -0.000000370 -0.000001367 29 6 -0.000000085 0.000001431 -0.000000421 30 6 -0.000000223 0.000000789 -0.000000738 31 6 0.000000140 0.000001514 -0.000000692 32 1 0.000000346 -0.000001127 -0.000001457 33 1 0.000000164 -0.000001040 0.000001043 34 1 0.000000298 -0.000001813 0.000000819 35 1 -0.000000202 0.000001486 -0.000001811 36 1 -0.000000135 0.000001103 -0.000002080 37 1 0.000000094 0.000000481 -0.000003078 38 1 -0.000000216 0.000001169 0.000001348 39 1 -0.000000441 0.000002174 0.000000553 40 1 0.000000314 -0.000001126 -0.000000179 41 1 -0.000000478 0.000002605 0.000000664 42 1 0.000000281 -0.000002194 0.000002735 43 1 0.000000606 -0.000002793 -0.000001632 44 1 -0.000000450 0.000000947 0.000004625 45 1 0.000000424 -0.000001881 -0.000001486 46 1 -0.000000262 0.000001409 -0.000000601 47 1 0.000000210 -0.000000889 -0.000001290 48 1 -0.000000434 0.000002390 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004625 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000072 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 19 116 DE= 7.96D-11 DEPred=-2.26D-11 R=-3.52D+00 Trust test=-3.52D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00103 0.00170 0.00339 0.00367 0.00559 Eigenvalues --- 0.00643 0.00948 0.01268 0.01501 0.01635 Eigenvalues --- 0.01836 0.01940 0.01996 0.02073 0.02086 Eigenvalues --- 0.02136 0.02147 0.02168 0.02177 0.02198 Eigenvalues --- 0.02201 0.02211 0.02212 0.02240 0.02252 Eigenvalues --- 0.02267 0.02278 0.02307 0.02317 0.02473 Eigenvalues --- 0.02520 0.02595 0.02834 0.02895 0.03871 Eigenvalues --- 0.04917 0.04956 0.05310 0.05514 0.05627 Eigenvalues --- 0.05699 0.05859 0.06102 0.06606 0.06753 Eigenvalues --- 0.07529 0.08044 0.08390 0.09373 0.12535 Eigenvalues --- 0.14176 0.14908 0.15862 0.15984 0.16000 Eigenvalues --- 0.16003 0.16005 0.16009 0.16017 0.16036 Eigenvalues --- 0.16067 0.16087 0.16135 0.17032 0.17193 Eigenvalues --- 0.17734 0.18953 0.20592 0.21931 0.22392 Eigenvalues --- 0.22744 0.23299 0.23529 0.24030 0.24330 Eigenvalues --- 0.24514 0.24701 0.24954 0.25018 0.25143 Eigenvalues --- 0.25549 0.25767 0.25813 0.26647 0.27475 Eigenvalues --- 0.28652 0.29267 0.29850 0.30383 0.31953 Eigenvalues --- 0.32437 0.32963 0.34276 0.34452 0.34462 Eigenvalues --- 0.34507 0.34616 0.34787 0.35225 0.35404 Eigenvalues --- 0.35414 0.35434 0.35503 0.35504 0.35561 Eigenvalues --- 0.35636 0.35722 0.35864 0.36040 0.36169 Eigenvalues --- 0.36953 0.41441 0.42157 0.42622 0.42923 Eigenvalues --- 0.42980 0.45034 0.45617 0.45772 0.46493 Eigenvalues --- 0.46805 0.47464 0.47653 0.47809 0.48199 Eigenvalues --- 0.48795 0.49329 0.49745 0.50751 0.52924 Eigenvalues --- 0.53468 0.54790 0.56352 0.57212 0.61715 Eigenvalues --- 0.65286 0.66242 1.26880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-7.49572494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37828 0.62172 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63601 -0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 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 2.04211 0.00000 -0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 -0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 -0.00000 0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A5 2.27458 0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 -0.00000 0.00000 -0.00000 1.94442 A22 1.89389 0.00000 -0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 0.00000 0.00000 -0.00000 0.00000 1.94538 A26 1.90676 -0.00000 -0.00000 0.00000 -0.00000 1.90676 A27 2.14776 0.00000 -0.00000 0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 -0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 -0.00000 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1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 0.00000 1.92226 A58 2.10757 0.00000 -0.00000 0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 -0.00000 0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 0.00000 0.00000 -0.00000 0.00000 2.08429 A65 2.07316 -0.00000 -0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 -0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A68 2.15755 0.00000 -0.00000 0.00000 -0.00000 2.15755 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 -0.00000 -0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 -0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A77 2.09202 -0.00000 0.00000 -0.00000 0.00000 2.09202 A78 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 -0.00000 0.00000 -0.00000 2.10040 A80 2.09171 -0.00000 0.00000 -0.00000 0.00000 2.09171 A81 2.09205 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 -0.00000 0.00000 0.00653 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 -0.00000 0.00000 -0.00000 -0.00441 D4 3.13333 0.00000 0.00000 0.00000 0.00000 3.13333 D5 -2.80376 -0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 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0.00000 0.00000 -0.00000 0.00000 1.13650 D44 -0.96442 -0.00000 0.00000 -0.00000 0.00000 -0.96442 D45 -0.95674 0.00000 0.00000 -0.00000 0.00000 -0.95674 D46 -3.04116 0.00000 0.00000 -0.00000 0.00000 -3.04116 D47 1.14110 0.00000 0.00000 -0.00000 0.00000 1.14110 D48 -3.09023 0.00000 -0.00000 0.00000 -0.00000 -3.09023 D49 0.05674 0.00000 -0.00000 -0.00000 -0.00000 0.05674 D50 1.13268 0.00000 0.00000 0.00000 0.00000 1.13269 D51 -2.00353 0.00000 -0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 -0.00000 -0.00000 -0.00000 -0.00000 -0.97995 D53 2.16703 -0.00000 -0.00000 -0.00000 -0.00000 2.16702 D54 1.12570 -0.00000 -0.00000 -0.00000 -0.00000 1.12570 D55 -0.97617 -0.00000 -0.00001 0.00000 -0.00001 -0.97618 D56 -3.06616 -0.00000 -0.00001 0.00000 -0.00001 -3.06617 D57 -1.06770 -0.00000 -0.00000 -0.00000 -0.00000 -1.06771 D58 3.11361 -0.00000 -0.00000 -0.00000 -0.00000 3.11360 D59 1.02362 -0.00000 -0.00000 -0.00000 -0.00001 1.02361 D60 -3.11751 0.00000 -0.00000 0.00000 -0.00000 -3.11752 D61 1.06380 0.00000 -0.00000 0.00000 -0.00000 1.06379 D62 -1.02619 -0.00000 -0.00000 0.00000 -0.00000 -1.02620 D63 1.92721 -0.00000 -0.00002 0.00001 -0.00002 1.92719 D64 -1.24109 -0.00000 -0.00002 0.00001 -0.00002 -1.24111 D65 -2.17868 -0.00000 -0.00002 0.00001 -0.00002 -2.17870 D66 0.93621 -0.00000 -0.00002 0.00001 -0.00002 0.93619 D67 -0.11109 -0.00000 -0.00002 0.00001 -0.00002 -0.11111 D68 3.00380 -0.00000 -0.00002 0.00001 -0.00002 3.00378 D69 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D70 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D71 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D72 -0.00475 0.00000 0.00000 0.00000 0.00000 -0.00475 D73 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D74 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D75 0.00382 -0.00000 -0.00000 -0.00000 -0.00000 0.00382 D76 -3.12921 -0.00000 -0.00000 -0.00000 -0.00000 -3.12921 D77 -3.13881 -0.00000 -0.00000 -0.00000 -0.00000 -3.13881 D78 0.00290 -0.00000 -0.00000 -0.00000 -0.00000 0.00290 D79 0.00216 -0.00000 -0.00000 0.00000 -0.00000 0.00216 D80 -3.13932 -0.00000 -0.00000 0.00000 -0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D84 -0.00817 0.00000 -0.00000 0.00000 -0.00000 -0.00817 D85 0.00175 0.00000 -0.00000 -0.00000 -0.00000 0.00174 D86 -3.13558 -0.00000 -0.00001 -0.00000 -0.00001 -3.13558 D87 3.13901 0.00000 0.00000 -0.00000 0.00000 3.13901 D88 0.00169 0.00000 -0.00000 -0.00000 -0.00000 0.00169 D89 -3.04732 -0.00000 -0.00004 -0.00000 -0.00004 -3.04737 D90 0.09485 -0.00000 -0.00004 -0.00000 -0.00004 0.09481 D91 0.09877 -0.00000 -0.00004 -0.00001 -0.00005 0.09872 D92 -3.04225 -0.00000 -0.00004 -0.00000 -0.00005 -3.04229 D93 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D94 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D96 -3.14013 -0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 0.00000 0.00000 -0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 -0.00000 0.00000 -0.00241 D99 -0.00181 0.00000 0.00000 -0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13666 -0.00000 -0.00000 -0.00000 -0.00000 -3.13667 D102 0.01225 -0.00000 -0.00001 -0.00000 -0.00001 0.01224 D103 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 -0.00001 -0.00000 -0.00001 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00162 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.709918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709288 2.571360 2 9 0 -3.564331 -1.101377 1.742725 3 9 0 -7.000661 -1.092409 -1.427732 4 8 0 -0.861641 0.273325 -1.259792 5 7 0 -2.120088 2.033934 0.719861 6 7 0 1.546552 -1.026236 0.237133 7 7 0 -1.816549 2.732713 -0.393797 8 7 0 -3.499006 3.732986 0.722362 9 7 0 8.638066 0.955715 -1.671391 10 6 0 -1.551097 -0.214868 -0.139029 11 6 0 -0.886725 -1.567971 0.262908 12 6 0 -1.421548 0.801587 1.018289 13 6 0 -3.028171 -0.455074 -0.473507 14 6 0 -0.802806 -2.519057 -0.932066 15 6 0 0.476092 -1.389265 0.874507 16 6 0 -3.962144 -0.883083 0.470042 17 6 0 -3.505829 -0.255419 -1.770189 18 6 0 2.646857 -0.972238 1.061826 19 6 0 -5.298110 -1.104219 0.181648 20 6 0 -4.838138 -0.464450 -2.111025 21 6 0 -3.125329 2.640825 1.368299 22 6 0 2.399012 -1.310579 2.369013 23 6 0 -5.713735 -0.885729 -1.123062 24 6 0 3.941204 -0.567678 0.495453 25 6 0 -2.673250 3.739746 -0.348557 26 6 0 5.121314 -0.598898 1.252631 27 6 0 4.005409 -0.137016 -0.837296 28 6 0 6.329452 -0.207867 0.701078 29 6 0 5.208890 0.255654 -1.400056 30 6 0 6.380258 0.223344 -0.632136 31 6 0 7.625026 0.627071 -1.205552 32 1 0 -1.531943 -2.012261 1.027363 33 1 0 -0.362450 1.029539 1.164164 34 1 0 -1.834798 0.404884 1.945658 35 1 0 -0.143715 -2.105461 -1.696715 36 1 0 -1.792614 -2.678749 -1.367356 37 1 0 -0.405893 -3.486466 -0.613709 38 1 0 -1.052404 1.228921 -1.322064 39 1 0 -2.797170 0.066031 -2.525144 40 1 0 -5.986651 -1.434896 0.949977 41 1 0 -5.197089 -0.306511 -3.121708 42 1 0 -3.540212 2.262361 2.292245 43 1 0 3.081812 -1.342854 3.205988 44 1 0 -2.693186 4.502177 -1.115165 45 1 0 5.103090 -0.937993 2.283152 46 1 0 3.093011 -0.114433 -1.422607 47 1 0 7.237081 -0.236624 1.294428 48 1 0 5.248631 0.588972 -2.431681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740791 4.675493 0.000000 4 O 4.603977 4.267252 6.291342 0.000000 5 N 5.065636 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328563 8.708100 3.119141 4.800200 7 N 5.924183 4.724374 6.524997 2.776758 1.349319 8 N 7.146101 4.941303 6.337896 4.780573 2.188195 9 N 9.347200 12.836912 15.774155 9.533075 11.073325 10 C 3.855037 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094695 6.361181 2.389481 3.834542 12 C 3.663285 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417159 2.905840 14 C 3.915609 4.097602 6.379217 2.812164 5.019345 15 C 1.747907 4.142668 7.828810 3.018107 4.299111 16 C 5.222581 1.351158 3.588585 3.733996 3.458984 17 C 6.249031 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249732 9.964283 4.387584 5.646041 19 C 6.528528 2.333015 2.342845 4.863910 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652272 21 C 5.946993 3.786422 6.064076 4.199548 1.341379 22 C 1.711330 5.999789 10.139858 5.129215 5.858988 23 C 7.487970 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627160 11.121977 5.182229 6.599849 25 C 7.065184 5.348266 6.575775 4.016011 2.087414 26 C 4.701655 8.713960 12.424579 6.547427 7.723572 27 C 4.970653 8.055275 11.063225 4.902556 6.682775 28 C 6.075740 9.988510 13.527977 7.469162 8.741897 29 C 6.288124 9.417432 12.283777 6.072178 7.833917 30 C 6.762371 10.309690 13.468971 7.269220 8.795569 31 C 8.187135 11.699640 14.728091 8.494210 10.032633 32 H 2.769452 2.339242 6.064692 3.302164 4.100264 33 H 3.273000 3.889419 7.435484 2.587783 2.072561 34 H 3.395223 2.302452 6.348841 3.352500 2.058586 35 H 4.378014 4.953639 6.936593 2.522884 5.184639 36 H 4.785770 3.911481 5.444618 3.097260 5.164600 37 H 3.825241 4.606209 7.062939 3.842025 5.932258 38 H 5.199050 4.597064 6.386039 0.976439 2.440789 39 H 6.456634 4.490666 4.496179 2.321715 3.855015 40 H 6.931659 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850910 3.408414 6.088302 4.873190 2.131038 43 H 2.446998 6.809601 11.099114 6.173010 6.681564 44 H 8.000531 6.350295 7.067633 4.610712 3.128576 45 H 4.433103 8.685790 12.660778 7.042569 7.965585 46 H 4.898828 7.437310 10.140940 3.976951 6.031754 47 H 6.776344 10.845242 14.520875 8.507255 9.645837 48 H 7.111679 9.897031 12.404841 6.229637 8.143596 6 7 8 9 10 6 N 0.000000 7 N 5.083130 0.000000 8 N 6.952934 2.253224 0.000000 9 N 7.606587 10.681243 12.678793 0.000000 10 C 3.224166 2.970455 4.485743 10.370027 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572221 2.424718 3.605066 10.414124 1.545752 13 C 4.664690 3.411212 4.380826 11.812127 1.533402 14 C 3.019110 5.375732 7.006759 10.087156 2.549144 15 C 1.297660 4.884209 6.485522 8.865571 2.552638 16 C 5.515476 4.292293 4.646101 12.912483 2.575000 17 C 5.490907 3.698250 4.703215 12.204540 2.546233 18 C 1.376119 5.980592 7.747644 6.861637 4.431532 19 C 6.845331 5.212911 5.189191 14.208944 3.864438 20 C 6.825959 4.722364 5.238304 13.557958 3.841314 21 C 6.045936 2.196891 1.322757 12.266082 3.592384 22 C 2.313537 6.461601 7.933198 7.770891 4.805645 23 C 7.387939 5.367775 5.444552 14.479841 4.329657 24 C 2.451807 6.695899 8.596739 5.392259 5.540073 25 C 6.392522 1.322913 1.352326 11.723762 4.116078 26 C 3.740692 7.870470 9.662107 4.830556 6.826805 27 C 2.826850 6.505938 8.586366 4.832318 5.600750 28 C 4.874536 8.729438 10.589115 3.508879 7.925206 29 C 4.211455 7.516992 9.613738 3.510407 6.892679 30 C 5.067721 8.575627 10.571287 2.591161 7.958743 31 C 6.462399 9.707523 11.709297 1.162439 9.276183 32 H 3.327739 4.961398 6.080314 10.932577 2.142768 33 H 2.954638 2.728085 4.164348 9.436902 2.158644 34 H 4.049777 3.300329 3.916926 11.093572 2.193285 35 H 2.785947 5.282414 7.155234 9.300060 2.825147 36 H 4.056503 5.498391 6.956223 11.049926 2.763662 37 H 3.254029 6.380948 7.966989 10.131380 3.498595 38 H 3.777751 1.925353 4.054118 9.700613 1.932045 39 H 5.262238 3.551824 4.948276 11.501525 2.706502 40 H 7.577883 6.046854 5.739965 15.048886 4.727424 41 H 7.568125 5.301550 5.829056 13.968112 4.711478 42 H 6.396368 3.225999 2.151504 12.873546 4.000542 43 H 3.357286 7.318650 8.674083 7.742365 5.824546 44 H 7.097002 2.102349 2.148838 11.886297 4.950528 45 H 4.104016 8.277774 9.912122 5.632104 7.118152 46 H 2.444924 5.767882 7.928316 5.652853 4.819274 47 H 5.841530 9.676532 11.460743 3.490059 8.904345 48 H 4.841162 7.659331 9.816005 3.492967 7.220714 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069618 0.000000 15 C 1.504414 2.901989 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824100 4.485282 17 C 3.565948 3.638283 1.396210 3.623926 4.912812 18 C 3.671426 4.438498 5.901750 4.274158 2.218382 19 C 4.436438 4.399977 2.450151 4.842508 5.822603 20 C 4.739935 4.802973 2.440806 4.679237 6.165203 21 C 4.893587 2.531437 3.603648 6.108206 5.427309 22 C 3.911266 4.569725 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178944 6.523633 24 C 4.935946 5.559438 7.037311 5.324595 3.581297 25 C 5.633597 3.473874 4.211662 6.558327 6.141741 26 C 6.165646 6.695171 8.331527 6.599630 4.727129 27 C 5.214504 5.811715 7.050159 5.366752 4.117581 28 C 7.356296 7.822891 9.434293 7.673191 5.973910 29 C 6.576290 7.078782 8.319424 6.637660 5.502616 30 C 7.537836 7.995402 9.434191 7.694618 6.303147 31 C 8.912042 9.317533 10.733011 9.000070 7.713593 32 H 1.094573 2.816028 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144952 2.576367 34 H 2.760914 1.090029 2.831259 4.230335 3.115533 35 H 2.163581 4.177922 3.541200 1.090941 2.740125 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699188 4.010653 1.093055 2.718628 38 H 3.219036 2.407516 2.731216 3.776472 3.743812 39 H 3.754064 3.871602 2.129349 3.632915 4.938599 40 H 5.147720 5.083965 3.426217 5.620475 6.463345 41 H 5.623712 5.711582 3.426258 5.385129 7.023324 42 H 5.082386 2.871508 3.911014 6.383693 5.610263 43 H 4.945875 5.446550 7.187401 5.796309 3.496817 44 H 6.481442 4.456799 5.009819 7.273569 6.979413 45 H 6.352649 6.870001 8.599407 6.907749 4.857678 46 H 4.559828 5.213282 6.203684 4.604372 3.708125 47 H 8.296550 8.725021 10.418672 8.649078 6.871382 48 H 7.039589 7.512575 8.569126 6.966246 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810997 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145550 2.424299 0.000000 21 C 3.731629 4.287554 6.816617 4.489373 4.968113 22 C 6.652305 7.287902 1.372822 8.004551 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909680 7.790310 1.469619 9.260198 9.158669 25 C 4.868459 4.321524 7.245378 5.534889 5.046612 26 C 9.121536 9.147842 2.509727 10.486503 10.512989 27 C 8.108492 7.569874 2.479903 9.408994 8.940801 28 C 10.316310 10.141113 3.778348 11.673622 11.519064 29 C 9.428779 8.737536 3.759335 10.712054 10.097861 30 C 10.459650 9.962886 4.270505 11.781721 11.336339 31 C 11.804690 11.180051 5.699207 13.112174 12.543594 32 H 2.737065 3.848249 4.306414 3.965323 4.814159 33 H 4.134940 4.488026 3.615731 5.466168 5.743749 34 H 2.891696 4.127453 4.771043 4.169371 5.121765 35 H 4.557351 3.838211 4.084242 5.576604 4.990208 36 H 3.362634 2.994980 5.340599 4.143315 3.838148 37 H 4.538617 4.624577 4.295118 5.499225 5.569500 38 H 4.017312 2.902305 4.920627 5.072544 4.221581 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646619 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659545 4.779516 7.089173 4.344961 5.339373 43 H 7.570608 8.327176 2.219003 8.912164 9.579553 44 H 5.755360 4.870746 7.951388 6.316568 5.500904 45 H 9.244937 9.539862 2.743336 10.612677 10.879387 46 H 7.344941 6.609492 2.665950 8.600245 7.968661 47 H 11.248119 11.171497 4.654610 12.614357 12.548304 48 H 9.768588 8.819928 4.627223 10.996823 10.146695 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034214 8.842610 0.000000 24 C 7.809752 2.537811 9.794824 0.000000 25 C 2.087964 7.656292 5.589224 7.938340 0.000000 26 C 8.860943 3.027165 11.096147 1.402481 9.063269 27 C 7.964199 3.773351 9.752127 1.402074 7.737740 28 C 9.897127 4.409801 12.199399 2.423938 9.886052 29 C 9.100112 4.955239 10.985592 2.424430 8.681744 30 C 10.010102 5.216334 12.154659 2.801100 9.716558 31 C 11.236104 6.621422 13.424526 4.229821 10.792482 32 H 4.930144 4.212457 4.835368 5.685515 6.023397 33 H 3.204904 3.814904 6.126655 4.638935 3.869540 34 H 2.645420 4.587722 5.111641 6.034167 4.133731 35 H 6.388393 4.860807 5.730789 4.884357 6.510186 36 H 6.128442 5.779452 4.318540 6.387749 6.558242 37 H 6.990521 4.636659 5.932661 5.352271 7.578215 38 H 3.678117 5.655563 5.122436 5.609569 3.143103 39 H 4.679333 7.269673 3.373134 7.411564 4.271893 40 H 4.997365 8.505790 2.161842 9.976019 6.280266 41 H 5.756661 9.426395 2.144062 9.831605 5.516550 42 H 1.081221 6.931535 5.128255 8.198119 3.147717 43 H 7.601013 1.080640 9.813831 2.947279 8.460989 44 H 3.133525 8.476917 6.176837 8.503685 1.081383 45 H 9.019522 2.730976 11.340579 2.164020 9.448735 46 H 7.351758 4.035936 8.845530 2.145650 7.018407 47 H 10.754753 5.070998 13.190498 3.407457 10.803961 48 H 9.421950 5.897058 11.138253 3.408126 8.776273 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136429 8.072412 7.514961 8.387777 33 H 5.721128 4.944177 6.821084 6.181744 7.024298 34 H 7.062249 6.492034 8.281270 7.799335 8.611918 35 H 6.220041 4.672109 7.159062 5.857752 7.008487 36 H 7.680658 6.352829 8.737942 7.591630 8.703938 37 H 6.509323 5.543318 7.605441 6.793202 7.734008 38 H 6.934319 5.261393 7.787764 6.336967 7.532042 39 H 8.798643 7.011786 9.683944 8.086952 9.371949 40 H 11.143491 10.233284 12.379578 11.563770 12.577492 41 H 11.211145 9.483313 12.144323 10.562411 11.853847 42 H 9.180938 8.513955 10.297772 9.706016 10.541600 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627764 8.152944 10.338823 8.975351 10.043362 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341301 3.261744 0.000000 34 H 9.973352 2.603378 1.780094 0.000000 35 H 8.249928 3.058834 4.249789 4.735871 0.000000 36 H 9.982313 2.499366 4.712257 4.526216 1.776515 37 H 9.042517 2.476769 4.853558 4.871830 1.774490 38 H 8.699057 4.031752 2.587880 3.459652 3.476231 39 H 10.520374 4.305857 4.524070 4.585745 3.527392 40 H 13.934697 4.492634 6.144181 4.649092 6.449383 41 H 12.998071 5.792898 6.597535 6.122849 5.550082 42 H 11.814029 4.889321 3.590346 2.545345 6.820987 43 H 6.631974 5.145993 4.654056 5.368060 5.917947 44 H 11.022256 6.955345 4.763076 5.185874 7.106257 45 H 4.580463 6.837743 5.915695 7.074709 6.688146 46 H 4.597401 5.567253 4.465452 5.991510 3.809951 47 H 2.673269 8.950977 7.705388 9.117819 8.180198 48 H 2.674341 8.044102 6.678954 8.328862 6.072688 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977417 4.811925 0.000000 39 H 3.143791 4.689566 2.417421 0.000000 40 H 4.950470 6.148083 6.050197 4.949954 0.000000 41 H 4.505076 6.273574 4.772283 2.500857 4.298288 42 H 6.392288 7.163626 4.507817 5.346328 4.632112 43 H 6.816166 5.599039 6.648987 8.330262 9.345324 44 H 7.241570 8.324758 3.667312 4.655991 7.096518 45 H 7.994196 6.725727 7.455415 9.302790 11.180637 46 H 5.517980 4.926180 4.358804 5.995197 9.476975 47 H 9.725454 8.521590 8.815295 10.740900 13.282379 48 H 7.835172 7.203322 6.429916 8.063319 11.906436 41 42 43 44 45 41 H 0.000000 42 H 6.217334 0.000000 43 H 10.471578 7.594978 0.000000 44 H 5.780937 4.164694 9.283715 0.000000 45 H 11.649248 9.216779 2.258562 10.095838 0.000000 46 H 8.464609 7.965483 4.788845 7.408622 4.295500 47 H 13.195292 11.108132 4.705749 11.263773 2.454264 48 H 10.506716 10.117285 6.341165 8.950913 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321972557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 936. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3181 2903. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 936. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000503 -0.000002317 -0.000001563 2 9 0.000000311 -0.000001741 -0.000000389 3 9 -0.000000213 0.000000976 0.000000233 4 8 -0.000000204 0.000001108 0.000000486 5 7 0.000000181 -0.000000798 0.000002188 6 7 0.000000055 -0.000000215 -0.000001057 7 7 -0.000000273 0.000000252 0.000002932 8 7 -0.000000018 -0.000000735 0.000003920 9 7 -0.000000314 0.000001866 -0.000000478 10 6 -0.000000020 0.000000061 0.000000127 11 6 0.000000133 -0.000000331 -0.000001177 12 6 0.000000116 -0.000000994 0.000001032 13 6 -0.000000066 0.000000277 0.000000197 14 6 -0.000000070 0.000000797 -0.000002050 15 6 0.000000208 -0.000000747 -0.000001304 16 6 0.000000181 -0.000000610 0.000000034 17 6 -0.000000304 0.000001442 0.000000383 18 6 0.000000251 -0.000000850 -0.000001197 19 6 0.000000050 -0.000000408 -0.000000058 20 6 -0.000000310 0.000001699 0.000000444 21 6 0.000000094 -0.000001378 0.000002962 22 6 0.000000437 -0.000002057 -0.000001567 23 6 -0.000000130 0.000000769 0.000000225 24 6 0.000000072 -0.000000317 -0.000001095 25 6 -0.000000234 0.000000186 0.000003973 26 6 0.000000240 -0.000000933 -0.000001334 27 6 -0.000000105 0.000000920 -0.000000700 28 6 0.000000120 -0.000000402 -0.000001177 29 6 -0.000000258 0.000001476 -0.000000536 30 6 -0.000000124 0.000000812 -0.000000757 31 6 -0.000000240 0.000001387 -0.000000610 32 1 0.000000263 -0.000001021 -0.000001497 33 1 0.000000155 -0.000001090 0.000001068 34 1 0.000000292 -0.000001855 0.000000777 35 1 -0.000000181 0.000001518 -0.000001820 36 1 -0.000000120 0.000001141 -0.000002056 37 1 0.000000048 0.000000523 -0.000003022 38 1 -0.000000281 0.000001119 0.000001358 39 1 -0.000000423 0.000002155 0.000000602 40 1 0.000000220 -0.000001131 -0.000000215 41 1 -0.000000498 0.000002591 0.000000672 42 1 0.000000264 -0.000002262 0.000002773 43 1 0.000000583 -0.000002795 -0.000001643 44 1 -0.000000380 0.000000865 0.000004632 45 1 0.000000422 -0.000001882 -0.000001599 46 1 -0.000000225 0.000001412 -0.000000537 47 1 0.000000218 -0.000000897 -0.000001331 48 1 -0.000000425 0.000002412 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004632 RMS 0.000001253 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 0.000000021 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= -3.64D-11 DEPred=-3.71D-11 R= 9.81D-01 Trust test= 9.81D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00103 0.00184 0.00321 0.00368 0.00561 Eigenvalues --- 0.00630 0.00948 0.01261 0.01490 0.01638 Eigenvalues --- 0.01838 0.01939 0.01992 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02162 0.02177 0.02198 Eigenvalues --- 0.02202 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02304 0.02314 0.02461 Eigenvalues --- 0.02520 0.02606 0.02832 0.02886 0.03869 Eigenvalues --- 0.04842 0.04931 0.05228 0.05522 0.05623 Eigenvalues --- 0.05695 0.05870 0.06072 0.06617 0.06740 Eigenvalues --- 0.07498 0.08040 0.08372 0.09364 0.12427 Eigenvalues --- 0.14174 0.14567 0.15863 0.15983 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16018 0.16035 Eigenvalues --- 0.16067 0.16080 0.16130 0.17019 0.17131 Eigenvalues --- 0.17658 0.18946 0.20650 0.21929 0.22392 Eigenvalues --- 0.22734 0.23246 0.23532 0.23970 0.24298 Eigenvalues --- 0.24505 0.24705 0.24948 0.25019 0.25131 Eigenvalues --- 0.25485 0.25760 0.25808 0.26627 0.27498 Eigenvalues --- 0.28718 0.29260 0.29859 0.30450 0.31908 Eigenvalues --- 0.32417 0.32896 0.34292 0.34457 0.34463 Eigenvalues --- 0.34502 0.34611 0.34788 0.35224 0.35397 Eigenvalues --- 0.35405 0.35432 0.35503 0.35516 0.35559 Eigenvalues --- 0.35634 0.35704 0.35878 0.36037 0.36170 Eigenvalues --- 0.36793 0.41436 0.42122 0.42595 0.42750 Eigenvalues --- 0.42980 0.44994 0.45523 0.45766 0.46482 Eigenvalues --- 0.46801 0.47393 0.47657 0.47806 0.48175 Eigenvalues --- 0.48845 0.49099 0.49762 0.50737 0.52761 Eigenvalues --- 0.53446 0.54788 0.56268 0.57210 0.61733 Eigenvalues --- 0.65340 0.66141 1.26796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-5.58316561D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78498 0.21502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 -0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 -0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 -0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 -0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 -0.00000 0.00000 -0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 -0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 -0.00000 0.00000 0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 -0.00000 0.00000 0.00000 1.85559 A18 1.91959 -0.00000 -0.00000 0.00000 0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 0.00000 0.00000 -0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 0.00000 0.00000 1.89467 A25 1.94538 0.00000 -0.00000 0.00000 0.00000 1.94539 A26 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 -0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 -0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 -0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 -0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 -0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 0.00000 -0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 -0.00000 0.00000 0.00000 2.08240 A40 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 -0.00000 -0.00000 0.00000 -0.00000 2.15818 A42 2.13382 -0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 -0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 0.00000 -0.00000 0.00000 2.00051 A46 2.07608 -0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 0.00000 -0.00000 0.00000 -0.00000 2.20658 A48 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 -0.00000 0.00000 0.00000 2.12337 A51 2.06712 0.00000 -0.00000 0.00000 0.00000 2.06712 A52 2.12195 -0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 0.00000 -0.00000 0.00000 -0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 -0.00000 -0.00000 0.00000 -0.00000 2.14395 A56 2.21168 -0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 -0.00000 0.00000 0.00000 1.92226 A58 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 -0.00000 -0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 0.00000 -0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 -0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 -0.00000 0.00000 0.00000 2.08429 A65 2.07316 -0.00000 0.00000 -0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 -0.00000 0.00000 2.00282 A67 2.12280 -0.00000 -0.00000 0.00000 0.00000 2.12280 A68 2.15755 -0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 -0.00000 0.00000 -0.00000 2.10937 A70 2.10086 0.00000 -0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 0.00000 -0.00000 -0.00000 -0.00000 2.10944 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D115 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.318220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709268 2.571366 2 9 0 -3.564334 -1.101379 1.742723 3 9 0 -7.000655 -1.092420 -1.427743 4 8 0 -0.861640 0.273331 -1.259787 5 7 0 -2.120098 2.033936 0.719864 6 7 0 1.546554 -1.026234 0.237135 7 7 0 -1.816558 2.732716 -0.393793 8 7 0 -3.499020 3.732984 0.722362 9 7 0 8.638072 0.955696 -1.671399 10 6 0 -1.551098 -0.214864 -0.139025 11 6 0 -0.886723 -1.567966 0.262913 12 6 0 -1.421554 0.801591 1.018294 13 6 0 -3.028170 -0.455074 -0.473508 14 6 0 -0.802802 -2.519052 -0.932061 15 6 0 0.476094 -1.389256 0.874512 16 6 0 -3.962145 -0.883085 0.470040 17 6 0 -3.505825 -0.255420 -1.770191 18 6 0 2.646859 -0.972232 1.061827 19 6 0 -5.298109 -1.104225 0.181641 20 6 0 -4.838133 -0.464454 -2.111030 21 6 0 -3.125341 2.640824 1.368300 22 6 0 2.399014 -1.310564 2.369017 23 6 0 -5.713731 -0.885736 -1.123069 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673262 3.739746 -0.348554 26 6 0 5.121320 -0.598914 1.252624 27 6 0 4.005409 -0.137006 -0.837294 28 6 0 6.329459 -0.207889 0.701069 29 6 0 5.208892 0.255660 -1.400056 30 6 0 6.380263 0.223334 -0.632141 31 6 0 7.625031 0.627056 -1.205559 32 1 0 -1.531941 -2.012257 1.027368 33 1 0 -0.362457 1.029546 1.164171 34 1 0 -1.834805 0.404886 1.945662 35 1 0 -0.143713 -2.105454 -1.696711 36 1 0 -1.792610 -2.678747 -1.367350 37 1 0 -0.405886 -3.486459 -0.613704 38 1 0 -1.052407 1.228927 -1.322060 39 1 0 -2.797166 0.066032 -2.525144 40 1 0 -5.986651 -1.434905 0.949969 41 1 0 -5.197082 -0.306516 -3.121714 42 1 0 -3.540225 2.262358 2.292246 43 1 0 3.081813 -1.342832 3.205993 44 1 0 -2.693199 4.502178 -1.115163 45 1 0 5.103098 -0.938020 2.283143 46 1 0 3.093009 -0.114410 -1.422600 47 1 0 7.237090 -0.236658 1.294415 48 1 0 5.248630 0.588987 -2.431678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603972 4.267252 6.291342 0.000000 5 N 5.065629 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328567 8.708099 3.119141 4.800209 7 N 5.924176 4.724373 6.524996 2.776758 1.349319 8 N 7.146095 4.941302 6.337896 4.780574 2.188195 9 N 9.347200 12.836919 15.774154 9.533078 11.073344 10 C 3.855034 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663279 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915613 4.097600 6.379213 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299113 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249030 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249737 9.964283 4.387583 5.646048 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652272 21 C 5.946987 3.786421 6.064076 4.199548 1.341379 22 C 1.711330 5.999793 10.139860 5.129211 5.858989 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627166 11.121977 5.182229 6.599861 25 C 7.065178 5.348265 6.575774 4.016012 2.087414 26 C 4.701655 8.713969 12.424581 6.547429 7.723591 27 C 4.970653 8.055278 11.063223 4.902555 6.682781 28 C 6.075740 9.988519 13.527978 7.469166 8.741918 29 C 6.288124 9.417436 12.283775 6.072178 7.833927 30 C 6.762371 10.309697 13.468970 7.269223 8.795585 31 C 8.187134 11.699647 14.728091 8.494213 10.032651 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272992 3.889419 7.435485 2.587782 2.072561 34 H 3.395219 2.302453 6.348842 3.352500 2.058586 35 H 4.378018 4.953637 6.936587 2.522884 5.184639 36 H 4.785773 3.911476 5.444613 3.097263 5.164600 37 H 3.825247 4.606208 7.062936 3.842025 5.932259 38 H 5.199045 4.597063 6.386038 0.976439 2.440790 39 H 6.456632 4.490666 4.496179 2.321715 3.855015 40 H 6.931662 2.570471 2.607492 5.836680 5.199619 41 H 8.349398 5.192342 2.596162 4.753846 5.450070 42 H 5.850905 3.408414 6.088303 4.873190 2.131038 43 H 2.446998 6.809606 11.099116 6.173005 6.681562 44 H 8.000524 6.350294 7.067631 4.610713 3.128576 45 H 4.433103 8.685799 12.660780 7.042572 7.965608 46 H 4.898828 7.437311 10.140937 3.976947 6.031752 47 H 6.776344 10.845252 14.520877 8.507260 9.645863 48 H 7.111679 9.897034 12.404838 6.229636 8.143601 6 7 8 9 10 6 N 0.000000 7 N 5.083139 0.000000 8 N 6.952943 2.253224 0.000000 9 N 7.606587 10.681262 12.678818 0.000000 10 C 3.224169 2.970455 4.485743 10.370032 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572229 2.424718 3.605066 10.414138 1.545752 13 C 4.664691 3.411211 4.380826 11.812130 1.533402 14 C 3.019106 5.375733 7.006759 10.087150 2.549144 15 C 1.297660 4.884210 6.485524 8.865571 2.552638 16 C 5.515478 4.292292 4.646100 12.912488 2.575000 17 C 5.490906 3.698249 4.703215 12.204540 2.546233 18 C 1.376119 5.980599 7.747653 6.861637 4.431534 19 C 6.845332 5.212910 5.189190 14.208946 3.864437 20 C 6.825958 4.722363 5.238304 13.557957 3.841314 21 C 6.045945 2.196891 1.322757 12.266105 3.592384 22 C 2.313537 6.461600 7.933199 7.770891 4.805644 23 C 7.387939 5.367774 5.444551 14.479841 4.329657 24 C 2.451807 6.695910 8.596753 5.392259 5.540077 25 C 6.392530 1.322913 1.352326 11.723785 4.116078 26 C 3.740691 7.870489 9.662132 4.830556 6.826811 27 C 2.826851 6.505943 8.586373 4.832318 5.600751 28 C 4.874536 8.729460 10.589142 3.508878 7.925212 29 C 4.211456 7.517002 9.613749 3.510407 6.892681 30 C 5.067721 8.575644 10.571308 2.591161 7.958748 31 C 6.462399 9.707542 11.709320 1.162439 9.276188 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954649 2.728085 4.164348 9.436919 2.158644 34 H 4.049785 3.300329 3.916926 11.093587 2.193285 35 H 2.785944 5.282414 7.155233 9.300056 2.825146 36 H 4.056500 5.498392 6.956222 11.049921 2.763662 37 H 3.254022 6.380948 7.966989 10.131369 3.498595 38 H 3.777755 1.925354 4.054119 9.700622 1.932044 39 H 5.262236 3.551823 4.948276 11.501523 2.706502 40 H 7.577884 6.046853 5.739964 15.048889 4.727424 41 H 7.568123 5.301549 5.829056 13.968109 4.711478 42 H 6.396377 3.225999 2.151504 12.873568 4.000542 43 H 3.357286 7.318647 8.674082 7.742363 5.824544 44 H 7.097010 2.102349 2.148838 11.886322 4.950528 45 H 4.104014 8.277797 9.912151 5.632104 7.118158 46 H 2.444927 5.767878 7.928314 5.652853 4.819273 47 H 5.841529 9.676558 11.460775 3.490059 8.904352 48 H 4.841163 7.659336 9.816011 3.492967 7.220716 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565947 3.638283 1.396210 3.623924 4.912811 18 C 3.671426 4.438505 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822604 20 C 4.739934 4.802973 2.440806 4.679234 6.165202 21 C 4.893588 2.531437 3.603648 6.108205 5.427311 22 C 3.911266 4.569725 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935945 5.559448 7.037313 5.324591 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165645 6.695187 8.331531 6.599622 4.727128 27 C 5.214505 5.811721 7.050159 5.366752 4.117581 28 C 7.356295 7.822908 9.434297 7.673183 5.973910 29 C 6.576291 7.078790 8.319424 6.637659 5.502616 30 C 7.537835 7.995415 9.434194 7.694612 6.303147 31 C 8.912042 9.317547 10.733014 9.000065 7.713593 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731215 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632913 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463347 41 H 5.623712 5.711582 3.426257 5.385126 7.023322 42 H 5.082386 2.871508 3.911014 6.383692 5.610265 43 H 4.945876 5.446549 7.187401 5.796311 3.496818 44 H 6.481442 4.456799 5.009818 7.273569 6.979414 45 H 6.352647 6.870020 8.599411 6.907739 4.857677 46 H 4.559830 5.213281 6.203682 4.604376 3.708127 47 H 8.296549 8.725040 10.418677 8.649069 6.871381 48 H 7.039590 7.512580 8.569126 6.966247 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287554 6.816626 4.489373 4.968113 22 C 6.652307 7.287900 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790309 1.469619 9.260200 9.158668 25 C 4.868458 4.321523 7.245385 5.534888 5.046611 26 C 9.121542 9.147843 2.509726 10.486507 10.512989 27 C 8.108494 7.569872 2.479904 9.408995 8.940797 28 C 10.316316 10.141114 3.778347 11.673626 11.519064 29 C 9.428781 8.737533 3.759335 10.712054 10.097859 30 C 10.459654 9.962886 4.270504 11.781724 11.336338 31 C 11.804694 11.180050 5.699206 13.112177 12.543593 32 H 2.737067 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615740 5.466169 5.743749 34 H 2.891696 4.127454 4.771051 4.169371 5.121765 35 H 4.557347 3.838206 4.084241 5.576599 4.990202 36 H 3.362630 2.994979 5.340598 4.143309 3.838145 37 H 4.538616 4.624576 4.295113 5.499223 5.569498 38 H 4.017311 2.902304 4.920628 5.072543 4.221579 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659545 4.779517 7.089182 4.344961 5.339374 43 H 7.570611 8.327175 2.219003 8.912167 9.579552 44 H 5.755359 4.870745 7.951394 6.316566 5.500902 45 H 9.244943 9.539864 2.743336 10.612682 10.879388 46 H 7.344940 6.609487 2.665950 8.600243 7.968656 47 H 11.248125 11.171499 4.654609 12.614363 12.548305 48 H 9.768589 8.819925 4.627223 10.996822 10.146691 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034214 8.842611 0.000000 24 C 7.809766 2.537811 9.794825 0.000000 25 C 2.087964 7.656292 5.589223 7.938353 0.000000 26 C 8.860965 3.027165 11.096149 1.402481 9.063292 27 C 7.964206 3.773351 9.752126 1.402074 7.737747 28 C 9.897152 4.409801 12.199401 2.423938 9.886077 29 C 9.100123 4.955238 10.985590 2.424430 8.681755 30 C 10.010121 5.216333 12.154659 2.801100 9.716578 31 C 11.236125 6.621421 13.424527 4.229821 10.792504 32 H 4.930144 4.212457 4.835370 5.685515 6.023397 33 H 3.204904 3.814904 6.126656 4.638947 3.869540 34 H 2.645420 4.587725 5.111642 6.034178 4.133730 35 H 6.388392 4.860809 5.730783 4.884353 6.510185 36 H 6.128441 5.779453 4.318536 6.387746 6.558243 37 H 6.990520 4.636659 5.932659 5.352263 7.578215 38 H 3.678117 5.655560 5.122435 5.609573 3.143103 39 H 4.679333 7.269670 3.373134 7.411562 4.271893 40 H 4.997365 8.505794 2.161842 9.976023 6.280264 41 H 5.756661 9.426394 2.144062 9.831602 5.516549 42 H 1.081221 6.931538 5.128256 8.198133 3.147717 43 H 7.601013 1.080641 9.813833 2.947279 8.460987 44 H 3.133524 8.476916 6.176835 8.503697 1.081383 45 H 9.019549 2.730977 11.340582 2.164020 9.448762 46 H 7.351756 4.035936 8.845527 2.145650 7.018403 47 H 10.754782 5.070998 13.190500 3.407457 10.803991 48 H 9.421957 5.897057 11.138251 3.408125 8.776279 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387776 33 H 5.721147 4.944185 6.821103 6.181755 7.024314 34 H 7.062265 6.492040 8.281287 7.799343 8.611931 35 H 6.220034 4.672109 7.159055 5.857751 7.008483 36 H 7.680651 6.352829 8.737935 7.591630 8.703934 37 H 6.509309 5.543316 7.605427 6.793197 7.733998 38 H 6.934328 5.261395 7.787775 6.336970 7.532050 39 H 8.798642 7.011782 9.683943 8.086948 9.371947 40 H 11.143496 10.233285 12.379584 11.563771 12.577495 41 H 11.211144 9.483309 12.144321 10.562406 11.853844 42 H 9.180961 8.513963 10.297797 9.706028 10.541619 43 H 2.920385 4.319168 4.255578 5.319335 5.297538 44 H 9.627786 8.152950 10.338849 8.975362 10.043382 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341318 3.261744 0.000000 34 H 9.973367 2.603377 1.780094 0.000000 35 H 8.249923 3.058834 4.249791 4.735872 0.000000 36 H 9.982308 2.499366 4.712258 4.526215 1.776515 37 H 9.042506 2.476770 4.853559 4.871831 1.774490 38 H 8.699066 4.031753 2.587881 3.459652 3.476231 39 H 10.520372 4.305859 4.524070 4.585746 3.527388 40 H 13.934700 4.492636 6.144181 4.649093 6.449378 41 H 12.998068 5.792899 6.597535 6.122850 5.550076 42 H 11.814050 4.889321 3.590346 2.545345 6.820986 43 H 6.631973 5.145994 4.654053 5.368062 5.917949 44 H 11.022278 6.955345 4.763076 5.185874 7.106257 45 H 4.580463 6.837740 5.915717 7.074729 6.688136 46 H 4.597401 5.567255 4.465453 5.991512 3.809957 47 H 2.673269 8.950975 7.705411 9.117839 8.180189 48 H 2.674341 8.044103 6.678961 8.328868 6.072689 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143793 4.689565 2.417420 0.000000 40 H 4.950464 6.148081 6.050197 4.949954 0.000000 41 H 4.505074 6.273572 4.772281 2.500857 4.298288 42 H 6.392286 7.163626 4.507818 5.346329 4.632112 43 H 6.816167 5.599041 6.648983 8.330259 9.345329 44 H 7.241571 8.324758 3.667313 4.655990 7.096517 45 H 7.994186 6.725709 7.455426 9.302790 11.180643 46 H 5.517985 4.926185 4.358800 5.995192 9.476974 47 H 9.725445 8.521573 8.815307 10.740900 13.282386 48 H 7.835173 7.203321 6.429918 8.063315 11.906436 41 42 43 44 45 41 H 0.000000 42 H 6.217334 0.000000 43 H 10.471576 7.594980 0.000000 44 H 5.780935 4.164694 9.283711 0.000000 45 H 11.649247 9.216807 2.258565 10.095865 0.000000 46 H 8.464603 7.965482 4.788843 7.408617 4.295500 47 H 13.195291 11.108162 4.705749 11.263804 2.454264 48 H 10.506711 10.117292 6.341163 8.950918 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319691699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3448 3150. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3266. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000499 -0.000002336 -0.000001606 2 9 0.000000336 -0.000001738 -0.000000343 3 9 -0.000000195 0.000000987 0.000000253 4 8 -0.000000242 0.000001102 0.000000466 5 7 0.000000022 -0.000000746 0.000002287 6 7 0.000000098 -0.000000148 -0.000001107 7 7 -0.000000169 0.000000259 0.000002826 8 7 -0.000000022 -0.000000849 0.000004005 9 7 -0.000000294 0.000001872 -0.000000499 10 6 -0.000000014 0.000000018 0.000000149 11 6 0.000000095 -0.000000249 -0.000001185 12 6 0.000000115 -0.000000996 0.000001027 13 6 -0.000000058 0.000000292 0.000000151 14 6 -0.000000041 0.000000786 -0.000002070 15 6 0.000000203 -0.000000810 -0.000001255 16 6 0.000000116 -0.000000622 -0.000000033 17 6 -0.000000276 0.000001440 0.000000435 18 6 0.000000202 -0.000000871 -0.000001234 19 6 0.000000066 -0.000000399 -0.000000061 20 6 -0.000000341 0.000001689 0.000000467 21 6 0.000000113 -0.000001400 0.000003028 22 6 0.000000451 -0.000002067 -0.000001500 23 6 -0.000000134 0.000000761 0.000000222 24 6 0.000000095 -0.000000302 -0.000001093 25 6 -0.000000216 0.000000204 0.000003931 26 6 0.000000257 -0.000000930 -0.000001309 27 6 -0.000000122 0.000000904 -0.000000715 28 6 0.000000133 -0.000000347 -0.000001233 29 6 -0.000000159 0.000001462 -0.000000506 30 6 -0.000000065 0.000000846 -0.000000804 31 6 -0.000000365 0.000001336 -0.000000533 32 1 0.000000248 -0.000001013 -0.000001487 33 1 0.000000150 -0.000001087 0.000001069 34 1 0.000000308 -0.000001862 0.000000751 35 1 -0.000000193 0.000001516 -0.000001800 36 1 -0.000000118 0.000001146 -0.000002052 37 1 0.000000046 0.000000518 -0.000003008 38 1 -0.000000258 0.000001140 0.000001372 39 1 -0.000000417 0.000002152 0.000000603 40 1 0.000000216 -0.000001127 -0.000000235 41 1 -0.000000504 0.000002594 0.000000663 42 1 0.000000286 -0.000002241 0.000002717 43 1 0.000000583 -0.000002792 -0.000001645 44 1 -0.000000368 0.000000877 0.000004599 45 1 0.000000408 -0.000001861 -0.000001603 46 1 -0.000000240 0.000001384 -0.000000537 47 1 0.000000201 -0.000000877 -0.000001329 48 1 -0.000000435 0.000002386 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004599 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000020 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 118 DE= -2.00D-11 DEPred=-2.32D-12 R= 8.63D+00 Trust test= 8.63D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00084 0.00177 0.00336 0.00370 0.00566 Eigenvalues --- 0.00631 0.00948 0.01267 0.01496 0.01632 Eigenvalues --- 0.01837 0.01946 0.01991 0.02074 0.02086 Eigenvalues --- 0.02136 0.02147 0.02166 0.02177 0.02198 Eigenvalues --- 0.02201 0.02211 0.02212 0.02240 0.02252 Eigenvalues --- 0.02267 0.02278 0.02306 0.02317 0.02463 Eigenvalues --- 0.02519 0.02610 0.02836 0.02898 0.03866 Eigenvalues --- 0.04854 0.04937 0.05253 0.05522 0.05624 Eigenvalues --- 0.05695 0.05868 0.06100 0.06624 0.06738 Eigenvalues --- 0.07470 0.08045 0.08345 0.09360 0.12435 Eigenvalues --- 0.14183 0.14508 0.15867 0.15984 0.15999 Eigenvalues --- 0.16003 0.16003 0.16009 0.16018 0.16034 Eigenvalues --- 0.16065 0.16087 0.16126 0.17002 0.17129 Eigenvalues --- 0.17700 0.18939 0.20444 0.21931 0.22389 Eigenvalues --- 0.22733 0.23262 0.23546 0.23977 0.24310 Eigenvalues --- 0.24528 0.24705 0.24947 0.25017 0.25124 Eigenvalues --- 0.25498 0.25758 0.25808 0.26622 0.27495 Eigenvalues --- 0.28702 0.29272 0.29854 0.30555 0.31930 Eigenvalues --- 0.32441 0.32886 0.34336 0.34460 0.34465 Eigenvalues --- 0.34507 0.34651 0.34788 0.35223 0.35400 Eigenvalues --- 0.35405 0.35433 0.35500 0.35507 0.35559 Eigenvalues --- 0.35632 0.35688 0.35882 0.36031 0.36178 Eigenvalues --- 0.36894 0.41490 0.42338 0.42568 0.42813 Eigenvalues --- 0.42983 0.45104 0.45547 0.45764 0.46483 Eigenvalues --- 0.46795 0.47442 0.47652 0.47797 0.48161 Eigenvalues --- 0.48865 0.49185 0.49864 0.50740 0.52803 Eigenvalues --- 0.53443 0.54803 0.56270 0.57207 0.61726 Eigenvalues --- 0.65469 0.66174 1.26708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-8.51582677D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.42550412D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.140675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709264 2.571358 2 9 0 -3.564334 -1.101397 1.742716 3 9 0 -7.000653 -1.092411 -1.427752 4 8 0 -0.861643 0.273352 -1.259777 5 7 0 -2.120107 2.033932 0.719888 6 7 0 1.546559 -1.026234 0.237128 7 7 0 -1.816563 2.732727 -0.393759 8 7 0 -3.499049 3.732964 0.722387 9 7 0 8.638085 0.955657 -1.671412 10 6 0 -1.551099 -0.214857 -0.139021 11 6 0 -0.886720 -1.567961 0.262901 12 6 0 -1.421559 0.801588 1.018307 13 6 0 -3.028170 -0.455067 -0.473507 14 6 0 -0.802795 -2.519033 -0.932084 15 6 0 0.476096 -1.389254 0.874502 16 6 0 -3.962144 -0.883091 0.470035 17 6 0 -3.505825 -0.255399 -1.770188 18 6 0 2.646862 -0.972228 1.061824 19 6 0 -5.298108 -1.104231 0.181633 20 6 0 -4.838131 -0.464432 -2.111030 21 6 0 -3.125365 2.640801 1.368318 22 6 0 2.399012 -1.310558 2.369013 23 6 0 -5.713730 -0.885728 -1.123075 24 6 0 3.941211 -0.567680 0.495449 25 6 0 -2.673279 3.739747 -0.348520 26 6 0 5.121310 -0.598834 1.252648 27 6 0 4.005431 -0.137096 -0.837324 28 6 0 6.329451 -0.207818 0.701090 29 6 0 5.208916 0.255559 -1.400089 30 6 0 6.380272 0.223314 -0.632148 31 6 0 7.625043 0.627025 -1.205568 32 1 0 -1.531935 -2.012264 1.027351 33 1 0 -0.362463 1.029547 1.164185 34 1 0 -1.834807 0.404874 1.945673 35 1 0 -0.143713 -2.105421 -1.696732 36 1 0 -1.792603 -2.678732 -1.367370 37 1 0 -0.405869 -3.486441 -0.613740 38 1 0 -1.052407 1.228949 -1.322038 39 1 0 -2.797166 0.066064 -2.525137 40 1 0 -5.986649 -1.434920 0.949958 41 1 0 -5.197080 -0.306483 -3.121712 42 1 0 -3.540255 2.262322 2.292256 43 1 0 3.081809 -1.342830 3.205990 44 1 0 -2.693216 4.502188 -1.115120 45 1 0 5.103075 -0.937862 2.283192 46 1 0 3.093043 -0.114561 -1.422651 47 1 0 7.237069 -0.236523 1.294458 48 1 0 5.248668 0.588816 -2.431733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432246 0.000000 3 F 8.740791 4.675494 0.000000 4 O 4.603965 4.267252 6.291341 0.000000 5 N 5.065617 3.600314 6.181109 2.932993 0.000000 6 N 2.560129 5.328571 8.708102 3.119148 4.800220 7 N 5.924162 4.724377 6.524999 2.776758 1.349319 8 N 7.146084 4.941293 6.337868 4.780565 2.188195 9 N 9.347202 12.836929 15.774158 9.533090 11.073377 10 C 3.855027 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094697 6.361182 2.389480 3.834543 12 C 3.663267 2.955944 6.379399 2.404622 1.447652 13 C 5.009696 2.369991 4.134902 2.417159 2.905837 14 C 3.915620 4.097601 6.379215 2.812163 5.019344 15 C 1.747908 4.142672 7.828811 3.018104 4.299114 16 C 5.222578 1.351158 3.588586 3.733995 3.458981 17 C 6.249025 3.613811 3.609942 2.744412 3.655370 18 C 2.535927 6.249740 9.964285 4.387585 5.646053 19 C 6.528527 2.333015 2.342845 4.863910 4.498608 20 C 7.393878 4.108485 2.353237 4.132968 4.652266 21 C 5.946978 3.786412 6.064053 4.199540 1.341379 22 C 1.711329 5.999791 10.139858 5.129206 5.858982 23 C 7.487968 3.588756 1.338551 4.990481 4.983478 24 C 3.976784 7.627170 11.121980 5.182235 6.599874 25 C 7.065166 5.348264 6.575763 4.016007 2.087414 26 C 4.701655 8.713962 12.424578 6.547420 7.723562 27 C 4.970654 8.055298 11.063233 4.902585 6.682851 28 C 6.075741 9.988515 13.527976 7.469160 8.741900 29 C 6.288126 9.417455 12.283785 6.072206 7.833996 30 C 6.762373 10.309705 13.468975 7.269233 8.795612 31 C 8.187137 11.699657 14.728096 8.494225 10.032682 32 H 2.769453 2.339246 6.064696 3.302164 4.100267 33 H 3.272981 3.889421 7.435483 2.587779 2.072560 34 H 3.395206 2.302457 6.348845 3.352500 2.058586 35 H 4.378027 4.953636 6.936582 2.522879 5.184634 36 H 4.785777 3.911477 5.444616 3.097268 5.164602 37 H 3.825258 4.606215 7.062944 3.842022 5.932259 38 H 5.199032 4.597064 6.386041 0.976439 2.440787 39 H 6.456628 4.490666 4.496179 2.321714 3.855010 40 H 6.931658 2.570470 2.607493 5.836678 5.199617 41 H 8.349395 5.192341 2.596162 4.753844 5.450064 42 H 5.850897 3.408398 6.088271 4.873181 2.131038 43 H 2.446997 6.809602 11.099114 6.173001 6.681554 44 H 8.000512 6.350294 7.067622 4.610709 3.128577 45 H 4.433105 8.685783 12.660775 7.042551 7.965540 46 H 4.898830 7.437342 10.140953 3.977002 6.031868 47 H 6.776345 10.845241 14.520872 8.507246 9.645820 48 H 7.111681 9.897062 12.404852 6.229678 8.143704 6 7 8 9 10 6 N 0.000000 7 N 5.083148 0.000000 8 N 6.952956 2.253223 0.000000 9 N 7.606586 10.681294 12.678870 0.000000 10 C 3.224175 2.970457 4.485736 10.370043 0.000000 11 C 2.492986 4.448790 5.927495 10.041520 1.560074 12 C 3.572239 2.424718 3.605066 10.414161 1.545752 13 C 4.664695 3.411214 4.380810 11.812139 1.533401 14 C 3.019101 5.375733 7.006749 10.087135 2.549144 15 C 1.297659 4.884209 6.485525 8.865571 2.552637 16 C 5.515482 4.292295 4.646085 12.912496 2.574999 17 C 5.490909 3.698250 4.703192 12.204546 2.546233 18 C 1.376120 5.980600 7.747662 6.861638 4.431536 19 C 6.845336 5.212914 5.189169 14.208954 3.864437 20 C 6.825961 4.722364 5.238276 13.557962 3.841314 21 C 6.045959 2.196891 1.322757 12.266150 3.592377 22 C 2.313536 6.461589 7.933197 7.770894 4.805640 23 C 7.387942 5.367776 5.444525 14.479846 4.329656 24 C 2.451807 6.695920 8.596774 5.392260 5.540082 25 C 6.392542 1.322913 1.352326 11.723828 4.116075 26 C 3.740694 7.870453 9.662103 4.830556 6.826802 27 C 2.826847 6.506017 8.586460 4.832317 5.600777 28 C 4.874538 8.729436 10.589128 3.508879 7.925207 29 C 4.211453 7.517076 9.613840 3.510406 6.892706 30 C 5.067721 8.575669 10.571348 2.591161 7.958758 31 C 6.462399 9.707571 11.709368 1.162439 9.276199 32 H 3.327737 4.961402 6.080312 10.932574 2.142770 33 H 2.954663 2.728080 4.164352 9.436945 2.158644 34 H 4.049794 3.300329 3.916927 11.093607 2.193286 35 H 2.785943 5.282409 7.155219 9.300044 2.825143 36 H 4.056498 5.498398 6.956212 11.049909 2.763665 37 H 3.254008 6.380948 7.966982 10.131337 3.498595 38 H 3.777760 1.925353 4.054112 9.700639 1.932045 39 H 5.262240 3.551823 4.948253 11.501530 2.706502 40 H 7.577887 6.046857 5.739945 15.048896 4.727423 41 H 7.568125 5.301549 5.829026 13.968112 4.711477 42 H 6.396391 3.225999 2.151505 12.873616 4.000533 43 H 3.357286 7.318635 8.674080 7.742370 5.824540 44 H 7.097022 2.102349 2.148838 11.886367 4.950527 45 H 4.104021 8.277722 9.912076 5.632104 7.118137 46 H 2.444919 5.768007 7.928450 5.652852 4.819318 47 H 5.841532 9.676507 11.460730 3.490061 8.904338 48 H 4.841158 7.659450 9.816144 3.492966 7.220751 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069616 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157560 3.097308 1.394913 3.824098 4.485284 17 C 3.565948 3.638281 1.396210 3.623924 4.912811 18 C 3.671427 4.438509 5.901752 4.274155 2.218383 19 C 4.436439 4.399977 2.450151 4.842506 5.822606 20 C 4.739935 4.802971 2.440806 4.679235 6.165202 21 C 4.893584 2.531437 3.603633 6.108197 5.427313 22 C 3.911266 4.569718 6.185959 4.754916 2.436670 23 C 5.068175 5.084809 2.796362 5.178942 6.523634 24 C 4.935945 5.559458 7.037317 5.324587 3.581296 25 C 5.633596 3.473874 4.211655 6.558322 6.141742 26 C 6.165649 6.695164 8.331524 6.599639 4.727131 27 C 5.214500 5.811774 7.050178 5.366717 4.117579 28 C 7.356298 7.822894 9.434292 7.673194 5.973911 29 C 6.576286 7.078840 8.319443 6.637625 5.502614 30 C 7.537835 7.995434 9.434201 7.694601 6.303147 31 C 8.912041 9.317569 10.733023 9.000052 7.713593 32 H 1.094573 2.816031 2.629859 2.151242 2.108007 33 H 2.798965 1.093128 3.462962 4.144955 2.576372 34 H 2.760918 1.090029 2.831262 4.230338 3.115537 35 H 2.163581 4.177921 3.541192 1.090941 2.740129 36 H 2.170765 4.235771 2.696350 1.093023 3.440312 37 H 2.163395 4.699190 4.010655 1.093056 2.718625 38 H 3.219036 2.407514 2.731218 3.776472 3.743808 39 H 3.754065 3.871600 2.129349 3.632914 4.938598 40 H 5.147720 5.083964 3.426217 5.620473 6.463347 41 H 5.623712 5.711580 3.426257 5.385127 7.023322 42 H 5.082381 2.871509 3.910994 6.383682 5.610268 43 H 4.945875 5.446541 7.187396 5.796314 3.496817 44 H 6.481441 4.456800 5.009814 7.273564 6.979414 45 H 6.352656 6.869968 8.599396 6.907778 4.857684 46 H 4.559822 5.213371 6.203714 4.604313 3.708122 47 H 8.296553 8.725008 10.418666 8.649090 6.871383 48 H 7.039582 7.512654 8.569153 6.966196 6.133628 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810997 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391010 8.145550 2.424299 0.000000 21 C 3.731612 4.287534 6.816636 4.489354 4.968090 22 C 6.652304 7.287897 1.372822 8.004552 8.553535 23 C 2.367711 2.385564 8.641802 1.386632 1.385719 24 C 7.909687 7.790313 1.469619 9.260204 9.158671 25 C 4.868454 4.321512 7.245390 5.534881 5.046599 26 C 9.121536 9.147837 2.509727 10.486503 10.512985 27 C 8.108511 7.569888 2.479903 9.409009 8.940810 28 C 10.316312 10.141110 3.778348 11.673624 11.519061 29 C 9.428798 8.737549 3.759335 10.712069 10.097871 30 C 10.459661 9.962892 4.270505 11.781730 11.336343 31 C 11.804702 11.180057 5.699207 13.112185 12.543598 32 H 2.737069 3.848252 4.306414 3.965327 4.814162 33 H 4.134940 4.488023 3.615745 5.466169 5.743746 34 H 2.891699 4.127455 4.771053 4.169375 5.121767 35 H 4.557344 3.838199 4.084246 5.576596 4.990195 36 H 3.362631 2.994985 5.340598 4.143311 3.838150 37 H 4.538622 4.624579 4.295106 5.499231 5.569503 38 H 4.017313 2.902307 4.920627 5.072546 4.221582 39 H 3.350989 1.084197 6.601650 3.866640 2.149058 40 H 2.152548 3.865870 8.646624 1.083406 3.410365 41 H 3.841639 2.165542 8.914741 3.399808 1.084098 42 H 3.659522 4.779493 7.089195 4.344934 5.339345 43 H 7.570607 8.327171 2.219003 8.912164 9.579549 44 H 5.755356 4.870736 7.951399 6.316562 5.500892 45 H 9.244930 9.539853 2.743338 10.612673 10.879380 46 H 7.344969 6.609514 2.665950 8.600266 7.968676 47 H 11.248116 11.171490 4.654609 12.614355 12.548298 48 H 9.768614 8.819948 4.627223 10.996843 10.146709 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034191 8.842609 0.000000 24 C 7.809786 2.537812 9.794828 0.000000 25 C 2.087965 7.656285 5.589213 7.938368 0.000000 26 C 8.860940 3.027165 11.096145 1.402481 9.063257 27 C 7.964285 3.773353 9.752138 1.402074 7.737830 28 C 9.897139 4.409802 12.199399 2.423938 9.886056 29 C 9.100204 4.955241 10.985603 2.424430 8.681841 30 C 10.010158 5.216336 12.154664 2.801101 9.716612 31 C 11.236167 6.621424 13.424533 4.229822 10.792544 32 H 4.930142 4.212457 4.835372 5.685514 6.023398 33 H 3.204909 3.814897 6.126654 4.638960 3.869539 34 H 2.645421 4.587717 5.111644 6.034185 4.133731 35 H 6.388381 4.860817 5.730778 4.884353 6.510175 36 H 6.128432 5.779455 4.318538 6.387743 6.558241 37 H 6.990516 4.636662 5.932665 5.352248 7.578211 38 H 3.678111 5.655550 5.122438 5.609577 3.143099 39 H 4.679315 7.269667 3.373134 7.411565 4.271880 40 H 4.997347 8.505792 2.161842 9.976026 6.280259 41 H 5.756637 9.426391 2.144062 9.831604 5.516534 42 H 1.081222 6.931540 5.128225 8.198155 3.147718 43 H 7.601011 1.080640 9.813829 2.947281 8.460980 44 H 3.133525 8.476909 6.176828 8.503712 1.081383 45 H 9.019481 2.730975 11.340574 2.164021 9.448683 46 H 7.351880 4.035940 8.845546 2.145650 7.018541 47 H 10.754743 5.070998 13.190494 3.407457 10.803939 48 H 9.422073 5.897061 11.138268 3.408126 8.776410 26 27 28 29 30 26 C 0.000000 27 C 2.413787 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425957 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451707 2.452242 1.428722 32 H 6.805454 6.136424 8.072413 7.514956 8.387775 33 H 5.721119 4.944248 6.821087 6.181814 7.024336 34 H 7.062242 6.492086 8.281272 7.799388 8.611948 35 H 6.220057 4.672075 7.159071 5.857719 7.008476 36 H 7.680668 6.352800 8.737946 7.591602 8.703926 37 H 6.509330 5.543254 7.605437 6.793137 7.733972 38 H 6.934304 5.261441 7.787758 6.337014 7.532063 39 H 8.798637 7.011799 9.683940 8.086965 9.371953 40 H 11.143492 10.233298 12.379581 11.563785 12.577501 41 H 11.211140 9.483319 12.144318 10.562416 11.853848 42 H 9.180942 8.514039 10.297790 9.706106 10.541658 43 H 2.920383 4.319174 4.255579 5.319342 5.297544 44 H 9.627749 8.153037 10.338825 8.975453 10.043417 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391992 1.084236 3.872119 2.148120 3.397783 47 H 2.146964 3.872708 1.084750 3.408245 2.158092 48 H 3.873163 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341343 3.261748 0.000000 34 H 9.973386 2.603383 1.780094 0.000000 35 H 8.249914 3.058834 4.249791 4.735873 0.000000 36 H 9.982298 2.499364 4.712261 4.526219 1.776515 37 H 9.042477 2.476772 4.853560 4.871836 1.774489 38 H 8.699081 4.031753 2.587873 3.459650 3.476226 39 H 10.520379 4.305860 4.524067 4.585747 3.527381 40 H 13.934707 4.492638 6.144181 4.649095 6.449375 41 H 12.998072 5.792901 6.597531 6.122851 5.550069 42 H 11.814095 4.889317 3.590354 2.545346 6.820975 43 H 6.631979 5.145993 4.654047 5.368052 5.917958 44 H 11.022320 6.955346 4.763075 5.185875 7.106246 45 H 4.580463 6.837750 5.915655 7.074677 6.688181 46 H 4.597401 5.567244 4.465560 5.991588 3.809886 47 H 2.673270 8.950980 7.705374 9.117807 8.180217 48 H 2.674341 8.044094 6.679046 8.328933 6.072636 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977426 4.811922 0.000000 39 H 3.143800 4.689567 2.417423 0.000000 40 H 4.950464 6.148089 6.050199 4.949954 0.000000 41 H 4.505079 6.273576 4.772284 2.500856 4.298288 42 H 6.392273 7.163620 4.507811 5.346308 4.632085 43 H 6.816169 5.599044 6.648972 8.330256 9.345325 44 H 7.241570 8.324754 3.667310 4.655980 7.096513 45 H 7.994224 6.725766 7.455381 9.302779 11.180633 46 H 5.517932 4.926083 4.358888 5.995220 9.476995 47 H 9.725467 8.521601 8.815276 10.740892 13.282378 48 H 7.835128 7.203235 6.429987 8.063339 11.906455 41 42 43 44 45 41 H 0.000000 42 H 6.217305 0.000000 43 H 10.471573 7.594983 0.000000 44 H 5.780922 4.164695 9.283704 0.000000 45 H 11.649241 9.216745 2.258555 10.095782 0.000000 46 H 8.464620 7.965598 4.788851 7.408761 4.295500 47 H 13.195284 11.108129 4.705747 11.263748 2.454262 48 H 10.506725 10.117403 6.341171 8.951060 4.958070 46 47 48 46 H 0.000000 47 H 4.956865 0.000000 48 H 2.481875 4.303420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758250 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319521610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1001. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1327 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 815 238. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000322 -0.000002128 -0.000001674 2 9 0.000000363 -0.000001733 -0.000000433 3 9 -0.000000035 0.000000991 0.000000326 4 8 0.000000041 0.000000861 0.000000331 5 7 -0.000000036 -0.000000759 0.000002203 6 7 0.000000330 0.000000120 -0.000001283 7 7 0.000000152 0.000000164 0.000002559 8 7 0.000000018 -0.000000685 0.000004250 9 7 -0.000000079 0.000001942 -0.000000504 10 6 0.000000140 0.000000137 0.000000035 11 6 0.000000013 -0.000000367 -0.000001016 12 6 0.000000242 -0.000000841 0.000001223 13 6 -0.000000164 0.000000289 -0.000000073 14 6 -0.000000021 0.000000597 -0.000002241 15 6 0.000000174 -0.000001055 -0.000000964 16 6 -0.000000217 -0.000000753 0.000000155 17 6 -0.000000342 0.000001411 0.000000391 18 6 -0.000000140 -0.000000961 -0.000001354 19 6 0.000000491 -0.000000380 0.000000277 20 6 -0.000000385 0.000001672 0.000000566 21 6 -0.000000046 -0.000001295 0.000002938 22 6 0.000000639 -0.000002150 -0.000001386 23 6 -0.000000361 0.000000821 -0.000000199 24 6 0.000000199 -0.000000214 -0.000001007 25 6 -0.000000510 -0.000000004 0.000004273 26 6 0.000000362 -0.000001026 -0.000001114 27 6 -0.000000168 0.000001027 -0.000001037 28 6 0.000000190 -0.000000457 -0.000000892 29 6 -0.000000340 0.000001482 -0.000000584 30 6 0.000000070 0.000000902 -0.000000884 31 6 -0.000000694 0.000001237 -0.000000563 32 1 0.000000249 -0.000000875 -0.000001527 33 1 0.000000148 -0.000001128 0.000001132 34 1 0.000000262 -0.000001887 0.000000662 35 1 -0.000000186 0.000001552 -0.000001792 36 1 -0.000000082 0.000001210 -0.000002006 37 1 -0.000000035 0.000000583 -0.000002949 38 1 -0.000000378 0.000001278 0.000001364 39 1 -0.000000383 0.000002129 0.000000671 40 1 0.000000134 -0.000001147 -0.000000259 41 1 -0.000000543 0.000002585 0.000000631 42 1 0.000000274 -0.000002192 0.000002642 43 1 0.000000608 -0.000002810 -0.000001674 44 1 -0.000000292 0.000000800 0.000004583 45 1 0.000000405 -0.000001874 -0.000001719 46 1 -0.000000173 0.000001404 -0.000000467 47 1 0.000000240 -0.000000899 -0.000001335 48 1 -0.000000457 0.000002421 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004583 RMS 0.000001262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000087 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= -3.18D-11 DEPred=-1.14D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-8.18253394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31028 0.68972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 -0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 -0.00000 -0.00000 0.00000 -0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A41 2.15818 -0.00000 -0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 -0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 -0.00000 0.00000 2.07608 A47 2.20659 -0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 -0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 0.00000 0.00000 -0.00000 0.00000 1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 -0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 -0.00000 -0.00000 0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 -0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 0.00000 -0.00000 0.00000 -0.00000 2.12863 A63 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 -0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00281 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 -0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 -0.00000 0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 -0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 -0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 0.00000 -0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 -0.00000 0.00000 -0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 0.00000 2.10040 A80 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 -0.00000 0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D1 0.00654 -0.00000 -0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 -0.00000 -0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13334 0.00000 -0.00000 0.00000 -0.00000 3.13334 D5 -2.80375 -0.00000 -0.00000 0.00000 -0.00000 -2.80375 D6 -0.72374 -0.00000 -0.00000 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0.00000 0.00000 0.00001 1.06379 D62 -1.02620 0.00000 0.00000 0.00000 0.00001 -1.02620 D63 1.92717 0.00000 0.00001 0.00001 0.00002 1.92719 D64 -1.24113 0.00000 0.00001 0.00001 0.00002 -1.24111 D65 -2.17872 0.00000 0.00001 0.00001 0.00002 -2.17870 D66 0.93617 0.00000 0.00001 0.00001 0.00002 0.93619 D67 -0.11113 0.00000 0.00001 0.00001 0.00002 -0.11111 D68 3.00376 0.00000 0.00001 0.00001 0.00002 3.00378 D69 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D70 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D71 3.13621 -0.00000 -0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 -0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 -0.00000 0.00000 0.00000 3.14038 D74 0.00735 -0.00000 -0.00000 0.00000 0.00000 0.00735 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 -0.00000 -0.00000 0.00000 -0.00000 -3.13932 D81 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 -0.00000 0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 -0.00000 0.00000 -0.00000 -0.00817 D85 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D86 -3.13559 -0.00000 0.00001 -0.00000 0.00001 -3.13559 D87 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13901 D88 0.00168 0.00000 0.00000 -0.00000 0.00000 0.00169 D89 -3.04742 0.00000 0.00005 -0.00000 0.00004 -3.04737 D90 0.09476 0.00000 0.00005 -0.00000 0.00004 0.09480 D91 0.09866 0.00000 0.00005 -0.00000 0.00005 0.09871 D92 -3.04235 0.00000 0.00005 -0.00000 0.00005 -3.04230 D93 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 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0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.210352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709285 2.571359 2 9 0 -3.564331 -1.101380 1.742723 3 9 0 -7.000660 -1.092409 -1.427735 4 8 0 -0.861642 0.273329 -1.259790 5 7 0 -2.120091 2.033934 0.719865 6 7 0 1.546553 -1.026236 0.237132 7 7 0 -1.816551 2.732714 -0.393792 8 7 0 -3.499011 3.732984 0.722366 9 7 0 8.638069 0.955708 -1.671393 10 6 0 -1.551098 -0.214867 -0.139028 11 6 0 -0.886725 -1.567970 0.262907 12 6 0 -1.421549 0.801587 1.018292 13 6 0 -3.028171 -0.455073 -0.473508 14 6 0 -0.802805 -2.519054 -0.932069 15 6 0 0.476093 -1.389263 0.874507 16 6 0 -3.962144 -0.883084 0.470041 17 6 0 -3.505828 -0.255416 -1.770189 18 6 0 2.646857 -0.972237 1.061825 19 6 0 -5.298109 -1.104220 0.181646 20 6 0 -4.838137 -0.464447 -2.111026 21 6 0 -3.125333 2.640822 1.368302 22 6 0 2.399012 -1.310577 2.369013 23 6 0 -5.713734 -0.885729 -1.123064 24 6 0 3.941205 -0.567679 0.495452 25 6 0 -2.673254 3.739746 -0.348551 26 6 0 5.121313 -0.598887 1.252634 27 6 0 4.005412 -0.137029 -0.837301 28 6 0 6.329452 -0.207859 0.701080 29 6 0 5.208894 0.255639 -1.400061 30 6 0 6.380260 0.223340 -0.632137 31 6 0 7.625028 0.627065 -1.205554 32 1 0 -1.531942 -2.012261 1.027361 33 1 0 -0.362452 1.029540 1.164167 34 1 0 -1.834799 0.404882 1.945660 35 1 0 -0.143715 -2.105455 -1.696718 36 1 0 -1.792613 -2.678746 -1.367358 37 1 0 -0.405890 -3.486462 -0.613714 38 1 0 -1.052405 1.228925 -1.322061 39 1 0 -2.797170 0.066036 -2.525144 40 1 0 -5.986651 -1.434900 0.949975 41 1 0 -5.197088 -0.306507 -3.121708 42 1 0 -3.540217 2.262356 2.292248 43 1 0 3.081811 -1.342852 3.205988 44 1 0 -2.693190 4.502179 -1.115159 45 1 0 5.103087 -0.937972 2.283159 46 1 0 3.093016 -0.114454 -1.422614 47 1 0 7.237079 -0.236607 1.294433 48 1 0 5.248636 0.588947 -2.431689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432248 0.000000 3 F 8.740791 4.675493 0.000000 4 O 4.603975 4.267252 6.291342 0.000000 5 N 5.065633 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328563 8.708100 3.119142 4.800203 7 N 5.924180 4.724374 6.524997 2.776758 1.349319 8 N 7.146098 4.941302 6.337893 4.780572 2.188195 9 N 9.347200 12.836914 15.774155 9.533077 11.073332 10 C 3.855036 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094695 6.361181 2.389480 3.834542 12 C 3.663283 2.955943 6.379399 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417159 2.905839 14 C 3.915611 4.097601 6.379217 2.812164 5.019345 15 C 1.747907 4.142668 7.828810 3.018107 4.299112 16 C 5.222580 1.351158 3.588586 3.733996 3.458983 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249733 9.964283 4.387585 5.646042 19 C 6.528527 2.333015 2.342845 4.863910 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946991 3.786421 6.064074 4.199547 1.341379 22 C 1.711330 5.999789 10.139858 5.129214 5.858988 23 C 7.487969 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627161 11.121977 5.182229 6.599852 25 C 7.065182 5.348266 6.575773 4.016011 2.087414 26 C 4.701655 8.713960 12.424579 6.547426 7.723569 27 C 4.970653 8.055278 11.063226 4.902561 6.682786 28 C 6.075740 9.988510 13.527976 7.469162 8.741897 29 C 6.288125 9.417435 12.283778 6.072182 7.833929 30 C 6.762371 10.309692 13.468971 7.269222 8.795574 31 C 8.187135 11.699641 14.728092 8.494212 10.032640 32 H 2.769452 2.339242 6.064692 3.302164 4.100264 33 H 3.272997 3.889419 7.435484 2.587782 2.072561 34 H 3.395221 2.302453 6.348841 3.352500 2.058586 35 H 4.378016 4.953639 6.936592 2.522883 5.184638 36 H 4.785771 3.911480 5.444618 3.097261 5.164600 37 H 3.825243 4.606209 7.062940 3.842025 5.932258 38 H 5.199048 4.597064 6.386039 0.976439 2.440789 39 H 6.456634 4.490666 4.496179 2.321715 3.855015 40 H 6.931658 2.570471 2.607492 5.836679 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450069 42 H 5.850908 3.408413 6.088299 4.873189 2.131038 43 H 2.446998 6.809601 11.099114 6.173009 6.681563 44 H 8.000529 6.350295 7.067631 4.610712 3.128576 45 H 4.433104 8.685788 12.660777 7.042566 7.965577 46 H 4.898829 7.437315 10.140942 3.976959 6.031772 47 H 6.776344 10.845241 14.520874 8.507253 9.645834 48 H 7.111680 9.897036 12.404843 6.229643 8.143612 6 7 8 9 10 6 N 0.000000 7 N 5.083133 0.000000 8 N 6.952937 2.253224 0.000000 9 N 7.606587 10.681250 12.678803 0.000000 10 C 3.224168 2.970455 4.485743 10.370029 0.000000 11 C 2.492986 4.448788 5.927499 10.041521 1.560074 12 C 3.572223 2.424718 3.605066 10.414128 1.545752 13 C 4.664690 3.411212 4.380824 11.812128 1.533402 14 C 3.019109 5.375732 7.006758 10.087153 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515477 4.292293 4.646100 12.912485 2.575000 17 C 5.490907 3.698250 4.703213 12.204541 2.546233 18 C 1.376119 5.980594 7.747647 6.861637 4.431533 19 C 6.845332 5.212911 5.189188 14.208945 3.864437 20 C 6.825960 4.722363 5.238301 13.557959 3.841314 21 C 6.045939 2.196891 1.322757 12.266091 3.592383 22 C 2.313537 6.461600 7.933198 7.770892 4.805644 23 C 7.387939 5.367775 5.444549 14.479841 4.329657 24 C 2.451807 6.695902 8.596743 5.392259 5.540075 25 C 6.392525 1.322913 1.352326 11.723771 4.116078 26 C 3.740692 7.870467 9.662105 4.830556 6.826805 27 C 2.826850 6.505950 8.586380 4.832317 5.600754 28 C 4.874536 8.729438 10.589116 3.508878 7.925206 29 C 4.211454 7.517005 9.613753 3.510406 6.892683 30 C 5.067721 8.575633 10.571295 2.591161 7.958745 31 C 6.462399 9.707530 11.709306 1.162439 9.276185 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954642 2.728085 4.164349 9.436907 2.158644 34 H 4.049779 3.300329 3.916926 11.093577 2.193285 35 H 2.785946 5.282413 7.155232 9.300058 2.825146 36 H 4.056502 5.498392 6.956222 11.049923 2.763662 37 H 3.254026 6.380947 7.966989 10.131374 3.498595 38 H 3.777753 1.925353 4.054118 9.700617 1.932045 39 H 5.262238 3.551823 4.948273 11.501525 2.706502 40 H 7.577883 6.046854 5.739963 15.048887 4.727424 41 H 7.568125 5.301549 5.829053 13.968112 4.711478 42 H 6.396371 3.225999 2.151504 12.873555 4.000541 43 H 3.357286 7.318649 8.674083 7.742365 5.824545 44 H 7.097005 2.102349 2.148838 11.886307 4.950528 45 H 4.104016 8.277765 9.912113 5.632104 7.118149 46 H 2.444923 5.767902 7.928337 5.652853 4.819281 47 H 5.841531 9.676528 11.460739 3.490059 8.904343 48 H 4.841161 7.659350 9.816026 3.492966 7.220720 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824099 4.485282 17 C 3.565948 3.638283 1.396210 3.623926 4.912812 18 C 3.671426 4.438500 5.901750 4.274158 2.218382 19 C 4.436438 4.399977 2.450151 4.842507 5.822604 20 C 4.739935 4.802973 2.440806 4.679237 6.165203 21 C 4.893587 2.531437 3.603647 6.108205 5.427310 22 C 3.911266 4.569724 6.185962 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178944 6.523633 24 C 4.935946 5.559441 7.037312 5.324594 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141741 26 C 6.165647 6.695169 8.331527 6.599631 4.727129 27 C 5.214504 5.811724 7.050162 5.366747 4.117580 28 C 7.356296 7.822891 9.434292 7.673192 5.973910 29 C 6.576290 7.078790 8.319427 6.637655 5.502615 30 C 7.537836 7.995406 9.434192 7.694615 6.303147 31 C 8.912042 9.317538 10.733013 9.000068 7.713592 32 H 1.094573 2.816028 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576367 34 H 2.760914 1.090029 2.831260 4.230335 3.115533 35 H 2.163581 4.177922 3.541199 1.090941 2.740125 36 H 2.170765 4.235768 2.696349 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776472 3.743811 39 H 3.754065 3.871602 2.129349 3.632915 4.938599 40 H 5.147720 5.083964 3.426217 5.620475 6.463345 41 H 5.623712 5.711582 3.426257 5.385129 7.023323 42 H 5.082386 2.871509 3.911012 6.383692 5.610263 43 H 4.945875 5.446549 7.187400 5.796310 3.496817 44 H 6.481442 4.456799 5.009818 7.273568 6.979413 45 H 6.352650 6.869995 8.599405 6.907754 4.857679 46 H 4.559827 5.213296 6.203689 4.604363 3.708125 47 H 8.296551 8.725018 10.418670 8.649081 6.871382 48 H 7.039588 7.512587 8.569130 6.966238 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810997 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145550 2.424299 0.000000 21 C 3.731627 4.287552 6.816620 4.489371 4.968110 22 C 6.652304 7.287901 1.372822 8.004551 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909681 7.790311 1.469619 9.260198 9.158670 25 C 4.868459 4.321522 7.245379 5.534888 5.046610 26 C 9.121536 9.147841 2.509727 10.486503 10.512989 27 C 8.108495 7.569877 2.479904 9.408997 8.940802 28 C 10.316310 10.141113 3.778348 11.673622 11.519063 29 C 9.428782 8.737538 3.759335 10.712056 10.097863 30 C 10.459651 9.962887 4.270505 11.781722 11.336340 31 C 11.804691 11.180051 5.699207 13.112175 12.543595 32 H 2.737066 3.848249 4.306414 3.965323 4.814159 33 H 4.134940 4.488026 3.615733 5.466168 5.743749 34 H 2.891696 4.127453 4.771045 4.169371 5.121765 35 H 4.557350 3.838209 4.084243 5.576603 4.990206 36 H 3.362634 2.994981 5.340599 4.143314 3.838148 37 H 4.538618 4.624577 4.295117 5.499226 5.569501 38 H 4.017312 2.902305 4.920627 5.072544 4.221581 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646620 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659543 4.779514 7.089176 4.344959 5.339370 43 H 7.570608 8.327176 2.219003 8.912164 9.579552 44 H 5.755359 4.870745 7.951389 6.316567 5.500902 45 H 9.244935 9.539861 2.743336 10.612676 10.879386 46 H 7.344945 6.609495 2.665950 8.600248 7.968664 47 H 11.248118 11.171496 4.654609 12.614356 12.548303 48 H 9.768592 8.819931 4.627223 10.996826 10.146697 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034211 8.842610 0.000000 24 C 7.809757 2.537811 9.794825 0.000000 25 C 2.087964 7.656292 5.589222 7.938344 0.000000 26 C 8.860941 3.027165 11.096147 1.402481 9.063267 27 C 7.964212 3.773352 9.752129 1.402074 7.737754 28 C 9.897127 4.409801 12.199399 2.423938 9.886051 29 C 9.100126 4.955239 10.985594 2.424430 8.681759 30 C 10.010109 5.216334 12.154660 2.801100 9.716566 31 C 11.236112 6.621422 13.424527 4.229821 10.792490 32 H 4.930144 4.212457 4.835368 5.685515 6.023397 33 H 3.204905 3.814903 6.126655 4.638938 3.869540 34 H 2.645420 4.587721 5.111642 6.034169 4.133731 35 H 6.388392 4.860809 5.730788 4.884356 6.510184 36 H 6.128441 5.779453 4.318540 6.387748 6.558242 37 H 6.990520 4.636659 5.932661 5.352268 7.578215 38 H 3.678116 5.655562 5.122436 5.609570 3.143102 39 H 4.679331 7.269673 3.373134 7.411564 4.271891 40 H 4.997364 8.505790 2.161842 9.976020 6.280265 41 H 5.756658 9.426395 2.144062 9.831605 5.516548 42 H 1.081222 6.931535 5.128252 8.198124 3.147717 43 H 7.601013 1.080640 9.813831 2.947279 8.460989 44 H 3.133524 8.476916 6.176835 8.503689 1.081383 45 H 9.019514 2.730976 11.340578 2.164020 9.448726 46 H 7.351777 4.035937 8.845533 2.145650 7.018428 47 H 10.754749 5.070998 13.190497 3.407457 10.803956 48 H 9.421969 5.897058 11.138256 3.408125 8.776294 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136428 8.072412 7.514960 8.387777 33 H 5.721126 4.944188 6.821083 6.181755 7.024303 34 H 7.062247 6.492042 8.281270 7.799343 8.611922 35 H 6.220044 4.672104 7.159064 5.857747 7.008486 36 H 7.680660 6.352824 8.737943 7.591626 8.703936 37 H 6.509325 5.543309 7.605442 6.793192 7.734003 38 H 6.934317 5.261401 7.787763 6.336974 7.532046 39 H 8.798642 7.011788 9.683943 8.086954 9.371950 40 H 11.143491 10.233286 12.379578 11.563772 12.577493 41 H 11.211144 9.483314 12.144322 10.562412 11.853847 42 H 9.180937 8.513967 10.297773 9.706029 10.541607 43 H 2.920384 4.319170 4.255578 5.319337 5.297540 44 H 9.627761 8.152959 10.338822 8.975367 10.043370 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341307 3.261745 0.000000 34 H 9.973357 2.603378 1.780094 0.000000 35 H 8.249926 3.058834 4.249789 4.735871 0.000000 36 H 9.982310 2.499366 4.712257 4.526216 1.776515 37 H 9.042512 2.476770 4.853558 4.871831 1.774490 38 H 8.699061 4.031753 2.587879 3.459652 3.476231 39 H 10.520374 4.305857 4.524070 4.585745 3.527391 40 H 13.934698 4.492635 6.144181 4.649092 6.449382 41 H 12.998072 5.792898 6.597534 6.122849 5.550081 42 H 11.814037 4.889321 3.590347 2.545345 6.820986 43 H 6.631975 5.145993 4.654055 5.368059 5.917948 44 H 11.022264 6.955345 4.763076 5.185874 7.106255 45 H 4.580463 6.837744 5.915688 7.074704 6.688152 46 H 4.597401 5.567252 4.465469 5.991523 3.809941 47 H 2.673269 8.950978 7.705385 9.117816 8.180201 48 H 2.674341 8.044101 6.678968 8.328873 6.072680 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811924 0.000000 39 H 3.143792 4.689566 2.417421 0.000000 40 H 4.950469 6.148083 6.050197 4.949954 0.000000 41 H 4.505077 6.273574 4.772282 2.500857 4.298288 42 H 6.392287 7.163626 4.507817 5.346326 4.632110 43 H 6.816166 5.599040 6.648986 8.330262 9.345324 44 H 7.241569 8.324757 3.667312 4.655989 7.096517 45 H 7.994201 6.725734 7.455410 9.302788 11.180636 46 H 5.517972 4.926165 4.358818 5.995201 9.476978 47 H 9.725456 8.521593 8.815292 10.740899 13.282379 48 H 7.835165 7.203309 6.429928 8.063322 11.906439 41 42 43 44 45 41 H 0.000000 42 H 6.217331 0.000000 43 H 10.471577 7.594979 0.000000 44 H 5.780934 4.164694 9.283714 0.000000 45 H 11.649247 9.216772 2.258561 10.095828 0.000000 46 H 8.464611 7.965501 4.788846 7.408644 4.295500 47 H 13.195291 11.108129 4.705748 11.263768 2.454264 48 H 10.506718 10.117303 6.341166 8.950935 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321688207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3448 3150. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2328 1774. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000500 -0.000002311 -0.000001571 2 9 0.000000340 -0.000001759 -0.000000281 3 9 -0.000000173 0.000000982 0.000000245 4 8 -0.000000198 0.000001046 0.000000476 5 7 -0.000000024 -0.000000731 0.000002308 6 7 0.000000051 -0.000000187 -0.000001135 7 7 -0.000000127 0.000000274 0.000002846 8 7 -0.000000073 -0.000000865 0.000004126 9 7 -0.000000314 0.000001844 -0.000000479 10 6 -0.000000027 0.000000055 0.000000136 11 6 0.000000105 -0.000000323 -0.000001223 12 6 0.000000166 -0.000001016 0.000001060 13 6 -0.000000053 0.000000277 0.000000184 14 6 -0.000000046 0.000000805 -0.000002081 15 6 0.000000207 -0.000000766 -0.000001262 16 6 0.000000079 -0.000000590 -0.000000161 17 6 -0.000000271 0.000001440 0.000000449 18 6 0.000000222 -0.000000872 -0.000001252 19 6 0.000000087 -0.000000407 -0.000000048 20 6 -0.000000344 0.000001692 0.000000455 21 6 0.000000103 -0.000001376 0.000002977 22 6 0.000000432 -0.000002062 -0.000001461 23 6 -0.000000162 0.000000752 0.000000260 24 6 0.000000133 -0.000000297 -0.000001059 25 6 -0.000000199 0.000000179 0.000003876 26 6 0.000000240 -0.000000928 -0.000001289 27 6 -0.000000142 0.000000907 -0.000000742 28 6 0.000000119 -0.000000372 -0.000001168 29 6 -0.000000200 0.000001461 -0.000000549 30 6 -0.000000082 0.000000827 -0.000000778 31 6 -0.000000280 0.000001391 -0.000000601 32 1 0.000000262 -0.000001010 -0.000001485 33 1 0.000000145 -0.000001086 0.000001079 34 1 0.000000306 -0.000001845 0.000000739 35 1 -0.000000202 0.000001506 -0.000001795 36 1 -0.000000104 0.000001150 -0.000002043 37 1 0.000000040 0.000000525 -0.000003011 38 1 -0.000000284 0.000001156 0.000001361 39 1 -0.000000417 0.000002158 0.000000597 40 1 0.000000222 -0.000001131 -0.000000235 41 1 -0.000000507 0.000002596 0.000000649 42 1 0.000000297 -0.000002228 0.000002673 43 1 0.000000589 -0.000002792 -0.000001646 44 1 -0.000000374 0.000000894 0.000004592 45 1 0.000000413 -0.000001866 -0.000001614 46 1 -0.000000235 0.000001397 -0.000000539 47 1 0.000000219 -0.000000887 -0.000001320 48 1 -0.000000438 0.000002396 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004592 RMS 0.000001252 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 0.000000020 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= 7.64D-11 DEPred=-3.21D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-8.79600009D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71730 0.28270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 -0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 -0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 0.00000 -0.00000 2.64965 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 -0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 -0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 -0.00000 0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 0.00000 1.90768 A14 1.92523 0.00000 -0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 0.00000 1.85559 A18 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 -0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 -0.00000 0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 -0.00000 0.00000 0.00000 1.89467 A25 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 -0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 -0.00000 0.00000 0.00000 2.10566 A29 2.02976 -0.00000 -0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 -0.00000 0.00000 1.92059 A33 1.90007 -0.00000 -0.00000 0.00000 0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 0.00000 -0.00000 0.00000 -0.00000 1.89180 A36 1.98246 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0.00000 1.92752 A55 2.14395 -0.00000 -0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 -0.00000 0.00000 -0.00000 0.00000 2.21168 A57 1.92226 -0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 0.00000 -0.00000 0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 0.00000 2.12863 A63 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 -0.00000 0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 -0.00000 0.00000 0.00000 2.00282 A67 2.12280 0.00000 0.00000 -0.00000 0.00000 2.12281 A68 2.15755 -0.00000 -0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 0.00000 2.10086 A71 2.07294 0.00000 -0.00000 0.00000 -0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 0.00000 2.10944 A73 2.07260 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.034431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709260 2.571364 2 9 0 -3.564335 -1.101389 1.742717 3 9 0 -7.000652 -1.092419 -1.427753 4 8 0 -0.861640 0.273344 -1.259780 5 7 0 -2.120106 2.033935 0.719878 6 7 0 1.546557 -1.026232 0.237132 7 7 0 -1.816567 2.732722 -0.393774 8 7 0 -3.499038 3.732975 0.722381 9 7 0 8.638081 0.955668 -1.671408 10 6 0 -1.551099 -0.214859 -0.139022 11 6 0 -0.886721 -1.567961 0.262908 12 6 0 -1.421559 0.801591 1.018302 13 6 0 -3.028170 -0.455070 -0.473508 14 6 0 -0.802798 -2.519041 -0.932070 15 6 0 0.476095 -1.389252 0.874508 16 6 0 -3.962144 -0.883089 0.470035 17 6 0 -3.505823 -0.255409 -1.770191 18 6 0 2.646861 -0.972227 1.061826 19 6 0 -5.298107 -1.104230 0.181634 20 6 0 -4.838130 -0.464445 -2.111033 21 6 0 -3.125356 2.640813 1.368314 22 6 0 2.399014 -1.310556 2.369016 23 6 0 -5.713729 -0.885734 -1.123076 24 6 0 3.941210 -0.567679 0.495450 25 6 0 -2.673276 3.739748 -0.348533 26 6 0 5.121316 -0.598874 1.252635 27 6 0 4.005421 -0.137052 -0.837310 28 6 0 6.329456 -0.207856 0.701078 29 6 0 5.208906 0.255607 -1.400074 30 6 0 6.380269 0.223320 -0.632146 31 6 0 7.625039 0.627034 -1.205566 32 1 0 -1.531937 -2.012258 1.027361 33 1 0 -0.362463 1.029549 1.164181 34 1 0 -1.834809 0.404880 1.945668 35 1 0 -0.143711 -2.105437 -1.696719 36 1 0 -1.792606 -2.678737 -1.367359 37 1 0 -0.405878 -3.486449 -0.613719 38 1 0 -1.052409 1.228940 -1.322048 39 1 0 -2.797164 0.066049 -2.525142 40 1 0 -5.986650 -1.434916 0.949959 41 1 0 -5.197078 -0.306501 -3.121716 42 1 0 -3.540240 2.262340 2.292256 43 1 0 3.081812 -1.342826 3.205992 44 1 0 -2.693214 4.502184 -1.115137 45 1 0 5.103087 -0.937941 2.283166 46 1 0 3.093027 -0.114485 -1.422627 47 1 0 7.237081 -0.236594 1.294435 48 1 0 5.248651 0.588898 -2.431707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603966 4.267252 6.291343 0.000000 5 N 5.065621 3.600313 6.181111 2.932995 0.000000 6 N 2.560129 5.328570 8.708100 3.119144 4.800217 7 N 5.924167 4.724373 6.524995 2.776759 1.349319 8 N 7.146086 4.941298 6.337886 4.780572 2.188195 9 N 9.347201 12.836927 15.774156 9.533085 11.073369 10 C 3.855030 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663271 2.955943 6.379399 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417160 2.905838 14 C 3.915617 4.097598 6.379212 2.812165 5.019345 15 C 1.747908 4.142672 7.828810 3.018104 4.299114 16 C 5.222581 1.351158 3.588586 3.733996 3.458982 17 C 6.249027 3.613811 3.609941 2.744413 3.655373 18 C 2.535927 6.249740 9.964284 4.387583 5.646053 19 C 6.528529 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946979 3.786418 6.064069 4.199547 1.341379 22 C 1.711330 5.999794 10.139860 5.129207 5.858986 23 C 7.487970 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627170 11.121978 5.182231 6.599872 25 C 7.065169 5.348263 6.575769 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547424 7.723581 27 C 4.970654 8.055290 11.063228 4.902570 6.682822 28 C 6.075740 9.988519 13.527977 7.469163 8.741915 29 C 6.288125 9.417448 12.283780 6.072193 7.833968 30 C 6.762372 10.309703 13.468972 7.269228 8.795605 31 C 8.187135 11.699654 14.728093 8.494219 10.032674 32 H 2.769453 2.339243 6.064695 3.302164 4.100264 33 H 3.272983 3.889419 7.435484 2.587781 2.072561 34 H 3.395211 2.302454 6.348843 3.352500 2.058586 35 H 4.378022 4.953635 6.936583 2.522883 5.184639 36 H 4.785776 3.911474 5.444612 3.097266 5.164600 37 H 3.825254 4.606208 7.062937 3.842025 5.932259 38 H 5.199038 4.597063 6.386037 0.976439 2.440790 39 H 6.456630 4.490666 4.496179 2.321715 3.855014 40 H 6.931661 2.570470 2.607492 5.836679 5.199618 41 H 8.349397 5.192342 2.596162 4.753846 5.450068 42 H 5.850897 3.408409 6.088294 4.873188 2.131038 43 H 2.446997 6.809606 11.099116 6.173001 6.681559 44 H 8.000516 6.350293 7.067625 4.610713 3.128576 45 H 4.433104 8.685793 12.660778 7.042560 7.965578 46 H 4.898829 7.437328 10.140944 3.976975 6.031815 47 H 6.776344 10.845249 14.520875 8.507253 9.645848 48 H 7.111680 9.897050 12.404845 6.229658 8.143660 6 7 8 9 10 6 N 0.000000 7 N 5.083147 0.000000 8 N 6.952953 2.253224 0.000000 9 N 7.606587 10.681289 12.678853 0.000000 10 C 3.224173 2.970456 4.485741 10.370040 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572237 2.424718 3.605066 10.414155 1.545752 13 C 4.664693 3.411211 4.380821 11.812136 1.533402 14 C 3.019103 5.375733 7.006756 10.087142 2.549144 15 C 1.297660 4.884210 6.485525 8.865571 2.552638 16 C 5.515481 4.292291 4.646095 12.912494 2.575000 17 C 5.490907 3.698248 4.703208 12.204544 2.546233 18 C 1.376119 5.980603 7.747659 6.861637 4.431536 19 C 6.845334 5.212910 5.189182 14.208951 3.864437 20 C 6.825959 4.722362 5.238295 13.557959 3.841314 21 C 6.045954 2.196891 1.322757 12.266135 3.592382 22 C 2.313537 6.461596 7.933198 7.770892 4.805642 23 C 7.387940 5.367773 5.444543 14.479844 4.329656 24 C 2.451807 6.695921 8.596767 5.392259 5.540080 25 C 6.392539 1.322913 1.352326 11.723818 4.116077 26 C 3.740693 7.870477 9.662122 4.830556 6.826807 27 C 2.826850 6.505987 8.586423 4.832317 5.600766 28 C 4.874537 8.729455 10.589141 3.508878 7.925211 29 C 4.211454 7.517047 9.613802 3.510406 6.892695 30 C 5.067721 8.575665 10.571335 2.591161 7.958754 31 C 6.462399 9.707566 11.709352 1.162439 9.276195 32 H 3.327738 4.961398 6.080312 10.932575 2.142769 33 H 2.954659 2.728084 4.164349 9.436939 2.158644 34 H 4.049792 3.300329 3.916926 11.093603 2.193285 35 H 2.785942 5.282414 7.155230 9.300048 2.825145 36 H 4.056498 5.498394 6.956218 11.049913 2.763663 37 H 3.254016 6.380949 7.966987 10.131352 3.498595 38 H 3.777760 1.925355 4.054118 9.700636 1.932045 39 H 5.262238 3.551822 4.948270 11.501527 2.706502 40 H 7.577886 6.046853 5.739957 15.048894 4.727424 41 H 7.568123 5.301547 5.829047 13.968110 4.711478 42 H 6.396386 3.225999 2.151504 12.873598 4.000539 43 H 3.357286 7.318642 8.674080 7.742366 5.824542 44 H 7.097019 2.102349 2.148838 11.886357 4.950528 45 H 4.104017 8.277764 9.912117 5.632104 7.118148 46 H 2.444923 5.767949 7.928388 5.652853 4.819297 47 H 5.841531 9.676540 11.460759 3.490059 8.904346 48 H 4.841161 7.659403 9.816086 3.492967 7.220736 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394913 3.824096 4.485284 17 C 3.565948 3.638283 1.396210 3.623924 4.912811 18 C 3.671426 4.438509 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842503 5.822605 20 C 4.739935 4.802972 2.440806 4.679233 6.165202 21 C 4.893587 2.531437 3.603643 6.108203 5.427312 22 C 3.911266 4.569723 6.185961 4.754914 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935945 5.559457 7.037316 5.324588 3.581297 25 C 5.633597 3.473874 4.211658 6.558326 6.141743 26 C 6.165647 6.695179 8.331529 6.599629 4.727129 27 C 5.214503 5.811752 7.050170 5.366734 4.117580 28 C 7.356296 7.822905 9.434296 7.673187 5.973911 29 C 6.576289 7.078820 8.319435 6.637641 5.502615 30 C 7.537835 7.995430 9.434199 7.694606 6.303147 31 C 8.912041 9.317563 10.733020 9.000057 7.713592 32 H 1.094573 2.816027 2.629858 2.151243 2.108007 33 H 2.798964 1.093128 3.462963 4.144955 2.576371 34 H 2.760915 1.090029 2.831261 4.230336 3.115537 35 H 2.163581 4.177924 3.541194 1.090941 2.740126 36 H 2.170765 4.235769 2.696346 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731215 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938597 40 H 5.147719 5.083964 3.426217 5.620470 6.463347 41 H 5.623712 5.711581 3.426257 5.385126 7.023322 42 H 5.082384 2.871508 3.911008 6.383689 5.610266 43 H 4.945876 5.446546 7.187399 5.796313 3.496817 44 H 6.481442 4.456799 5.009815 7.273568 6.979415 45 H 6.352651 6.869997 8.599404 6.907757 4.857680 46 H 4.559826 5.213330 6.203699 4.604345 3.708125 47 H 8.296551 8.725029 10.418672 8.649078 6.871382 48 H 7.039587 7.512622 8.569140 6.966220 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810996 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731623 4.287548 6.816633 4.489366 4.968106 22 C 6.652307 7.287899 1.372822 8.004554 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909686 7.790311 1.469619 9.260203 9.158669 25 C 4.868455 4.321519 7.245390 5.534884 5.046606 26 C 9.121540 9.147840 2.509727 10.486506 10.512987 27 C 8.108504 7.569879 2.479904 9.409003 8.940803 28 C 10.316316 10.141112 3.778348 11.673626 11.519062 29 C 9.428791 8.737541 3.759335 10.712062 10.097864 30 C 10.459659 9.962889 4.270505 11.781728 11.336340 31 C 11.804699 11.180054 5.699207 13.112182 12.543595 32 H 2.737068 3.848252 4.306414 3.965326 4.814162 33 H 4.134940 4.488025 3.615745 5.466169 5.743748 34 H 2.891697 4.127454 4.771055 4.169372 5.121766 35 H 4.557345 3.838203 4.084241 5.576596 4.990199 36 H 3.362628 2.994980 5.340597 4.143307 3.838145 37 H 4.538616 4.624576 4.295110 5.499224 5.569499 38 H 4.017311 2.902303 4.920629 5.072543 4.221579 39 H 3.350989 1.084197 6.601648 3.866640 2.149058 40 H 2.152548 3.865870 8.646624 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659538 4.779511 7.089190 4.344953 5.339366 43 H 7.570610 8.327173 2.219003 8.912167 9.579551 44 H 5.755356 4.870741 7.951399 6.316563 5.500897 45 H 9.244938 9.539858 2.743337 10.612678 10.879384 46 H 7.344955 6.609500 2.665950 8.600255 7.968666 47 H 11.248122 11.171495 4.654609 12.614360 12.548301 48 H 9.768603 8.819936 4.627223 10.996833 10.146699 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034207 8.842611 0.000000 24 C 7.809780 2.537811 9.794826 0.000000 25 C 2.087964 7.656289 5.589218 7.938366 0.000000 26 C 8.860957 3.027165 11.096148 1.402481 9.063280 27 C 7.964251 3.773352 9.752132 1.402074 7.737795 28 C 9.897151 4.409801 12.199400 2.423938 9.886074 29 C 9.100170 4.955240 10.985597 2.424430 8.681807 30 C 10.010146 5.216335 12.154662 2.801100 9.716603 31 C 11.236153 6.621422 13.424530 4.229821 10.792534 32 H 4.930142 4.212457 4.835371 5.685514 6.023396 33 H 3.204906 3.814901 6.126655 4.638958 3.869540 34 H 2.645420 4.587723 5.111643 6.034186 4.133730 35 H 6.388390 4.860812 5.730780 4.884351 6.510184 36 H 6.128437 5.779454 4.318534 6.387743 6.558242 37 H 6.990519 4.636662 5.932659 5.352256 7.578214 38 H 3.678116 5.655556 5.122435 5.609578 3.143103 39 H 4.679328 7.269668 3.373134 7.411563 4.271889 40 H 4.997359 8.505795 2.161842 9.976025 6.280261 41 H 5.756654 9.426392 2.144062 9.831603 5.516544 42 H 1.081221 6.931538 5.128247 8.198147 3.147717 43 H 7.601011 1.080640 9.813832 2.947279 8.460983 44 H 3.133524 8.476913 6.176831 8.503710 1.081383 45 H 9.019518 2.730975 11.340578 2.164020 9.448726 46 H 7.351823 4.035938 8.845536 2.145650 7.018479 47 H 10.754768 5.070998 13.190498 3.407457 10.803973 48 H 9.422022 5.897059 11.138259 3.408126 8.776354 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136427 8.072412 7.514959 8.387776 33 H 5.721138 4.944223 6.821101 6.181791 7.024331 34 H 7.062259 6.492068 8.281285 7.799371 8.611945 35 H 6.220043 4.672090 7.159060 5.857733 7.008477 36 H 7.680658 6.352813 8.737939 7.591614 8.703928 37 H 6.509319 5.543286 7.605431 6.793168 7.733984 38 H 6.934319 5.261421 7.787770 6.336997 7.532061 39 H 8.798639 7.011790 9.683941 8.086956 9.371950 40 H 11.143495 10.233293 12.379584 11.563779 12.577500 41 H 11.211141 9.483313 12.144319 10.562411 11.853845 42 H 9.180954 8.514005 10.297797 9.706072 10.541643 43 H 2.920384 4.319171 4.255578 5.319338 5.297540 44 H 9.627774 8.153001 10.338845 8.975417 10.043409 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341337 3.261744 0.000000 34 H 9.973382 2.603377 1.780094 0.000000 35 H 8.249916 3.058834 4.249793 4.735873 0.000000 36 H 9.982301 2.499365 4.712259 4.526215 1.776515 37 H 9.042491 2.476771 4.853560 4.871832 1.774489 38 H 8.699078 4.031753 2.587879 3.459652 3.476231 39 H 10.520375 4.305860 4.524069 4.585746 3.527385 40 H 13.934705 4.492636 6.144181 4.649093 6.449375 41 H 12.998069 5.792901 6.597534 6.122850 5.550072 42 H 11.814078 4.889318 3.590348 2.545344 6.820983 43 H 6.631975 5.145994 4.654050 5.368059 5.917952 44 H 11.022310 6.955344 4.763076 5.185874 7.106255 45 H 4.580463 6.837745 5.915689 7.074707 6.688156 46 H 4.597401 5.567250 4.465512 5.991554 3.809920 47 H 2.673269 8.950977 7.705398 9.117828 8.180200 48 H 2.674341 8.044099 6.679011 8.328906 6.072661 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143795 4.689566 2.417419 0.000000 40 H 4.950461 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772281 2.500857 4.298288 42 H 6.392281 7.163623 4.507817 5.346323 4.632104 43 H 6.816168 5.599044 6.648978 8.330257 9.345329 44 H 7.241570 8.324757 3.667313 4.655987 7.096513 45 H 7.994203 6.725737 7.455406 9.302784 11.180639 46 H 5.517957 4.926135 4.358847 5.995205 9.476985 47 H 9.725454 8.521586 8.815295 10.740896 13.282384 48 H 7.835149 7.203278 6.429957 8.063326 11.906447 41 42 43 44 45 41 H 0.000000 42 H 6.217326 0.000000 43 H 10.471575 7.594980 0.000000 44 H 5.780930 4.164694 9.283708 0.000000 45 H 11.649244 9.216778 2.258560 10.095828 0.000000 46 H 8.464610 7.965544 4.788847 7.408696 4.295500 47 H 13.195287 11.108150 4.705747 11.263784 2.454263 48 H 10.506717 10.117354 6.341167 8.950999 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758246 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317766882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3448 3150. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3080 375. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000458 -0.000002330 -0.000001649 2 9 0.000000338 -0.000001736 -0.000000341 3 9 -0.000000170 0.000000989 0.000000272 4 8 -0.000000233 0.000001084 0.000000434 5 7 -0.000000009 -0.000000794 0.000002292 6 7 0.000000181 -0.000000075 -0.000001121 7 7 -0.000000144 0.000000280 0.000002786 8 7 -0.000000035 -0.000000790 0.000004056 9 7 -0.000000305 0.000001873 -0.000000483 10 6 0.000000043 0.000000040 0.000000142 11 6 0.000000073 -0.000000229 -0.000001154 12 6 0.000000135 -0.000000969 0.000001055 13 6 -0.000000070 0.000000304 0.000000089 14 6 -0.000000017 0.000000754 -0.000002096 15 6 0.000000194 -0.000000865 -0.000001188 16 6 0.000000050 -0.000000649 -0.000000001 17 6 -0.000000291 0.000001435 0.000000433 18 6 0.000000138 -0.000000920 -0.000001314 19 6 0.000000142 -0.000000395 0.000000023 20 6 -0.000000344 0.000001684 0.000000485 21 6 0.000000146 -0.000001414 0.000003034 22 6 0.000000497 -0.000002045 -0.000001469 23 6 -0.000000181 0.000000774 0.000000107 24 6 0.000000122 -0.000000281 -0.000001093 25 6 -0.000000232 0.000000174 0.000003912 26 6 0.000000184 -0.000000976 -0.000001292 27 6 -0.000000177 0.000000905 -0.000000670 28 6 0.000000137 -0.000000434 -0.000000997 29 6 -0.000000368 0.000001476 -0.000000609 30 6 -0.000000163 0.000000822 -0.000000768 31 6 -0.000000074 0.000001426 -0.000000684 32 1 0.000000239 -0.000000991 -0.000001491 33 1 0.000000139 -0.000001090 0.000001081 34 1 0.000000308 -0.000001880 0.000000731 35 1 -0.000000195 0.000001521 -0.000001795 36 1 -0.000000115 0.000001157 -0.000002046 37 1 0.000000032 0.000000525 -0.000002994 38 1 -0.000000264 0.000001122 0.000001396 39 1 -0.000000412 0.000002141 0.000000618 40 1 0.000000195 -0.000001129 -0.000000239 41 1 -0.000000507 0.000002588 0.000000664 42 1 0.000000277 -0.000002240 0.000002716 43 1 0.000000583 -0.000002786 -0.000001650 44 1 -0.000000359 0.000000873 0.000004589 45 1 0.000000423 -0.000001878 -0.000001645 46 1 -0.000000213 0.000001407 -0.000000518 47 1 0.000000259 -0.000000888 -0.000001341 48 1 -0.000000413 0.000002428 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004589 RMS 0.000001254 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 0.000000029 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -1.20D-10 DEPred=-5.03D-12 R= 2.38D+01 Trust test= 2.38D+01 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.73411948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 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-0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 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 0.000055 0.000004 NO Predicted change in Energy=-1.675125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709312 2.571359 2 9 0 -3.564328 -1.101362 1.742732 3 9 0 -7.000667 -1.092403 -1.427714 4 8 0 -0.861641 0.273304 -1.259805 5 7 0 -2.120072 2.033935 0.719841 6 7 0 1.546547 -1.026239 0.237136 7 7 0 -1.816533 2.732702 -0.393824 8 7 0 -3.498971 3.733001 0.722341 9 7 0 8.638050 0.955763 -1.671374 10 6 0 -1.551096 -0.214877 -0.139035 11 6 0 -0.886730 -1.567980 0.262912 12 6 0 -1.421538 0.801586 1.018276 13 6 0 -3.028172 -0.455079 -0.473507 14 6 0 -0.802815 -2.519076 -0.932055 15 6 0 0.476088 -1.389276 0.874510 16 6 0 -3.962144 -0.883076 0.470049 17 6 0 -3.505833 -0.255432 -1.770189 18 6 0 2.646853 -0.972247 1.061827 19 6 0 -5.298111 -1.104208 0.181660 20 6 0 -4.838144 -0.464460 -2.111019 21 6 0 -3.125301 2.640840 1.368283 22 6 0 2.399011 -1.310600 2.369012 23 6 0 -5.713740 -0.885727 -1.123050 24 6 0 3.941197 -0.567678 0.495456 25 6 0 -2.673223 3.739744 -0.348584 26 6 0 5.121315 -0.598938 1.252621 27 6 0 4.005392 -0.136965 -0.837277 28 6 0 6.329451 -0.207895 0.701071 29 6 0 5.208871 0.255718 -1.400034 30 6 0 6.380247 0.223369 -0.632126 31 6 0 7.625012 0.627108 -1.205539 32 1 0 -1.531950 -2.012261 1.027370 33 1 0 -0.362438 1.029532 1.164148 34 1 0 -1.834789 0.404890 1.945648 35 1 0 -0.143719 -2.105490 -1.696706 36 1 0 -1.792623 -2.678763 -1.367346 37 1 0 -0.405910 -3.486485 -0.613690 38 1 0 -1.052400 1.228901 -1.322083 39 1 0 -2.797175 0.066008 -2.525149 40 1 0 -5.986653 -1.434877 0.949994 41 1 0 -5.197098 -0.306528 -3.121702 42 1 0 -3.540181 2.262387 2.292235 43 1 0 3.081813 -1.342878 3.205986 44 1 0 -2.693157 4.502170 -1.115199 45 1 0 5.103099 -0.938077 2.283128 46 1 0 3.092989 -0.114351 -1.422577 47 1 0 7.237086 -0.236683 1.294410 48 1 0 5.248604 0.589077 -2.431646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740790 4.675493 0.000000 4 O 4.603987 4.267253 6.291343 0.000000 5 N 5.065651 3.600315 6.181116 2.932996 0.000000 6 N 2.560129 5.328555 8.708098 3.119136 4.800183 7 N 5.924199 4.724374 6.524999 2.776757 1.349319 8 N 7.146115 4.941309 6.337913 4.780577 2.188195 9 N 9.347199 12.836896 15.774151 9.533062 11.073281 10 C 3.855046 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094694 6.361181 2.389481 3.834541 12 C 3.663299 2.955942 6.379400 2.404624 1.447652 13 C 5.009707 2.369991 4.134902 2.417160 2.905842 14 C 3.915601 4.097603 6.379220 2.812163 5.019345 15 C 1.747907 4.142664 7.828809 3.018110 4.299109 16 C 5.222582 1.351158 3.588585 3.733996 3.458986 17 C 6.249035 3.613811 3.609941 2.744413 3.655378 18 C 2.535926 6.249725 9.964281 4.387585 5.646029 19 C 6.528527 2.333015 2.342845 4.863911 4.498613 20 C 7.393885 4.108485 2.353237 4.132970 4.652275 21 C 5.947006 3.786428 6.064089 4.199551 1.341379 22 C 1.711330 5.999785 10.139857 5.129222 5.858992 23 C 7.487970 3.588757 1.338550 4.990483 4.983485 24 C 3.976784 7.627150 11.121975 5.182224 6.599827 25 C 7.065199 5.348269 6.575785 4.016013 2.087413 26 C 4.701655 8.713956 12.424579 6.547431 7.723571 27 C 4.970652 8.055257 11.063219 4.902536 6.682718 28 C 6.075740 9.988503 13.527976 7.469163 8.741887 29 C 6.288123 9.417413 12.283771 6.072157 7.833858 30 C 6.762370 10.309676 13.468967 7.269210 8.795531 31 C 8.187134 11.699625 14.728088 8.494198 10.032592 32 H 2.769450 2.339238 6.064688 3.302164 4.100263 33 H 3.273016 3.889417 7.435485 2.587784 2.072561 34 H 3.395237 2.302450 6.348839 3.352500 2.058586 35 H 4.378005 4.953642 6.936602 2.522886 5.184641 36 H 4.785764 3.911485 5.444622 3.097255 5.164600 37 H 3.825227 4.606206 7.062938 3.842026 5.932258 38 H 5.199063 4.597064 6.386039 0.976439 2.440790 39 H 6.456640 4.490666 4.496179 2.321715 3.855018 40 H 6.931657 2.570471 2.607491 5.836680 5.199622 41 H 8.349401 5.192342 2.596162 4.753846 5.450074 42 H 5.850921 3.408423 6.088317 4.873193 2.131038 43 H 2.446998 6.809598 11.099113 6.173018 6.681570 44 H 8.000546 6.350298 7.067642 4.610713 3.128575 45 H 4.433103 8.685791 12.660779 7.042580 7.965608 46 H 4.898827 7.437286 10.140932 3.976917 6.031673 47 H 6.776345 10.845238 14.520876 8.507260 9.645840 48 H 7.111678 9.897008 12.404834 6.229608 8.143516 6 7 8 9 10 6 N 0.000000 7 N 5.083115 0.000000 8 N 6.952916 2.253224 0.000000 9 N 7.606587 10.681196 12.678731 0.000000 10 C 3.224159 2.970454 4.485747 10.370013 0.000000 11 C 2.492987 4.448787 5.927502 10.041523 1.560074 12 C 3.572205 2.424718 3.605066 10.414091 1.545752 13 C 4.664685 3.411212 4.380835 11.812117 1.533402 14 C 3.019117 5.375731 7.006764 10.087172 2.549144 15 C 1.297660 4.884208 6.485520 8.865571 2.552638 16 C 5.515471 4.292293 4.646111 12.912472 2.575001 17 C 5.490905 3.698252 4.703228 12.204534 2.546234 18 C 1.376119 5.980583 7.747629 6.861637 4.431529 19 C 6.845327 5.212912 5.189204 14.208934 3.864438 20 C 6.825958 4.722366 5.238320 13.557955 3.841315 21 C 6.045918 2.196891 1.322757 12.266027 3.592388 22 C 2.313537 6.461608 7.933199 7.770890 4.805649 23 C 7.387937 5.367776 5.444568 14.479835 4.329657 24 C 2.451807 6.695878 8.596710 5.392259 5.540066 25 C 6.392505 1.322913 1.352326 11.723704 4.116079 26 C 3.740691 7.870473 9.662103 4.830555 6.826806 27 C 2.826852 6.505878 8.586297 4.832318 5.600729 28 C 4.874535 8.729431 10.589098 3.508878 7.925203 29 C 4.211456 7.516928 9.613661 3.510407 6.892658 30 C 5.067721 8.575590 10.571236 2.591161 7.958731 31 C 6.462399 9.707480 11.709239 1.162439 9.276169 32 H 3.327740 4.961396 6.080316 10.932579 2.142768 33 H 2.954618 2.728087 4.164346 9.436865 2.158644 34 H 4.049762 3.300329 3.916926 11.093542 2.193284 35 H 2.785951 5.282415 7.155241 9.300074 2.825149 36 H 4.056507 5.498388 6.956229 11.049939 2.763660 37 H 3.254044 6.380947 7.966993 10.131410 3.498595 38 H 3.777743 1.925352 4.054121 9.700589 1.932044 39 H 5.262237 3.551825 4.948287 11.501520 2.706501 40 H 7.577879 6.046855 5.739978 15.048876 4.727425 41 H 7.568125 5.301552 5.829073 13.968112 4.711479 42 H 6.396350 3.225999 2.151504 12.873491 4.000546 43 H 3.357286 7.318659 8.674085 7.742362 5.824551 44 H 7.096986 2.102348 2.148839 11.886235 4.950529 45 H 4.104012 8.277801 9.912146 5.632104 7.118160 46 H 2.444927 5.767794 7.928223 5.652854 4.819243 47 H 5.841529 9.676538 11.460741 3.490058 8.904346 48 H 4.841164 7.659243 9.815903 3.492967 7.220687 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900436 3.069619 0.000000 15 C 1.504414 2.901987 3.869071 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824102 4.485280 17 C 3.565947 3.638284 1.396210 3.623928 4.912813 18 C 3.671426 4.438488 5.901747 4.274161 2.218382 19 C 4.436437 4.399977 2.450150 4.842510 5.822601 20 C 4.739934 4.802974 2.440806 4.679240 6.165203 21 C 4.893589 2.531437 3.603657 6.108210 5.427306 22 C 3.911266 4.569728 6.185964 4.754908 2.436670 23 C 5.068174 5.084811 2.796362 5.178947 6.523632 24 C 4.935946 5.559420 7.037306 5.324603 3.581296 25 C 5.633597 3.473873 4.211667 6.558330 6.141739 26 C 6.165645 6.695171 8.331528 6.599625 4.727128 27 C 5.214506 5.811671 7.050145 5.366776 4.117582 28 C 7.356295 7.822883 9.434291 7.673192 5.973910 29 C 6.576292 7.078737 8.319409 6.637684 5.502616 30 C 7.537836 7.995374 9.434182 7.694630 6.303147 31 C 8.912042 9.317502 10.733002 9.000085 7.713592 32 H 1.094573 2.816026 2.629853 2.151243 2.108007 33 H 2.798959 1.093128 3.462964 4.144950 2.576363 34 H 2.760911 1.090029 2.831258 4.230333 3.115529 35 H 2.163581 4.177922 3.541206 1.090941 2.740123 36 H 2.170765 4.235767 2.696349 1.093023 3.440312 37 H 2.163395 4.699187 4.010652 1.093055 2.718629 38 H 3.219036 2.407517 2.731217 3.776472 3.743814 39 H 3.754064 3.871603 2.129348 3.632916 4.938601 40 H 5.147719 5.083965 3.426218 5.620478 6.463343 41 H 5.623712 5.711583 3.426258 5.385131 7.023325 42 H 5.082388 2.871508 3.911023 6.383698 5.610259 43 H 4.945876 5.446555 7.187403 5.796305 3.496817 44 H 6.481442 4.456799 5.009823 7.273571 6.979412 45 H 6.352645 6.870019 8.599412 6.907733 4.857675 46 H 4.559832 5.213219 6.203663 4.604410 3.708127 47 H 8.296549 8.725022 10.418673 8.649073 6.871381 48 H 7.039592 7.512517 8.569107 6.966279 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636037 6.810997 0.000000 19 C 1.384513 2.782516 7.994658 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731638 4.287564 6.816602 4.489384 4.968125 22 C 6.652303 7.287905 1.372822 8.004549 8.553541 23 C 2.367712 2.385564 8.641799 1.386633 1.385719 24 C 7.909673 7.790308 1.469619 9.260192 9.158668 25 C 4.868465 4.321532 7.245366 5.534896 5.046622 26 C 9.121535 9.147845 2.509727 10.486501 10.512991 27 C 8.108478 7.569865 2.479903 9.408983 8.940794 28 C 10.316306 10.141114 3.778348 11.673619 11.519065 29 C 9.428764 8.737526 3.759335 10.712042 10.097855 30 C 10.459640 9.962882 4.270504 11.781713 11.336337 31 C 11.804679 11.180045 5.699206 13.112165 12.543591 32 H 2.737062 3.848246 4.306415 3.965319 4.814155 33 H 4.134940 4.488028 3.615718 5.466168 5.743751 34 H 2.891693 4.127452 4.771033 4.169368 5.121763 35 H 4.557356 3.838219 4.084242 5.576610 4.990216 36 H 3.362638 2.994979 5.340601 4.143319 3.838148 37 H 4.538615 4.624577 4.295126 5.499223 5.569500 38 H 4.017312 2.902306 4.920625 5.072544 4.221582 39 H 3.350989 1.084197 6.601652 3.866640 2.149059 40 H 2.152548 3.865870 8.646615 1.083406 3.410364 41 H 3.841639 2.165542 8.914744 3.399809 1.084098 42 H 3.659557 4.779528 7.089157 4.344975 5.339387 43 H 7.570607 8.327180 2.219003 8.912162 9.579555 44 H 5.755365 4.870753 7.951376 6.316574 5.500913 45 H 9.244940 9.539868 2.743335 10.612678 10.879391 46 H 7.344922 6.609477 2.665949 8.600230 7.968651 47 H 11.248118 11.171501 4.654610 12.614356 12.548307 48 H 9.768570 8.819914 4.627223 10.996808 10.146685 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034226 8.842610 0.000000 24 C 7.809725 2.537811 9.794822 0.000000 25 C 2.087964 7.656296 5.589233 7.938315 0.000000 26 C 8.860938 3.027166 11.096147 1.402481 9.063269 27 C 7.964137 3.773350 9.752120 1.402074 7.737673 28 C 9.897110 4.409801 12.199398 2.423938 9.886039 29 C 9.100044 4.955237 10.985584 2.424430 8.681670 30 C 10.010057 5.216333 12.154654 2.801100 9.716512 31 C 11.236053 6.621420 13.424521 4.229821 10.792428 32 H 4.930146 4.212457 4.835364 5.685516 6.023397 33 H 3.204902 3.814908 6.126656 4.638912 3.869539 34 H 2.645420 4.587724 5.111640 6.034149 4.133730 35 H 6.388398 4.860802 5.730797 4.884361 6.510191 36 H 6.128448 5.779450 4.318543 6.387754 6.558244 37 H 6.990523 4.636655 5.932659 5.352287 7.578217 38 H 3.678119 5.655571 5.122437 5.609559 3.143104 39 H 4.679341 7.269678 3.373134 7.411563 4.271901 40 H 4.997376 8.505788 2.161841 9.976013 6.280272 41 H 5.756673 9.426398 2.144062 9.831605 5.516561 42 H 1.081221 6.931532 5.128270 8.198091 3.147717 43 H 7.601014 1.080640 9.813831 2.947278 8.460996 44 H 3.133524 8.476922 6.176846 8.503659 1.081383 45 H 9.019543 2.730977 11.340581 2.164020 9.448762 46 H 7.351673 4.035934 8.845519 2.145650 7.018312 47 H 10.754750 5.070999 13.190499 3.407457 10.803963 48 H 9.421861 5.897056 11.138243 3.408125 8.776172 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136432 8.072412 7.514964 8.387778 33 H 5.721127 4.944123 6.821074 6.181691 7.024265 34 H 7.062248 6.491994 8.281261 7.799294 8.611892 35 H 6.220033 4.672133 7.159059 5.857776 7.008498 36 H 7.680654 6.352849 8.737942 7.591651 8.703948 37 H 6.509321 5.543362 7.605448 6.793246 7.734034 38 H 6.934324 5.261358 7.787763 6.336930 7.532023 39 H 8.798647 7.011778 9.683946 8.086943 9.371946 40 H 11.143488 10.233273 12.379574 11.563758 12.577483 41 H 11.211148 9.483310 12.144326 10.562407 11.853847 42 H 9.180931 8.513894 10.297754 9.705951 10.541554 43 H 2.920386 4.319166 4.255578 5.319333 5.297537 44 H 9.627764 8.152875 10.338811 8.975274 10.043314 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787855 0.000000 33 H 8.341266 3.261743 0.000000 34 H 9.973324 2.603375 1.780094 0.000000 35 H 8.249940 3.058834 4.249786 4.735870 0.000000 36 H 9.982325 2.499368 4.712254 4.526215 1.776515 37 H 9.042546 2.476768 4.853555 4.871827 1.774490 38 H 8.699035 4.031752 2.587883 3.459652 3.476234 39 H 10.520370 4.305854 4.524072 4.585744 3.527400 40 H 13.934687 4.492631 6.144181 4.649090 6.449389 41 H 12.998071 5.792894 6.597537 6.122848 5.550091 42 H 11.813978 4.889324 3.590343 2.545345 6.820993 43 H 6.631972 5.145993 4.654062 5.368064 5.917940 44 H 11.022199 6.955344 4.763076 5.185874 7.106262 45 H 4.580463 6.837739 5.915716 7.074725 6.688126 46 H 4.597401 5.567258 4.465376 5.991455 3.809994 47 H 2.673269 8.950976 7.705390 9.117820 8.180189 48 H 2.674341 8.044107 6.678887 8.328810 6.072723 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977413 4.811926 0.000000 39 H 3.143787 4.689566 2.417422 0.000000 40 H 4.950475 6.148080 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772284 2.500857 4.298288 42 H 6.392296 7.163629 4.507820 5.346337 4.632126 43 H 6.816163 5.599034 6.648997 8.330267 9.345321 44 H 7.241570 8.324759 3.667312 4.655998 7.096525 45 H 7.994181 6.725705 7.455434 9.302797 11.180637 46 H 5.518012 4.926243 4.358746 5.995183 9.476960 47 H 9.725448 8.521587 8.815302 10.740905 13.282378 48 H 7.835201 7.203380 6.429864 8.063306 11.906421 41 42 43 44 45 41 H 0.000000 42 H 6.217348 0.000000 43 H 10.471581 7.594977 0.000000 44 H 5.780948 4.164694 9.283722 0.000000 45 H 11.649253 9.216796 2.258568 10.095866 0.000000 46 H 8.464602 7.965403 4.788841 7.408524 4.295499 47 H 13.195296 11.108127 4.705750 11.263777 2.454265 48 H 10.506710 10.117201 6.341161 8.950804 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758235 0.0626005 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7325867799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1327 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 454. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3378 2957. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000582 -0.000002403 -0.000001538 2 9 0.000000285 -0.000001774 -0.000000244 3 9 -0.000000315 0.000000959 0.000000171 4 8 -0.000000263 0.000001128 0.000000526 5 7 0.000000047 -0.000000749 0.000002394 6 7 -0.000000127 -0.000000439 -0.000001013 7 7 -0.000000313 0.000000336 0.000003109 8 7 -0.000000047 -0.000000916 0.000003991 9 7 -0.000000490 0.000001786 -0.000000434 10 6 -0.000000169 -0.000000043 0.000000289 11 6 0.000000183 -0.000000362 -0.000001330 12 6 0.000000110 -0.000001123 0.000000949 13 6 -0.000000030 0.000000277 0.000000235 14 6 -0.000000103 0.000000908 -0.000001991 15 6 0.000000232 -0.000000527 -0.000001383 16 6 0.000000307 -0.000000491 -0.000000220 17 6 -0.000000215 0.000001458 0.000000485 18 6 0.000000403 -0.000000790 -0.000001127 19 6 -0.000000168 -0.000000433 -0.000000233 20 6 -0.000000313 0.000001710 0.000000381 21 6 0.000000207 -0.000001425 0.000002865 22 6 0.000000313 -0.000002026 -0.000001552 23 6 0.000000039 0.000000746 0.000000536 24 6 0.000000081 -0.000000366 -0.000001089 25 6 -0.000000157 0.000000300 0.000003694 26 6 0.000000268 -0.000000846 -0.000001404 27 6 -0.000000071 0.000000886 -0.000000681 28 6 0.000000017 -0.000000365 -0.000001334 29 6 -0.000000122 0.000001449 -0.000000477 30 6 -0.000000182 0.000000791 -0.000000731 31 6 -0.000000055 0.000001464 -0.000000641 32 1 0.000000321 -0.000001096 -0.000001481 33 1 0.000000155 -0.000001060 0.000001043 34 1 0.000000318 -0.000001805 0.000000795 35 1 -0.000000191 0.000001488 -0.000001825 36 1 -0.000000115 0.000001113 -0.000002065 37 1 0.000000084 0.000000497 -0.000003063 38 1 -0.000000262 0.000001130 0.000001331 39 1 -0.000000443 0.000002176 0.000000553 40 1 0.000000283 -0.000001127 -0.000000197 41 1 -0.000000487 0.000002603 0.000000656 42 1 0.000000305 -0.000002220 0.000002716 43 1 0.000000595 -0.000002791 -0.000001627 44 1 -0.000000430 0.000000939 0.000004627 45 1 0.000000421 -0.000001870 -0.000001529 46 1 -0.000000256 0.000001404 -0.000000584 47 1 0.000000200 -0.000000888 -0.000001301 48 1 -0.000000434 0.000002387 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004627 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000057 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 1.15D-10 DEPred=-1.68D-11 R=-6.84D+00 Trust test=-6.84D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.53217944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37653 0.62347 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 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63601 -0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 -0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R50 2.05010 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-0.00000 0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00162 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 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 0.000034 0.000004 NO Predicted change in Energy=-2.867026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709279 2.571362 2 9 0 -3.564332 -1.101379 1.742723 3 9 0 -7.000658 -1.092413 -1.427738 4 8 0 -0.861641 0.273329 -1.259789 5 7 0 -2.120093 2.033935 0.719864 6 7 0 1.546554 -1.026235 0.237133 7 7 0 -1.816554 2.732715 -0.393793 8 7 0 -3.499015 3.732984 0.722365 9 7 0 8.638070 0.955703 -1.671395 10 6 0 -1.551098 -0.214866 -0.139027 11 6 0 -0.886724 -1.567968 0.262909 12 6 0 -1.421551 0.801589 1.018292 13 6 0 -3.028171 -0.455073 -0.473508 14 6 0 -0.802804 -2.519054 -0.932065 15 6 0 0.476093 -1.389260 0.874509 16 6 0 -3.962145 -0.883084 0.470041 17 6 0 -3.505827 -0.255418 -1.770190 18 6 0 2.646858 -0.972235 1.061826 19 6 0 -5.298109 -1.104222 0.181644 20 6 0 -4.838135 -0.464450 -2.111028 21 6 0 -3.125336 2.640823 1.368301 22 6 0 2.399013 -1.310572 2.369015 23 6 0 -5.713733 -0.885731 -1.123066 24 6 0 3.941205 -0.567678 0.495452 25 6 0 -2.673257 3.739746 -0.348553 26 6 0 5.121316 -0.598899 1.252630 27 6 0 4.005411 -0.137018 -0.837297 28 6 0 6.329455 -0.207872 0.701075 29 6 0 5.208893 0.255649 -1.400059 30 6 0 6.380261 0.223338 -0.632138 31 6 0 7.625029 0.627061 -1.205556 32 1 0 -1.531941 -2.012259 1.027364 33 1 0 -0.362454 1.029543 1.164168 34 1 0 -1.834801 0.404884 1.945661 35 1 0 -0.143714 -2.105456 -1.696715 36 1 0 -1.792612 -2.678747 -1.367354 37 1 0 -0.405889 -3.486462 -0.613709 38 1 0 -1.052406 1.228925 -1.322061 39 1 0 -2.797168 0.066033 -2.525144 40 1 0 -5.986651 -1.434901 0.949973 41 1 0 -5.197085 -0.306511 -3.121711 42 1 0 -3.540219 2.262357 2.292247 43 1 0 3.081812 -1.342844 3.205990 44 1 0 -2.693194 4.502178 -1.115161 45 1 0 5.103092 -0.937994 2.283151 46 1 0 3.093013 -0.114433 -1.422608 47 1 0 7.237084 -0.236630 1.294425 48 1 0 5.248633 0.588966 -2.431684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603974 4.267252 6.291342 0.000000 5 N 5.065632 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328565 8.708100 3.119142 4.800205 7 N 5.924179 4.724373 6.524996 2.776758 1.349319 8 N 7.146097 4.941301 6.337894 4.780573 2.188195 9 N 9.347200 12.836916 15.774155 9.533077 11.073337 10 C 3.855036 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361181 2.389480 3.834542 12 C 3.663282 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417159 2.905839 14 C 3.915611 4.097601 6.379216 2.812164 5.019345 15 C 1.747907 4.142669 7.828810 3.018106 4.299112 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249735 9.964283 4.387584 5.646044 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946989 3.786421 6.064074 4.199548 1.341379 22 C 1.711330 5.999791 10.139859 5.129213 5.858988 23 C 7.487970 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627163 11.121977 5.182229 6.599856 25 C 7.065181 5.348265 6.575773 4.016012 2.087414 26 C 4.701655 8.713964 12.424580 6.547427 7.723579 27 C 4.970653 8.055278 11.063225 4.902558 6.682783 28 C 6.075740 9.988514 13.527977 7.469163 8.741906 29 C 6.288124 9.417435 12.283777 6.072180 7.833927 30 C 6.762371 10.309694 13.468971 7.269222 8.795578 31 C 8.187135 11.699644 14.728092 8.494212 10.032644 32 H 2.769452 2.339242 6.064693 3.302164 4.100264 33 H 3.272995 3.889419 7.435484 2.587782 2.072561 34 H 3.395220 2.302453 6.348842 3.352500 2.058586 35 H 4.378016 4.953638 6.936590 2.522884 5.184639 36 H 4.785772 3.911479 5.444616 3.097261 5.164600 37 H 3.825244 4.606209 7.062938 3.842025 5.932258 38 H 5.199047 4.597063 6.386038 0.976439 2.440790 39 H 6.456633 4.490666 4.496179 2.321715 3.855015 40 H 6.931660 2.570471 2.607492 5.836679 5.199619 41 H 8.349398 5.192342 2.596162 4.753845 5.450070 42 H 5.850907 3.408413 6.088301 4.873189 2.131038 43 H 2.446998 6.809603 11.099115 6.173007 6.681563 44 H 8.000527 6.350294 7.067630 4.610712 3.128576 45 H 4.433103 8.685793 12.660778 7.042568 7.965591 46 H 4.898829 7.437313 10.140940 3.976953 6.031761 47 H 6.776344 10.845246 14.520876 8.507256 9.645846 48 H 7.111680 9.897035 12.404841 6.229640 8.143606 6 7 8 9 10 6 N 0.000000 7 N 5.083135 0.000000 8 N 6.952939 2.253224 0.000000 9 N 7.606587 10.681255 12.678809 0.000000 10 C 3.224168 2.970455 4.485743 10.370030 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572225 2.424718 3.605066 10.414132 1.545752 13 C 4.664691 3.411212 4.380825 11.812129 1.533402 14 C 3.019108 5.375733 7.006758 10.087152 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515478 4.292292 4.646099 12.912486 2.575000 17 C 5.490907 3.698250 4.703214 12.204541 2.546233 18 C 1.376119 5.980596 7.747649 6.861637 4.431533 19 C 6.845332 5.212910 5.189188 14.208946 3.864438 20 C 6.825959 4.722363 5.238302 13.557958 3.841314 21 C 6.045941 2.196891 1.322757 12.266096 3.592384 22 C 2.313537 6.461600 7.933198 7.770891 4.805644 23 C 7.387939 5.367774 5.444550 14.479841 4.329657 24 C 2.451807 6.695905 8.596747 5.392259 5.540075 25 C 6.392527 1.322913 1.352326 11.723777 4.116078 26 C 3.740692 7.870477 9.662116 4.830556 6.826807 27 C 2.826851 6.505946 8.586376 4.832318 5.600752 28 C 4.874536 8.729447 10.589127 3.508879 7.925208 29 C 4.211455 7.517003 9.613750 3.510407 6.892682 30 C 5.067721 8.575638 10.571300 2.591161 7.958746 31 C 6.462399 9.707535 11.709312 1.162439 9.276186 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954644 2.728085 4.164348 9.436912 2.158644 34 H 4.049781 3.300329 3.916926 11.093581 2.193285 35 H 2.785945 5.282414 7.155233 9.300057 2.825146 36 H 4.056501 5.498392 6.956222 11.049923 2.763662 37 H 3.254025 6.380948 7.966989 10.131373 3.498595 38 H 3.777754 1.925354 4.054119 9.700619 1.932045 39 H 5.262237 3.551824 4.948275 11.501525 2.706502 40 H 7.577884 6.046853 5.739962 15.048888 4.727424 41 H 7.568124 5.301549 5.829055 13.968111 4.711478 42 H 6.396373 3.225999 2.151504 12.873560 4.000541 43 H 3.357286 7.318648 8.674082 7.742364 5.824545 44 H 7.097007 2.102349 2.148838 11.886313 4.950528 45 H 4.104015 8.277780 9.912130 5.632104 7.118153 46 H 2.444925 5.767890 7.928326 5.652853 4.819277 47 H 5.841530 9.676541 11.460754 3.490059 8.904347 48 H 4.841162 7.659343 9.816018 3.492967 7.220718 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824099 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912812 18 C 3.671426 4.438502 5.901750 4.274157 2.218382 19 C 4.436438 4.399977 2.450151 4.842506 5.822604 20 C 4.739935 4.802973 2.440806 4.679236 6.165203 21 C 4.893587 2.531437 3.603647 6.108205 5.427310 22 C 3.911266 4.569724 6.185962 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178943 6.523633 24 C 4.935946 5.559443 7.037312 5.324593 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165646 6.695177 8.331529 6.599627 4.727129 27 C 5.214504 5.811721 7.050161 5.366750 4.117581 28 C 7.356296 7.822898 9.434294 7.673188 5.973910 29 C 6.576290 7.078789 8.319426 6.637657 5.502616 30 C 7.537836 7.995409 9.434193 7.694615 6.303147 31 C 8.912042 9.317541 10.733013 9.000067 7.713593 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115534 35 H 2.163581 4.177923 3.541199 1.090941 2.740125 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776472 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147720 5.083965 3.426217 5.620474 6.463346 41 H 5.623712 5.711582 3.426257 5.385128 7.023323 42 H 5.082385 2.871508 3.911013 6.383692 5.610264 43 H 4.945876 5.446549 7.187401 5.796310 3.496817 44 H 6.481442 4.456799 5.009818 7.273569 6.979414 45 H 6.352648 6.870006 8.599408 6.907747 4.857678 46 H 4.559829 5.213288 6.203686 4.604370 3.708126 47 H 8.296550 8.725027 10.418673 8.649076 6.871381 48 H 7.039589 7.512583 8.569128 6.966243 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810997 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731627 4.287553 6.816622 4.489371 4.968112 22 C 6.652306 7.287901 1.372822 8.004552 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909682 7.790310 1.469619 9.260199 9.158669 25 C 4.868458 4.321523 7.245382 5.534887 5.046611 26 C 9.121539 9.147842 2.509727 10.486505 10.512989 27 C 8.108494 7.569874 2.479904 9.408996 8.940800 28 C 10.316313 10.141113 3.778348 11.673624 11.519064 29 C 9.428781 8.737536 3.759335 10.712055 10.097861 30 C 10.459652 9.962887 4.270505 11.781723 11.336339 31 C 11.804692 11.180051 5.699207 13.112176 12.543594 32 H 2.737066 3.848249 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615735 5.466169 5.743749 34 H 2.891696 4.127453 4.771047 4.169371 5.121765 35 H 4.557349 3.838208 4.084242 5.576602 4.990205 36 H 3.362632 2.994980 5.340599 4.143312 3.838147 37 H 4.538617 4.624577 4.295116 5.499225 5.569500 38 H 4.017311 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659543 4.779516 7.089178 4.344960 5.339372 43 H 7.570609 8.327176 2.219003 8.912165 9.579552 44 H 5.755358 4.870745 7.951391 6.316566 5.500902 45 H 9.244939 9.539862 2.743336 10.612679 10.879387 46 H 7.344943 6.609491 2.665950 8.600246 7.968660 47 H 11.248121 11.171497 4.654609 12.614359 12.548304 48 H 9.768591 8.819928 4.627223 10.996824 10.146694 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034212 8.842611 0.000000 24 C 7.809760 2.537811 9.794825 0.000000 25 C 2.087964 7.656292 5.589222 7.938348 0.000000 26 C 8.860951 3.027165 11.096148 1.402481 9.063278 27 C 7.964208 3.773351 9.752127 1.402074 7.737750 28 C 9.897137 4.409801 12.199400 2.423938 9.886063 29 C 9.100123 4.955239 10.985592 2.424430 8.681756 30 C 10.010114 5.216334 12.154659 2.801100 9.716570 31 C 11.236117 6.621422 13.424527 4.229821 10.792496 32 H 4.930144 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814903 6.126655 4.638941 3.869540 34 H 2.645420 4.587722 5.111642 6.034172 4.133730 35 H 6.388392 4.860808 5.730786 4.884355 6.510185 36 H 6.128441 5.779453 4.318538 6.387747 6.558242 37 H 6.990520 4.636659 5.932660 5.352267 7.578215 38 H 3.678117 5.655561 5.122435 5.609571 3.143103 39 H 4.679332 7.269672 3.373134 7.411563 4.271893 40 H 4.997364 8.505792 2.161842 9.976021 6.280264 41 H 5.756660 9.426394 2.144062 9.831604 5.516549 42 H 1.081221 6.931536 5.128254 8.198127 3.147717 43 H 7.601012 1.080640 9.813832 2.947279 8.460988 44 H 3.133524 8.476917 6.176835 8.503692 1.081383 45 H 9.019529 2.730976 11.340580 2.164020 9.448742 46 H 7.351767 4.035937 8.845530 2.145650 7.018416 47 H 10.754763 5.070998 13.190499 3.407457 10.803972 48 H 9.421962 5.897058 11.138254 3.408126 8.776286 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072412 7.514961 8.387777 33 H 5.721134 4.944185 6.821092 6.181753 7.024307 34 H 7.062255 6.492040 8.281276 7.799342 8.611925 35 H 6.220039 4.672107 7.159060 5.857749 7.008485 36 H 7.680656 6.352827 8.737940 7.591628 8.703935 37 H 6.509319 5.543314 7.605436 6.793196 7.734002 38 H 6.934322 5.261398 7.787768 6.336972 7.532048 39 H 8.798642 7.011785 9.683943 8.086951 9.371949 40 H 11.143493 10.233286 12.379581 11.563772 12.577494 41 H 11.211144 9.483312 12.144322 10.562410 11.853846 42 H 9.180947 8.513964 10.297783 9.706027 10.541611 43 H 2.920385 4.319169 4.255577 5.319336 5.297539 44 H 9.627772 8.152954 10.338834 8.975364 10.043375 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341311 3.261744 0.000000 34 H 9.973360 2.603377 1.780094 0.000000 35 H 8.249925 3.058834 4.249790 4.735872 0.000000 36 H 9.982310 2.499366 4.712257 4.526215 1.776515 37 H 9.042511 2.476770 4.853558 4.871831 1.774490 38 H 8.699063 4.031752 2.587880 3.459652 3.476231 39 H 10.520374 4.305858 4.524070 4.585746 3.527390 40 H 13.934699 4.492635 6.144181 4.649093 6.449381 41 H 12.998070 5.792899 6.597535 6.122850 5.550079 42 H 11.814042 4.889320 3.590346 2.545345 6.820986 43 H 6.631974 5.145994 4.654054 5.368060 5.917948 44 H 11.022270 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837742 5.915700 7.074714 6.688144 46 H 4.597401 5.567253 4.465461 5.991517 3.809949 47 H 2.673270 8.950977 7.705396 9.117825 8.180196 48 H 2.674341 8.044102 6.678964 8.328870 6.072685 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811925 0.000000 39 H 3.143792 4.689565 2.417420 0.000000 40 H 4.950467 6.148082 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392286 7.163625 4.507818 5.346328 4.632110 43 H 6.816166 5.599041 6.648985 8.330260 9.345326 44 H 7.241570 8.324758 3.667312 4.655990 7.096516 45 H 7.994194 6.725723 7.455417 9.302789 11.180639 46 H 5.517978 4.926176 4.358809 5.995197 9.476976 47 H 9.725451 8.521585 8.815299 10.740899 13.282382 48 H 7.835169 7.203316 6.429923 8.063319 11.906438 41 42 43 44 45 41 H 0.000000 42 H 6.217333 0.000000 43 H 10.471577 7.594979 0.000000 44 H 5.780935 4.164694 9.283713 0.000000 45 H 11.649247 9.216787 2.258563 10.095845 0.000000 46 H 8.464607 7.965491 4.788845 7.408631 4.295500 47 H 13.195291 11.108143 4.705748 11.263784 2.454264 48 H 10.506715 10.117296 6.341165 8.950926 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320725332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3265 562. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000470 -0.000002325 -0.000001572 2 9 0.000000334 -0.000001736 -0.000000367 3 9 -0.000000166 0.000000988 0.000000258 4 8 -0.000000236 0.000001135 0.000000479 5 7 0.000000236 -0.000000762 0.000002041 6 7 0.000000060 -0.000000180 -0.000001029 7 7 -0.000000341 0.000000286 0.000002938 8 7 -0.000000075 -0.000000649 0.000003927 9 7 -0.000000231 0.000001897 -0.000000521 10 6 0.000000046 0.000000079 0.000000120 11 6 0.000000149 -0.000000299 -0.000001174 12 6 0.000000103 -0.000000974 0.000001048 13 6 -0.000000013 0.000000293 0.000000180 14 6 -0.000000048 0.000000801 -0.000002061 15 6 0.000000233 -0.000000776 -0.000001319 16 6 0.000000145 -0.000000639 0.000000093 17 6 -0.000000360 0.000001444 0.000000315 18 6 0.000000226 -0.000000849 -0.000001253 19 6 0.000000014 -0.000000404 -0.000000077 20 6 -0.000000311 0.000001688 0.000000481 21 6 0.000000085 -0.000001421 0.000003057 22 6 0.000000472 -0.000002064 -0.000001560 23 6 -0.000000159 0.000000774 0.000000159 24 6 0.000000067 -0.000000309 -0.000001111 25 6 -0.000000096 0.000000048 0.000003941 26 6 0.000000252 -0.000000942 -0.000001334 27 6 -0.000000088 0.000000925 -0.000000695 28 6 0.000000162 -0.000000341 -0.000001337 29 6 -0.000000117 0.000001482 -0.000000450 30 6 -0.000000000 0.000000864 -0.000000828 31 6 -0.000000594 0.000001266 -0.000000434 32 1 0.000000227 -0.000001023 -0.000001480 33 1 0.000000139 -0.000001099 0.000001065 34 1 0.000000288 -0.000001874 0.000000783 35 1 -0.000000192 0.000001516 -0.000001804 36 1 -0.000000132 0.000001141 -0.000002060 37 1 0.000000046 0.000000519 -0.000003012 38 1 -0.000000263 0.000001099 0.000001371 39 1 -0.000000418 0.000002146 0.000000614 40 1 0.000000217 -0.000001127 -0.000000215 41 1 -0.000000491 0.000002587 0.000000687 42 1 0.000000242 -0.000002275 0.000002815 43 1 0.000000587 -0.000002798 -0.000001635 44 1 -0.000000389 0.000000873 0.000004629 45 1 0.000000417 -0.000001902 -0.000001602 46 1 -0.000000233 0.000001419 -0.000000522 47 1 0.000000186 -0.000000915 -0.000001339 48 1 -0.000000447 0.000002416 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004629 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000048 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -3.96D-11 DEPred=-2.87D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-3.59846829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53914 0.46086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 -0.00000 0.00000 2.19669 R16 2.94811 0.00000 -0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R28 2.06558 0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 0.00000 -0.00000 2.61863 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 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 -0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 0.00000 1.56303 A2 1.87064 0.00000 -0.00000 0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 -0.00000 0.00000 -0.00000 1.95649 A7 1.79293 0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 0.00000 1.93211 A12 1.91958 0.00000 -0.00000 0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 -0.00000 0.00000 0.00000 1.85559 A18 1.91959 -0.00000 -0.00000 0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 -0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 -0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 -0.00000 0.00000 -0.00000 1.89467 A25 1.94538 0.00000 -0.00000 0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 -0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 0.00000 2.14776 A28 2.10566 0.00000 -0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 -0.00000 0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 0.00000 -0.00000 1.92303 A31 1.93081 0.00000 -0.00000 0.00000 0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 -0.00000 0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 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0.00000 -0.00000 1.92752 A55 2.14395 0.00000 -0.00000 0.00000 0.00000 2.14395 A56 2.21168 0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 -0.00000 0.00000 -0.00000 1.92226 A58 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 0.00000 -0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 -0.00000 0.00000 -0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 0.00000 2.08537 A62 2.12863 0.00000 -0.00000 0.00000 -0.00000 2.12863 A63 2.12574 0.00000 -0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 -0.00000 0.00000 0.00000 2.08429 A65 2.07316 -0.00000 0.00000 -0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 -0.00000 0.00000 2.00282 A67 2.12280 -0.00000 -0.00000 0.00000 0.00000 2.12280 A68 2.15755 -0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 -0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 -0.00000 -0.00000 -0.00000 2.10944 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.124287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709277 2.571365 2 9 0 -3.564333 -1.101374 1.742725 3 9 0 -7.000658 -1.092416 -1.427737 4 8 0 -0.861640 0.273325 -1.259790 5 7 0 -2.120092 2.033936 0.719858 6 7 0 1.546553 -1.026235 0.237135 7 7 0 -1.816553 2.732713 -0.393801 8 7 0 -3.499011 3.732987 0.722355 9 7 0 8.638067 0.955710 -1.671394 10 6 0 -1.551098 -0.214867 -0.139026 11 6 0 -0.886725 -1.567969 0.262913 12 6 0 -1.421550 0.801591 1.018290 13 6 0 -3.028170 -0.455075 -0.473507 14 6 0 -0.802805 -2.519057 -0.932059 15 6 0 0.476093 -1.389260 0.874512 16 6 0 -3.962145 -0.883083 0.470042 17 6 0 -3.505826 -0.255423 -1.770190 18 6 0 2.646858 -0.972235 1.061828 19 6 0 -5.298109 -1.104221 0.181646 20 6 0 -4.838135 -0.464456 -2.111028 21 6 0 -3.125333 2.640827 1.368295 22 6 0 2.399014 -1.310571 2.369017 23 6 0 -5.713733 -0.885734 -1.123065 24 6 0 3.941205 -0.567678 0.495453 25 6 0 -2.673254 3.739745 -0.348563 26 6 0 5.121320 -0.598924 1.252622 27 6 0 4.005405 -0.136992 -0.837289 28 6 0 6.329458 -0.207894 0.701068 29 6 0 5.208887 0.255677 -1.400049 30 6 0 6.380259 0.223342 -0.632137 31 6 0 7.625026 0.627067 -1.205554 32 1 0 -1.531942 -2.012257 1.027369 33 1 0 -0.362453 1.029544 1.164166 34 1 0 -1.834802 0.404888 1.945659 35 1 0 -0.143715 -2.105462 -1.696709 36 1 0 -1.792613 -2.678751 -1.367348 37 1 0 -0.405890 -3.486465 -0.613700 38 1 0 -1.052405 1.228920 -1.322065 39 1 0 -2.797167 0.066026 -2.525145 40 1 0 -5.986652 -1.434898 0.949975 41 1 0 -5.197084 -0.306520 -3.121711 42 1 0 -3.540216 2.262365 2.292242 43 1 0 3.081813 -1.342841 3.205992 44 1 0 -2.693191 4.502175 -1.115173 45 1 0 5.103100 -0.938041 2.283137 46 1 0 3.093003 -0.114389 -1.422593 47 1 0 7.237091 -0.236672 1.294412 48 1 0 5.248623 0.589014 -2.431668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603975 4.267253 6.291342 0.000000 5 N 5.065634 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328565 8.708099 3.119140 4.800203 7 N 5.924181 4.724373 6.524997 2.776758 1.349319 8 N 7.146100 4.941303 6.337898 4.780574 2.188195 9 N 9.347199 12.836914 15.774153 9.533074 11.073330 10 C 3.855037 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361181 2.389480 3.834542 12 C 3.663284 2.955943 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905840 14 C 3.915610 4.097601 6.379215 2.812164 5.019345 15 C 1.747907 4.142670 7.828810 3.018106 4.299112 16 C 5.222583 1.351158 3.588586 3.733996 3.458983 17 C 6.249031 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249735 9.964283 4.387583 5.646044 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946992 3.786422 6.064078 4.199548 1.341379 22 C 1.711330 5.999792 10.139859 5.129213 5.858990 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627163 11.121976 5.182228 6.599854 25 C 7.065183 5.348265 6.575775 4.016012 2.087414 26 C 4.701655 8.713967 12.424581 6.547430 7.723590 27 C 4.970653 8.055274 11.063222 4.902550 6.682765 28 C 6.075740 9.988516 13.527977 7.469165 8.741914 29 C 6.288124 9.417431 12.283774 6.072173 7.833910 30 C 6.762370 10.309693 13.468969 7.269220 8.795574 31 C 8.187134 11.699642 14.728089 8.494209 10.032638 32 H 2.769452 2.339242 6.064693 3.302164 4.100264 33 H 3.272997 3.889419 7.435485 2.587783 2.072561 34 H 3.395224 2.302452 6.348842 3.352500 2.058586 35 H 4.378015 4.953638 6.936590 2.522884 5.184639 36 H 4.785771 3.911479 5.444615 3.097262 5.164600 37 H 3.825242 4.606209 7.062937 3.842025 5.932258 38 H 5.199049 4.597063 6.386038 0.976439 2.440790 39 H 6.456634 4.490666 4.496179 2.321715 3.855016 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450071 42 H 5.850909 3.408415 6.088304 4.873190 2.131038 43 H 2.446998 6.809605 11.099116 6.173008 6.681564 44 H 8.000530 6.350294 7.067632 4.610713 3.128576 45 H 4.433103 8.685799 12.660780 7.042575 7.965613 46 H 4.898828 7.437305 10.140935 3.976938 6.031730 47 H 6.776344 10.845250 14.520877 8.507261 9.645861 48 H 7.111679 9.897028 12.404836 6.229629 8.143579 6 7 8 9 10 6 N 0.000000 7 N 5.083133 0.000000 8 N 6.952938 2.253224 0.000000 9 N 7.606587 10.681248 12.678799 0.000000 10 C 3.224167 2.970455 4.485744 10.370028 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572224 2.424718 3.605066 10.414128 1.545752 13 C 4.664690 3.411211 4.380827 11.812127 1.533402 14 C 3.019109 5.375732 7.006759 10.087155 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515477 4.292292 4.646101 12.912484 2.575000 17 C 5.490906 3.698250 4.703217 12.204538 2.546234 18 C 1.376119 5.980595 7.747648 6.861637 4.431533 19 C 6.845331 5.212911 5.189191 14.208944 3.864438 20 C 6.825958 4.722364 5.238306 13.557956 3.841315 21 C 6.045940 2.196891 1.322757 12.266088 3.592384 22 C 2.313537 6.461602 7.933200 7.770890 4.805645 23 C 7.387938 5.367774 5.444553 14.479839 4.329657 24 C 2.451807 6.695903 8.596744 5.392258 5.540074 25 C 6.392525 1.322913 1.352326 11.723767 4.116078 26 C 3.740691 7.870488 9.662129 4.830555 6.826810 27 C 2.826852 6.505926 8.586354 4.832317 5.600746 28 C 4.874536 8.729456 10.589136 3.508878 7.925211 29 C 4.211456 7.516983 9.613728 3.510406 6.892676 30 C 5.067721 8.575632 10.571293 2.591160 7.958744 31 C 6.462399 9.707528 11.709303 1.162439 9.276184 32 H 3.327738 4.961398 6.080315 10.932577 2.142769 33 H 2.954643 2.728085 4.164348 9.436907 2.158644 34 H 4.049781 3.300329 3.916926 11.093577 2.193285 35 H 2.785945 5.282414 7.155234 9.300060 2.825146 36 H 4.056501 5.498391 6.956223 11.049925 2.763662 37 H 3.254026 6.380948 7.966990 10.131377 3.498595 38 H 3.777752 1.925354 4.054119 9.700615 1.932044 39 H 5.262236 3.551824 4.948277 11.501522 2.706502 40 H 7.577884 6.046854 5.739965 15.048886 4.727424 41 H 7.568123 5.301550 5.829058 13.968109 4.711478 42 H 6.396372 3.225999 2.151504 12.873552 4.000542 43 H 3.357286 7.318649 8.674083 7.742362 5.824546 44 H 7.097005 2.102349 2.148838 11.886303 4.950528 45 H 4.104013 8.277802 9.912156 5.632104 7.118159 46 H 2.444927 5.767854 7.928288 5.652853 4.819265 47 H 5.841529 9.676557 11.460773 3.490059 8.904351 48 H 4.841164 7.659311 9.815983 3.492966 7.220708 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485283 17 C 3.565947 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438502 5.901750 4.274157 2.218382 19 C 4.436438 4.399977 2.450151 4.842506 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893588 2.531437 3.603649 6.108206 5.427310 22 C 3.911266 4.569726 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935945 5.559442 7.037311 5.324594 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165645 6.695185 8.331531 6.599621 4.727128 27 C 5.214505 5.811708 7.050156 5.366758 4.117582 28 C 7.356295 7.822904 9.434296 7.673184 5.973910 29 C 6.576291 7.078777 8.319421 6.637665 5.502616 30 C 7.537836 7.995406 9.434191 7.694616 6.303147 31 C 8.912042 9.317537 10.733011 9.000069 7.713592 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776472 3.743811 39 H 3.754064 3.871602 2.129349 3.632913 4.938598 40 H 5.147720 5.083965 3.426217 5.620474 6.463346 41 H 5.623712 5.711582 3.426258 5.385127 7.023323 42 H 5.082386 2.871509 3.911015 6.383693 5.610264 43 H 4.945876 5.446550 7.187402 5.796310 3.496818 44 H 6.481442 4.456799 5.009818 7.273569 6.979414 45 H 6.352646 6.870023 8.599412 6.907735 4.857676 46 H 4.559831 5.213264 6.203676 4.604387 3.708127 47 H 8.296548 8.725039 10.418677 8.649068 6.871380 48 H 7.039591 7.512564 8.569121 6.966256 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731629 4.287555 6.816622 4.489374 4.968114 22 C 6.652307 7.287901 1.372822 8.004553 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909681 7.790309 1.469619 9.260198 9.158668 25 C 4.868459 4.321524 7.245381 5.534888 5.046613 26 C 9.121541 9.147844 2.509726 10.486507 10.512990 27 C 8.108490 7.569869 2.479904 9.408992 8.940796 28 C 10.316314 10.141114 3.778347 11.673625 11.519064 29 C 9.428777 8.737531 3.759335 10.712051 10.097857 30 C 10.459651 9.962885 4.270504 11.781721 11.336337 31 C 11.804690 11.180049 5.699206 13.112174 12.543591 32 H 2.737066 3.848249 4.306414 3.965324 4.814160 33 H 4.134940 4.488027 3.615735 5.466169 5.743749 34 H 2.891696 4.127453 4.771048 4.169371 5.121765 35 H 4.557349 3.838208 4.084241 5.576602 4.990204 36 H 3.362632 2.994979 5.340598 4.143312 3.838146 37 H 4.538616 4.624576 4.295115 5.499224 5.569499 38 H 4.017311 2.902304 4.920627 5.072543 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659546 4.779518 7.089178 4.344963 5.339375 43 H 7.570611 8.327176 2.219003 8.912167 9.579553 44 H 5.755359 4.870746 7.951391 6.316567 5.500904 45 H 9.244944 9.539865 2.743335 10.612682 10.879389 46 H 7.344935 6.609483 2.665950 8.600240 7.968654 47 H 11.248125 11.171500 4.654609 12.614362 12.548305 48 H 9.768584 8.819921 4.627223 10.996818 10.146689 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034215 8.842611 0.000000 24 C 7.809758 2.537811 9.794824 0.000000 25 C 2.087964 7.656293 5.589224 7.938345 0.000000 26 C 8.860963 3.027165 11.096149 1.402481 9.063290 27 C 7.964189 3.773350 9.752124 1.402074 7.737728 28 C 9.897146 4.409801 12.199401 2.423938 9.886072 29 C 9.100104 4.955238 10.985589 2.424430 8.681734 30 C 10.010108 5.216333 12.154658 2.801100 9.716564 31 C 11.236110 6.621420 13.424525 4.229821 10.792487 32 H 4.930144 4.212457 4.835369 5.685515 6.023397 33 H 3.204904 3.814905 6.126656 4.638940 3.869540 34 H 2.645420 4.587725 5.111642 6.034172 4.133730 35 H 6.388393 4.860807 5.730786 4.884355 6.510186 36 H 6.128442 5.779452 4.318537 6.387747 6.558242 37 H 6.990521 4.636658 5.932659 5.352268 7.578215 38 H 3.678117 5.655563 5.122435 5.609570 3.143103 39 H 4.679334 7.269672 3.373134 7.411561 4.271894 40 H 4.997366 8.505793 2.161842 9.976021 6.280265 41 H 5.756662 9.426395 2.144062 9.831602 5.516551 42 H 1.081221 6.931538 5.128257 8.198125 3.147717 43 H 7.601014 1.080641 9.813833 2.947278 8.460989 44 H 3.133524 8.476918 6.176836 8.503689 1.081383 45 H 9.019553 2.730977 11.340582 2.164020 9.448767 46 H 7.351733 4.035935 8.845524 2.145650 7.018377 47 H 10.754780 5.070998 13.190501 3.407457 10.803990 48 H 9.421932 5.897056 11.138248 3.408125 8.776250 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514963 8.387777 33 H 5.721145 4.944169 6.821099 6.181739 7.024303 34 H 7.062263 6.492029 8.281283 7.799332 8.611923 35 H 6.220033 4.672116 7.159055 5.857758 7.008486 36 H 7.680650 6.352835 8.737935 7.591636 8.703937 37 H 6.509309 5.543328 7.605429 6.793209 7.734005 38 H 6.934328 5.261385 7.787773 6.336960 7.532044 39 H 8.798643 7.011780 9.683944 8.086946 9.371946 40 H 11.143495 10.233282 12.379582 11.563768 12.577493 41 H 11.211144 9.483308 12.144322 10.562406 11.853844 42 H 9.180958 8.513946 10.297791 9.706009 10.541605 43 H 2.920386 4.319167 4.255578 5.319334 5.297538 44 H 9.627785 8.152931 10.338843 8.975340 10.043368 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341306 3.261744 0.000000 34 H 9.973357 2.603377 1.780094 0.000000 35 H 8.249927 3.058834 4.249790 4.735872 0.000000 36 H 9.982311 2.499366 4.712257 4.526215 1.776515 37 H 9.042514 2.476770 4.853558 4.871830 1.774490 38 H 8.699059 4.031752 2.587881 3.459652 3.476231 39 H 10.520371 4.305858 4.524070 4.585746 3.527389 40 H 13.934697 4.492635 6.144181 4.649092 6.449380 41 H 12.998068 5.792898 6.597535 6.122850 5.550078 42 H 11.814035 4.889321 3.590346 2.545345 6.820987 43 H 6.631972 5.145994 4.654055 5.368063 5.917947 44 H 11.022261 6.955345 4.763076 5.185874 7.106257 45 H 4.580463 6.837739 5.915721 7.074731 6.688132 46 H 4.597401 5.567256 4.465432 5.991497 3.809968 47 H 2.673269 8.950975 7.705409 9.117837 8.180188 48 H 2.674340 8.044105 6.678942 8.328853 6.072699 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811925 0.000000 39 H 3.143791 4.689564 2.417420 0.000000 40 H 4.950466 6.148081 6.050197 4.949954 0.000000 41 H 4.505074 6.273572 4.772281 2.500857 4.298288 42 H 6.392288 7.163626 4.507818 5.346330 4.632114 43 H 6.816166 5.599040 6.648986 8.330260 9.345328 44 H 7.241570 8.324758 3.667312 4.655991 7.096517 45 H 7.994183 6.725704 7.455430 9.302792 11.180643 46 H 5.517993 4.926201 4.358784 5.995188 9.476970 47 H 9.725444 8.521573 8.815308 10.740901 13.282385 48 H 7.835182 7.203337 6.429903 8.063311 11.906432 41 42 43 44 45 41 H 0.000000 42 H 6.217336 0.000000 43 H 10.471577 7.594980 0.000000 44 H 5.780937 4.164694 9.283714 0.000000 45 H 11.649248 9.216810 2.258566 10.095870 0.000000 46 H 8.464601 7.965461 4.788842 7.408591 4.295500 47 H 13.195292 11.108159 4.705749 11.263803 2.454264 48 H 10.506709 10.117269 6.341162 8.950888 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321288382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3394 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2254 2125. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000543 -0.000002324 -0.000001597 2 9 0.000000337 -0.000001740 -0.000000344 3 9 -0.000000233 0.000000979 0.000000229 4 8 -0.000000227 0.000001114 0.000000492 5 7 -0.000000046 -0.000000745 0.000002410 6 7 0.000000059 -0.000000181 -0.000001128 7 7 -0.000000129 0.000000205 0.000002814 8 7 -0.000000010 -0.000000954 0.000004039 9 7 -0.000000367 0.000001847 -0.000000467 10 6 -0.000000090 0.000000001 0.000000141 11 6 0.000000087 -0.000000270 -0.000001205 12 6 0.000000117 -0.000001025 0.000000995 13 6 -0.000000097 0.000000272 0.000000223 14 6 -0.000000062 0.000000797 -0.000002046 15 6 0.000000192 -0.000000792 -0.000001261 16 6 0.000000151 -0.000000584 -0.000000153 17 6 -0.000000225 0.000001439 0.000000502 18 6 0.000000248 -0.000000867 -0.000001182 19 6 0.000000088 -0.000000399 -0.000000061 20 6 -0.000000338 0.000001696 0.000000431 21 6 0.000000135 -0.000001355 0.000002954 22 6 0.000000410 -0.000002066 -0.000001496 23 6 -0.000000114 0.000000744 0.000000307 24 6 0.000000101 -0.000000313 -0.000001076 25 6 -0.000000265 0.000000323 0.000003923 26 6 0.000000242 -0.000000931 -0.000001303 27 6 -0.000000152 0.000000898 -0.000000703 28 6 0.000000101 -0.000000394 -0.000001138 29 6 -0.000000251 0.000001466 -0.000000572 30 6 -0.000000140 0.000000806 -0.000000750 31 6 -0.000000072 0.000001435 -0.000000665 32 1 0.000000264 -0.000001017 -0.000001495 33 1 0.000000169 -0.000001078 0.000001067 34 1 0.000000312 -0.000001848 0.000000754 35 1 -0.000000187 0.000001514 -0.000001809 36 1 -0.000000110 0.000001142 -0.000002051 37 1 0.000000052 0.000000519 -0.000003018 38 1 -0.000000260 0.000001148 0.000001356 39 1 -0.000000427 0.000002160 0.000000588 40 1 0.000000224 -0.000001126 -0.000000238 41 1 -0.000000508 0.000002598 0.000000651 42 1 0.000000311 -0.000002232 0.000002674 43 1 0.000000577 -0.000002788 -0.000001652 44 1 -0.000000368 0.000000876 0.000004602 45 1 0.000000410 -0.000001856 -0.000001607 46 1 -0.000000249 0.000001388 -0.000000545 47 1 0.000000223 -0.000000876 -0.000001325 48 1 -0.000000424 0.000002394 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004602 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000024 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= 3.91D-11 DEPred=-1.12D-11 R=-3.48D+00 Trust test=-3.48D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.04632133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64101 0.35899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 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-3.13984 D115 3.14012 0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.221696D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709282 2.571363 2 9 0 -3.564332 -1.101375 1.742725 3 9 0 -7.000659 -1.092413 -1.427734 4 8 0 -0.861641 0.273325 -1.259791 5 7 0 -2.120090 2.033935 0.719859 6 7 0 1.546553 -1.026235 0.237135 7 7 0 -1.816550 2.732713 -0.393800 8 7 0 -3.499009 3.732986 0.722356 9 7 0 8.638066 0.955713 -1.671392 10 6 0 -1.551097 -0.214868 -0.139027 11 6 0 -0.886725 -1.567970 0.262911 12 6 0 -1.421549 0.801590 1.018289 13 6 0 -3.028171 -0.455075 -0.473507 14 6 0 -0.802806 -2.519058 -0.932061 15 6 0 0.476092 -1.389262 0.874510 16 6 0 -3.962144 -0.883083 0.470043 17 6 0 -3.505828 -0.255422 -1.770190 18 6 0 2.646857 -0.972236 1.061827 19 6 0 -5.298109 -1.104220 0.181647 20 6 0 -4.838136 -0.464454 -2.111026 21 6 0 -3.125332 2.640826 1.368295 22 6 0 2.399013 -1.310575 2.369015 23 6 0 -5.713734 -0.885732 -1.123063 24 6 0 3.941204 -0.567678 0.495453 25 6 0 -2.673252 3.739745 -0.348561 26 6 0 5.121318 -0.598915 1.252625 27 6 0 4.005406 -0.137001 -0.837291 28 6 0 6.329456 -0.207885 0.701072 29 6 0 5.208888 0.255669 -1.400051 30 6 0 6.380259 0.223343 -0.632136 31 6 0 7.625026 0.627069 -1.205553 32 1 0 -1.531943 -2.012259 1.027367 33 1 0 -0.362451 1.029542 1.164165 34 1 0 -1.834800 0.404887 1.945659 35 1 0 -0.143715 -2.105462 -1.696712 36 1 0 -1.792614 -2.678750 -1.367351 37 1 0 -0.405891 -3.486465 -0.613703 38 1 0 -1.052405 1.228921 -1.322065 39 1 0 -2.797169 0.066028 -2.525145 40 1 0 -5.986651 -1.434897 0.949977 41 1 0 -5.197087 -0.306517 -3.121709 42 1 0 -3.540215 2.262363 2.292242 43 1 0 3.081813 -1.342847 3.205990 44 1 0 -2.693188 4.502176 -1.115171 45 1 0 5.103096 -0.938024 2.283142 46 1 0 3.093006 -0.114404 -1.422597 47 1 0 7.237087 -0.236655 1.294418 48 1 0 5.248625 0.589000 -2.431672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603976 4.267252 6.291342 0.000000 5 N 5.065636 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328563 8.708099 3.119141 4.800202 7 N 5.924183 4.724374 6.524997 2.776758 1.349319 8 N 7.146101 4.941302 6.337896 4.780573 2.188195 9 N 9.347200 12.836913 15.774153 9.533074 11.073327 10 C 3.855037 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663285 2.955943 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905839 14 C 3.915610 4.097601 6.379216 2.812164 5.019345 15 C 1.747907 4.142669 7.828809 3.018106 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249031 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249733 9.964283 4.387584 5.646043 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946993 3.786422 6.064076 4.199548 1.341379 22 C 1.711330 5.999790 10.139859 5.129214 5.858990 23 C 7.487970 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627161 11.121977 5.182228 6.599852 25 C 7.065184 5.348265 6.575775 4.016011 2.087414 26 C 4.701655 8.713964 12.424580 6.547429 7.723583 27 C 4.970653 8.055273 11.063223 4.902552 6.682767 28 C 6.075740 9.988513 13.527977 7.469164 8.741907 29 C 6.288124 9.417430 12.283775 6.072174 7.833911 30 C 6.762371 10.309691 13.468970 7.269220 8.795571 31 C 8.187134 11.699640 14.728090 8.494209 10.032635 32 H 2.769452 2.339242 6.064692 3.302164 4.100264 33 H 3.272999 3.889418 7.435485 2.587782 2.072561 34 H 3.395224 2.302452 6.348841 3.352500 2.058586 35 H 4.378015 4.953639 6.936591 2.522884 5.184639 36 H 4.785770 3.911479 5.444617 3.097261 5.164600 37 H 3.825241 4.606209 7.062938 3.842025 5.932258 38 H 5.199050 4.597063 6.386038 0.976439 2.440789 39 H 6.456634 4.490666 4.496179 2.321715 3.855015 40 H 6.931660 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450071 42 H 5.850910 3.408414 6.088302 4.873190 2.131038 43 H 2.446998 6.809603 11.099115 6.173009 6.681564 44 H 8.000531 6.350295 7.067632 4.610712 3.128576 45 H 4.433103 8.685795 12.660779 7.042573 7.965602 46 H 4.898828 7.437306 10.140937 3.976942 6.031737 47 H 6.776344 10.845246 14.520876 8.507259 9.645852 48 H 7.111679 9.897029 12.404838 6.229631 8.143583 6 7 8 9 10 6 N 0.000000 7 N 5.083132 0.000000 8 N 6.952936 2.253224 0.000000 9 N 7.606587 10.681244 12.678796 0.000000 10 C 3.224167 2.970455 4.485743 10.370027 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572222 2.424718 3.605066 10.414125 1.545752 13 C 4.664690 3.411212 4.380826 11.812127 1.533402 14 C 3.019109 5.375732 7.006759 10.087155 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515477 4.292292 4.646101 12.912483 2.575000 17 C 5.490906 3.698250 4.703215 12.204539 2.546233 18 C 1.376119 5.980594 7.747647 6.861637 4.431533 19 C 6.845331 5.212911 5.189190 14.208943 3.864437 20 C 6.825958 4.722364 5.238304 13.557957 3.841314 21 C 6.045938 2.196891 1.322757 12.266085 3.592384 22 C 2.313537 6.461602 7.933200 7.770891 4.805645 23 C 7.387939 5.367775 5.444552 14.479839 4.329657 24 C 2.451807 6.695901 8.596742 5.392259 5.540074 25 C 6.392524 1.322913 1.352326 11.723764 4.116078 26 C 3.740691 7.870481 9.662121 4.830555 6.826809 27 C 2.826851 6.505929 8.586358 4.832317 5.600747 28 C 4.874536 8.729449 10.589128 3.508878 7.925209 29 C 4.211455 7.516985 9.613730 3.510406 6.892676 30 C 5.067721 8.575629 10.571290 2.591161 7.958743 31 C 6.462399 9.707525 11.709300 1.162439 9.276183 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954641 2.728085 4.164348 9.436904 2.158644 34 H 4.049779 3.300329 3.916926 11.093574 2.193285 35 H 2.785946 5.282413 7.155233 9.300060 2.825146 36 H 4.056502 5.498391 6.956222 11.049925 2.763662 37 H 3.254027 6.380948 7.966989 10.131378 3.498595 38 H 3.777752 1.925353 4.054118 9.700613 1.932045 39 H 5.262237 3.551824 4.948275 11.501523 2.706502 40 H 7.577883 6.046854 5.739964 15.048885 4.727424 41 H 7.568124 5.301550 5.829056 13.968110 4.711478 42 H 6.396370 3.225999 2.151504 12.873549 4.000542 43 H 3.357286 7.318650 8.674084 7.742363 5.824546 44 H 7.097004 2.102349 2.148838 11.886299 4.950528 45 H 4.104014 8.277792 9.912144 5.632104 7.118157 46 H 2.444926 5.767863 7.928297 5.652853 4.819268 47 H 5.841529 9.676547 11.460762 3.490059 8.904349 48 H 4.841163 7.659317 9.815989 3.492966 7.220710 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824099 4.485282 17 C 3.565947 3.638283 1.396210 3.623925 4.912812 18 C 3.671426 4.438500 5.901750 4.274157 2.218382 19 C 4.436438 4.399977 2.450151 4.842506 5.822604 20 C 4.739934 4.802973 2.440806 4.679236 6.165203 21 C 4.893587 2.531437 3.603648 6.108205 5.427310 22 C 3.911266 4.569726 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178943 6.523633 24 C 4.935946 5.559440 7.037311 5.324594 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141741 26 C 6.165645 6.695180 8.331530 6.599624 4.727128 27 C 5.214505 5.811710 7.050157 5.366756 4.117581 28 C 7.356295 7.822899 9.434295 7.673187 5.973910 29 C 6.576291 7.078778 8.319422 6.637664 5.502616 30 C 7.537836 7.995403 9.434191 7.694617 6.303147 31 C 8.912042 9.317534 10.733011 9.000070 7.713592 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576367 34 H 2.760914 1.090029 2.831260 4.230335 3.115534 35 H 2.163581 4.177923 3.541199 1.090941 2.740125 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776472 3.743812 39 H 3.754064 3.871602 2.129349 3.632914 4.938599 40 H 5.147720 5.083965 3.426217 5.620474 6.463345 41 H 5.623712 5.711582 3.426257 5.385128 7.023323 42 H 5.082386 2.871509 3.911014 6.383692 5.610263 43 H 4.945876 5.446550 7.187401 5.796309 3.496818 44 H 6.481442 4.456799 5.009818 7.273568 6.979414 45 H 6.352647 6.870015 8.599410 6.907740 4.857677 46 H 4.559830 5.213269 6.203679 4.604382 3.708126 47 H 8.296549 8.725031 10.418675 8.649072 6.871381 48 H 7.039590 7.512566 8.569122 6.966252 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810997 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287554 6.816620 4.489373 4.968113 22 C 6.652306 7.287902 1.372822 8.004552 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909680 7.790310 1.469619 9.260198 9.158668 25 C 4.868459 4.321524 7.245380 5.534889 5.046612 26 C 9.121539 9.147843 2.509727 10.486505 10.512990 27 C 8.108490 7.569871 2.479904 9.408993 8.940798 28 C 10.316312 10.141114 3.778348 11.673624 11.519064 29 C 9.428777 8.737533 3.759335 10.712052 10.097859 30 C 10.459650 9.962885 4.270505 11.781721 11.336338 31 C 11.804689 11.180049 5.699206 13.112174 12.543593 32 H 2.737066 3.848249 4.306414 3.965323 4.814159 33 H 4.134940 4.488026 3.615734 5.466169 5.743749 34 H 2.891696 4.127453 4.771045 4.169371 5.121765 35 H 4.557350 3.838209 4.084242 5.576602 4.990206 36 H 3.362633 2.994980 5.340599 4.143313 3.838147 37 H 4.538617 4.624577 4.295116 5.499225 5.569499 38 H 4.017312 2.902305 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646620 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659545 4.779516 7.089176 4.344961 5.339373 43 H 7.570609 8.327176 2.219003 8.912165 9.579553 44 H 5.755359 4.870746 7.951390 6.316567 5.500904 45 H 9.244941 9.539865 2.743336 10.612680 10.879388 46 H 7.344937 6.609486 2.665950 8.600241 7.968656 47 H 11.248122 11.171499 4.654609 12.614360 12.548305 48 H 9.768585 8.819924 4.627223 10.996820 10.146691 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034214 8.842611 0.000000 24 C 7.809756 2.537811 9.794824 0.000000 25 C 2.087964 7.656293 5.589224 7.938343 0.000000 26 C 8.860955 3.027165 11.096148 1.402481 9.063282 27 C 7.964192 3.773351 9.752125 1.402074 7.737731 28 C 9.897138 4.409801 12.199400 2.423938 9.886064 29 C 9.100106 4.955238 10.985590 2.424430 8.681736 30 C 10.010105 5.216334 12.154658 2.801100 9.716561 31 C 11.236107 6.621421 13.424525 4.229821 10.792484 32 H 4.930144 4.212457 4.835368 5.685515 6.023397 33 H 3.204904 3.814905 6.126656 4.638937 3.869540 34 H 2.645420 4.587724 5.111642 6.034169 4.133730 35 H 6.388392 4.860807 5.730787 4.884356 6.510185 36 H 6.128441 5.779452 4.318539 6.387748 6.558242 37 H 6.990520 4.636658 5.932660 5.352269 7.578215 38 H 3.678117 5.655563 5.122436 5.609569 3.143103 39 H 4.679333 7.269673 3.373134 7.411563 4.271893 40 H 4.997365 8.505792 2.161842 9.976020 6.280265 41 H 5.756661 9.426395 2.144062 9.831604 5.516550 42 H 1.081221 6.931537 5.128255 8.198123 3.147717 43 H 7.601014 1.080641 9.813832 2.947279 8.460990 44 H 3.133524 8.476918 6.176837 8.503687 1.081383 45 H 9.019542 2.730977 11.340581 2.164020 9.448755 46 H 7.351741 4.035936 8.845526 2.145650 7.018387 47 H 10.754770 5.070998 13.190499 3.407457 10.803979 48 H 9.421937 5.897057 11.138250 3.408125 8.776257 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136430 8.072411 7.514962 8.387777 33 H 5.721138 4.944171 6.821093 6.181740 7.024300 34 H 7.062257 6.492030 8.281277 7.799332 8.611920 35 H 6.220036 4.672114 7.159058 5.857756 7.008487 36 H 7.680653 6.352833 8.737938 7.591634 8.703938 37 H 6.509314 5.543325 7.605434 6.793207 7.734006 38 H 6.934325 5.261387 7.787770 6.336962 7.532043 39 H 8.798643 7.011782 9.683944 8.086949 9.371948 40 H 11.143493 10.233282 12.379580 11.563769 12.577492 41 H 11.211145 9.483310 12.144322 10.562408 11.853845 42 H 9.180951 8.513948 10.297784 9.706011 10.541603 43 H 2.920385 4.319168 4.255578 5.319335 5.297538 44 H 9.627777 8.152935 10.338835 8.975343 10.043365 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341303 3.261744 0.000000 34 H 9.973354 2.603377 1.780094 0.000000 35 H 8.249927 3.058834 4.249789 4.735871 0.000000 36 H 9.982312 2.499366 4.712257 4.526216 1.776515 37 H 9.042515 2.476770 4.853558 4.871830 1.774490 38 H 8.699057 4.031752 2.587880 3.459652 3.476231 39 H 10.520372 4.305857 4.524070 4.585745 3.527390 40 H 13.934697 4.492634 6.144181 4.649092 6.449381 41 H 12.998069 5.792898 6.597535 6.122850 5.550080 42 H 11.814032 4.889321 3.590346 2.545345 6.820987 43 H 6.631973 5.145994 4.654056 5.368061 5.917947 44 H 11.022258 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837740 5.915711 7.074723 6.688137 46 H 4.597401 5.567255 4.465438 5.991500 3.809962 47 H 2.673269 8.950976 7.705401 9.117829 8.180192 48 H 2.674341 8.044104 6.678945 8.328855 6.072695 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811925 0.000000 39 H 3.143791 4.689565 2.417421 0.000000 40 H 4.950468 6.148082 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392287 7.163626 4.507817 5.346328 4.632112 43 H 6.816166 5.599039 6.648987 8.330262 9.345326 44 H 7.241570 8.324757 3.667312 4.655991 7.096518 45 H 7.994188 6.725713 7.455425 9.302791 11.180640 46 H 5.517989 4.926194 4.358791 5.995192 9.476971 47 H 9.725448 8.521579 8.815303 10.740901 13.282382 48 H 7.835178 7.203332 6.429907 8.063314 11.906433 41 42 43 44 45 41 H 0.000000 42 H 6.217334 0.000000 43 H 10.471578 7.594980 0.000000 44 H 5.780937 4.164694 9.283715 0.000000 45 H 11.649248 9.216799 2.258565 10.095859 0.000000 46 H 8.464604 7.965468 4.788843 7.408601 4.295500 47 H 13.195292 11.108149 4.705749 11.263792 2.454264 48 H 10.506712 10.117273 6.341163 8.950895 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322053628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 365 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3365 1631. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000562 -0.000002277 -0.000001619 2 9 0.000000307 -0.000001739 -0.000000370 3 9 -0.000000277 0.000000968 0.000000209 4 8 -0.000000194 0.000001057 0.000000476 5 7 -0.000000174 -0.000000786 0.000002586 6 7 0.000000018 -0.000000192 -0.000001208 7 7 -0.000000014 0.000000188 0.000002769 8 7 0.000000081 -0.000001025 0.000004116 9 7 -0.000000358 0.000001840 -0.000000462 10 6 -0.000000137 -0.000000008 0.000000161 11 6 0.000000085 -0.000000300 -0.000001218 12 6 0.000000152 -0.000001037 0.000001005 13 6 -0.000000159 0.000000252 0.000000224 14 6 -0.000000070 0.000000801 -0.000002060 15 6 0.000000162 -0.000000796 -0.000001207 16 6 0.000000170 -0.000000560 -0.000000204 17 6 -0.000000155 0.000001432 0.000000585 18 6 0.000000241 -0.000000870 -0.000001115 19 6 0.000000152 -0.000000399 -0.000000014 20 6 -0.000000343 0.000001706 0.000000384 21 6 0.000000148 -0.000001310 0.000002850 22 6 0.000000380 -0.000002104 -0.000001446 23 6 -0.000000105 0.000000740 0.000000362 24 6 0.000000138 -0.000000307 -0.000001057 25 6 -0.000000436 0.000000417 0.000003925 26 6 0.000000345 -0.000000930 -0.000001284 27 6 -0.000000127 0.000000948 -0.000000807 28 6 0.000000098 -0.000000373 -0.000001249 29 6 -0.000000126 0.000001487 -0.000000515 30 6 -0.000000098 0.000000815 -0.000000749 31 6 -0.000000261 0.000001388 -0.000000602 32 1 0.000000290 -0.000001010 -0.000001504 33 1 0.000000177 -0.000001071 0.000001076 34 1 0.000000320 -0.000001828 0.000000727 35 1 -0.000000189 0.000001509 -0.000001811 36 1 -0.000000095 0.000001146 -0.000002045 37 1 0.000000050 0.000000519 -0.000003019 38 1 -0.000000278 0.000001176 0.000001346 39 1 -0.000000427 0.000002163 0.000000570 40 1 0.000000218 -0.000001127 -0.000000245 41 1 -0.000000519 0.000002598 0.000000627 42 1 0.000000338 -0.000002212 0.000002618 43 1 0.000000586 -0.000002789 -0.000001662 44 1 -0.000000354 0.000000872 0.000004591 45 1 0.000000401 -0.000001885 -0.000001612 46 1 -0.000000272 0.000001408 -0.000000543 47 1 0.000000199 -0.000000904 -0.000001333 48 1 -0.000000449 0.000002407 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004591 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000038 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -2.23D-11 DEPred=-2.22D-12 R= 1.00D+01 Trust test= 1.00D+01 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.13657059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63845 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 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1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 -0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 -0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 -0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 -0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 -0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 -0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 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0.00000 -0.98961 D11 1.09528 0.00000 0.00000 0.00000 0.00000 1.09528 D12 -3.12681 -0.00000 0.00000 0.00000 0.00000 -3.12680 D13 2.10345 -0.00000 0.00000 0.00000 0.00000 2.10345 D14 -2.09485 0.00000 0.00000 0.00000 0.00000 -2.09485 D15 -0.03375 -0.00000 0.00000 0.00000 0.00000 -0.03375 D16 -0.00619 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D17 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D18 -3.10328 0.00000 0.00000 -0.00000 -0.00000 -3.10328 D19 0.04556 0.00000 0.00000 -0.00000 -0.00000 0.04556 D20 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00668 D21 -3.12327 0.00000 0.00000 0.00000 0.00000 -3.12327 D22 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D23 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D24 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 D27 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D30 -0.91555 0.00000 0.00000 -0.00000 -0.00000 -0.91556 D31 1.25025 -0.00000 0.00000 -0.00000 -0.00000 1.25025 D32 -2.98393 0.00000 0.00000 -0.00000 -0.00000 -2.98393 D33 -2.98615 0.00000 0.00000 -0.00000 -0.00000 -2.98615 D34 -0.82035 0.00000 0.00000 -0.00000 -0.00000 -0.82035 D35 1.22866 0.00000 0.00000 -0.00000 -0.00000 1.22865 D36 1.18097 -0.00000 0.00000 -0.00000 -0.00000 1.18097 D37 -2.93641 -0.00000 0.00000 -0.00000 -0.00000 -2.93641 D38 -0.88741 -0.00000 0.00000 -0.00000 -0.00000 -0.88741 D39 1.16969 0.00000 0.00000 0.00000 0.00000 1.16969 D40 -0.91474 0.00000 0.00000 0.00000 0.00000 -0.91474 D41 -3.01566 0.00000 0.00000 0.00000 0.00000 -3.01566 D42 -3.06226 0.00000 0.00000 0.00000 0.00000 -3.06226 D43 1.13650 0.00000 0.00000 0.00000 0.00000 1.13650 D44 -0.96442 0.00000 0.00000 0.00000 0.00000 -0.96442 D45 -0.95674 0.00000 0.00000 0.00000 0.00000 -0.95673 D46 -3.04116 0.00000 0.00000 0.00000 0.00000 -3.04116 D47 1.14110 -0.00000 0.00000 0.00000 0.00000 1.14110 D48 -3.09023 -0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 -0.00000 0.00000 0.00000 0.00000 0.05674 D50 1.13269 0.00000 0.00000 0.00000 0.00000 1.13269 D51 -2.00353 0.00000 0.00000 0.00000 0.00000 -2.00353 D52 -0.97995 -0.00000 0.00000 0.00000 0.00000 -0.97995 D53 2.16703 -0.00000 0.00000 0.00000 0.00000 2.16703 D54 1.12570 0.00000 0.00000 0.00000 0.00000 1.12570 D55 -0.97618 0.00000 0.00000 0.00000 0.00000 -0.97618 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.06771 -0.00000 0.00000 0.00000 0.00000 -1.06771 D58 3.11360 -0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02361 -0.00000 0.00000 0.00000 0.00000 1.02361 D60 -3.11752 0.00000 0.00000 0.00000 0.00000 -3.11752 D61 1.06379 0.00000 0.00000 0.00000 0.00000 1.06379 D62 -1.02620 0.00000 0.00000 0.00000 0.00000 -1.02620 D63 1.92719 0.00000 0.00000 -0.00000 -0.00000 1.92719 D64 -1.24111 -0.00000 0.00000 -0.00000 -0.00000 -1.24111 D65 -2.17870 0.00000 0.00000 -0.00000 -0.00000 -2.17870 D66 0.93619 -0.00000 0.00000 -0.00000 -0.00000 0.93619 D67 -0.11111 0.00000 0.00000 -0.00000 -0.00000 -0.11111 D68 3.00378 -0.00000 0.00000 -0.00000 -0.00000 3.00378 D69 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D70 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D71 3.13620 0.00000 0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 0.00000 0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D74 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D75 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 -0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D85 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D86 -3.13558 -0.00000 0.00000 0.00000 0.00000 -3.13558 D87 3.13901 0.00000 0.00000 -0.00000 -0.00000 3.13901 D88 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D89 -3.04735 0.00000 0.00000 0.00003 0.00003 -3.04732 D90 0.09482 0.00000 0.00000 0.00003 0.00003 0.09486 D91 0.09873 0.00000 0.00000 0.00003 0.00003 0.09877 D92 -3.04228 0.00000 0.00000 0.00003 0.00003 -3.04224 D93 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 -0.00000 0.00000 0.00000 0.00000 -3.13666 D102 0.01224 -0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00000 0.00000 -3.12992 D105 3.13753 0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14008 D109 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 -0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 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 0.000019 0.000004 NO Predicted change in Energy=-4.006957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709267 2.571370 2 9 0 -3.564334 -1.101370 1.742726 3 9 0 -7.000656 -1.092425 -1.427739 4 8 0 -0.861640 0.273324 -1.259790 5 7 0 -2.120095 2.033938 0.719855 6 7 0 1.546553 -1.026233 0.237138 7 7 0 -1.816557 2.732713 -0.393806 8 7 0 -3.499015 3.732988 0.722351 9 7 0 8.638069 0.955705 -1.671395 10 6 0 -1.551098 -0.214866 -0.139026 11 6 0 -0.886724 -1.567966 0.262917 12 6 0 -1.421552 0.801594 1.018288 13 6 0 -3.028170 -0.455076 -0.473507 14 6 0 -0.802804 -2.519058 -0.932052 15 6 0 0.476093 -1.389255 0.874515 16 6 0 -3.962145 -0.883082 0.470042 17 6 0 -3.505825 -0.255428 -1.770191 18 6 0 2.646858 -0.972232 1.061830 19 6 0 -5.298108 -1.104223 0.181645 20 6 0 -4.838133 -0.464464 -2.111030 21 6 0 -3.125336 2.640830 1.368291 22 6 0 2.399014 -1.310563 2.369020 23 6 0 -5.713731 -0.885740 -1.123067 24 6 0 3.941206 -0.567677 0.495454 25 6 0 -2.673260 3.739745 -0.348568 26 6 0 5.121326 -0.598950 1.252614 27 6 0 4.005401 -0.136967 -0.837280 28 6 0 6.329464 -0.207922 0.701060 29 6 0 5.208883 0.255701 -1.400042 30 6 0 6.380260 0.223340 -0.632138 31 6 0 7.625028 0.627063 -1.205555 32 1 0 -1.531942 -2.012253 1.027374 33 1 0 -0.362455 1.029549 1.164164 34 1 0 -1.834803 0.404893 1.945658 35 1 0 -0.143713 -2.105464 -1.696704 36 1 0 -1.792612 -2.678753 -1.367341 37 1 0 -0.405889 -3.486464 -0.613691 38 1 0 -1.052407 1.228920 -1.322068 39 1 0 -2.797166 0.066020 -2.525146 40 1 0 -5.986651 -1.434899 0.949974 41 1 0 -5.197082 -0.306531 -3.121714 42 1 0 -3.540218 2.262369 2.292239 43 1 0 3.081814 -1.342829 3.205995 44 1 0 -2.693197 4.502174 -1.115180 45 1 0 5.103109 -0.938089 2.283122 46 1 0 3.092996 -0.114344 -1.422578 47 1 0 7.237100 -0.236720 1.294396 48 1 0 5.248616 0.589058 -2.431654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603974 4.267252 6.291343 0.000000 5 N 5.065633 3.600312 6.181114 2.932996 0.000000 6 N 2.560129 5.328565 8.708098 3.119140 4.800206 7 N 5.924181 4.724371 6.524996 2.776759 1.349319 8 N 7.146098 4.941301 6.337901 4.780576 2.188195 9 N 9.347199 12.836915 15.774153 9.533075 11.073335 10 C 3.855037 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361180 2.389481 3.834542 12 C 3.663283 2.955942 6.379401 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905840 14 C 3.915611 4.097600 6.379213 2.812165 5.019345 15 C 1.747908 4.142670 7.828809 3.018106 4.299112 16 C 5.222583 1.351158 3.588585 3.733996 3.458983 17 C 6.249031 3.613811 3.609942 2.744413 3.655376 18 C 2.535926 6.249736 9.964283 4.387583 5.646048 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652273 21 C 5.946990 3.786420 6.064081 4.199550 1.341379 22 C 1.711330 5.999794 10.139860 5.129213 5.858992 23 C 7.487972 3.588757 1.338551 4.990483 4.983483 24 C 3.976784 7.627164 11.121976 5.182228 6.599858 25 C 7.065182 5.348263 6.575776 4.016014 2.087414 26 C 4.701655 8.713972 12.424582 6.547436 7.723608 27 C 4.970653 8.055271 11.063219 4.902544 6.682755 28 C 6.075740 9.988521 13.527979 7.469170 8.741930 29 C 6.288124 9.417429 12.283772 6.072169 7.833902 30 C 6.762370 10.309694 13.468969 7.269220 8.795579 31 C 8.187133 11.699643 14.728089 8.494210 10.032643 32 H 2.769453 2.339242 6.064692 3.302164 4.100263 33 H 3.272997 3.889419 7.435485 2.587782 2.072561 34 H 3.395222 2.302452 6.348843 3.352500 2.058586 35 H 4.378015 4.953638 6.936588 2.522885 5.184640 36 H 4.785772 3.911477 5.444613 3.097263 5.164600 37 H 3.825243 4.606207 7.062934 3.842026 5.932259 38 H 5.199049 4.597063 6.386037 0.976439 2.440791 39 H 6.456633 4.490666 4.496179 2.321715 3.855017 40 H 6.931662 2.570471 2.607492 5.836680 5.199619 41 H 8.349399 5.192342 2.596162 4.753846 5.450073 42 H 5.850907 3.408414 6.088309 4.873191 2.131038 43 H 2.446998 6.809606 11.099117 6.173007 6.681565 44 H 8.000529 6.350292 7.067632 4.610714 3.128576 45 H 4.433103 8.685807 12.660783 7.042583 7.965640 46 H 4.898828 7.437298 10.140931 3.976925 6.031705 47 H 6.776344 10.845257 14.520880 8.507268 9.645885 48 H 7.111679 9.897024 12.404833 6.229621 8.143562 6 7 8 9 10 6 N 0.000000 7 N 5.083137 0.000000 8 N 6.952940 2.253224 0.000000 9 N 7.606587 10.681255 12.678806 0.000000 10 C 3.224168 2.970455 4.485744 10.370029 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572226 2.424718 3.605066 10.414130 1.545752 13 C 4.664690 3.411210 4.380828 11.812128 1.533402 14 C 3.019108 5.375733 7.006760 10.087154 2.549144 15 C 1.297660 4.884210 6.485524 8.865571 2.552638 16 C 5.515477 4.292290 4.646101 12.912485 2.575000 17 C 5.490905 3.698250 4.703220 12.204539 2.546233 18 C 1.376119 5.980600 7.747651 6.861636 4.431534 19 C 6.845331 5.212909 5.189192 14.208944 3.864437 20 C 6.825957 4.722363 5.238309 13.557956 3.841314 21 C 6.045942 2.196891 1.322757 12.266093 3.592385 22 C 2.313537 6.461605 7.933201 7.770889 4.805646 23 C 7.387938 5.367774 5.444556 14.479839 4.329657 24 C 2.451807 6.695909 8.596749 5.392258 5.540076 25 C 6.392528 1.322913 1.352326 11.723775 4.116078 26 C 3.740690 7.870508 9.662150 4.830555 6.826816 27 C 2.826853 6.505916 8.586342 4.832317 5.600742 28 C 4.874535 8.729475 10.589156 3.508878 7.925216 29 C 4.211457 7.516975 9.613718 3.510406 6.892673 30 C 5.067721 8.575639 10.571299 2.591160 7.958745 31 C 6.462399 9.707535 11.709309 1.162439 9.276185 32 H 3.327738 4.961397 6.080313 10.932577 2.142768 33 H 2.954645 2.728086 4.164348 9.436910 2.158644 34 H 4.049781 3.300329 3.916925 11.093579 2.193285 35 H 2.785944 5.282416 7.155236 9.300059 2.825147 36 H 4.056501 5.498392 6.956224 11.049924 2.763662 37 H 3.254025 6.380948 7.966990 10.131376 3.498595 38 H 3.777754 1.925355 4.054121 9.700618 1.932044 39 H 5.262235 3.551825 4.948281 11.501522 2.706502 40 H 7.577883 6.046852 5.739966 15.048887 4.727424 41 H 7.568122 5.301550 5.829063 13.968109 4.711478 42 H 6.396373 3.225999 2.151504 12.873556 4.000543 43 H 3.357286 7.318651 8.674083 7.742361 5.824546 44 H 7.097009 2.102349 2.148839 11.886312 4.950528 45 H 4.104011 8.277832 9.912189 5.632104 7.118168 46 H 2.444930 5.767827 7.928260 5.652853 4.819255 47 H 5.841528 9.676584 11.460803 3.490058 8.904359 48 H 4.841165 7.659293 9.815961 3.492966 7.220703 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394913 3.824097 4.485283 17 C 3.565947 3.638284 1.396210 3.623924 4.912811 18 C 3.671426 4.438504 5.901751 4.274156 2.218382 19 C 4.436437 4.399977 2.450150 4.842504 5.822604 20 C 4.739934 4.802974 2.440806 4.679234 6.165202 21 C 4.893588 2.531437 3.603650 6.108206 5.427310 22 C 3.911266 4.569728 6.185964 4.754911 2.436670 23 C 5.068173 5.084811 2.796362 5.178940 6.523633 24 C 4.935946 5.559445 7.037312 5.324592 3.581297 25 C 5.633598 3.473874 4.211662 6.558329 6.141743 26 C 6.165643 6.695199 8.331535 6.599613 4.727127 27 C 5.214507 5.811700 7.050152 5.366765 4.117583 28 C 7.356294 7.822916 9.434300 7.673177 5.973909 29 C 6.576293 7.078770 8.319418 6.637671 5.502617 30 C 7.537836 7.995409 9.434192 7.694615 6.303147 31 C 8.912042 9.317540 10.733012 9.000068 7.713592 32 H 1.094573 2.816026 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576368 34 H 2.760913 1.090029 2.831260 4.230334 3.115534 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219037 2.407518 2.731215 3.776473 3.743812 39 H 3.754064 3.871603 2.129349 3.632913 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623711 5.711583 3.426258 5.385125 7.023322 42 H 5.082386 2.871508 3.911017 6.383693 5.610263 43 H 4.945876 5.446551 7.187402 5.796310 3.496818 44 H 6.481443 4.456799 5.009818 7.273570 6.979415 45 H 6.352643 6.870043 8.599419 6.907721 4.857674 46 H 4.559834 5.213244 6.203669 4.604402 3.708129 47 H 8.296547 8.725056 10.418682 8.649058 6.871380 48 H 7.039593 7.512551 8.569116 6.966267 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731629 4.287558 6.816624 4.489375 4.968118 22 C 6.652308 7.287902 1.372822 8.004554 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909682 7.790309 1.469619 9.260199 9.158668 25 C 4.868458 4.321526 7.245385 5.534888 5.046614 26 C 9.121545 9.147846 2.509726 10.486510 10.512992 27 C 8.108487 7.569866 2.479904 9.408989 8.940793 28 C 10.316318 10.141117 3.778347 11.673628 11.519066 29 C 9.428775 8.737529 3.759335 10.712049 10.097855 30 C 10.459652 9.962885 4.270504 11.781722 11.336337 31 C 11.804691 11.180049 5.699206 13.112175 12.543591 32 H 2.737066 3.848249 4.306414 3.965323 4.814159 33 H 4.134940 4.488027 3.615739 5.466169 5.743750 34 H 2.891696 4.127454 4.771049 4.169372 5.121766 35 H 4.557348 3.838207 4.084240 5.576600 4.990203 36 H 3.362630 2.994978 5.340597 4.143309 3.838144 37 H 4.538615 4.624575 4.295114 5.499222 5.569497 38 H 4.017310 2.902303 4.920630 5.072542 4.221579 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084099 42 H 3.659547 4.779521 7.089179 4.344966 5.339380 43 H 7.570612 8.327176 2.219003 8.912167 9.579553 44 H 5.755358 4.870747 7.951395 6.316566 5.500905 45 H 9.244950 9.539870 2.743335 10.612687 10.879392 46 H 7.344929 6.609477 2.665950 8.600234 7.968648 47 H 11.248130 11.171504 4.654609 12.614366 12.548309 48 H 9.768580 8.819917 4.627223 10.996815 10.146685 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034218 8.842612 0.000000 24 C 7.809762 2.537811 9.794824 0.000000 25 C 2.087964 7.656296 5.589225 7.938351 0.000000 26 C 8.860981 3.027166 11.096151 1.402481 9.063312 27 C 7.964177 3.773349 9.752121 1.402074 7.737716 28 C 9.897163 4.409801 12.199403 2.423938 9.886093 29 C 9.100095 4.955237 10.985587 2.424430 8.681724 30 C 10.010112 5.216333 12.154658 2.801100 9.716571 31 C 11.236115 6.621420 13.424525 4.229820 10.792495 32 H 4.930143 4.212458 4.835368 5.685515 6.023396 33 H 3.204904 3.814907 6.126656 4.638944 3.869540 34 H 2.645420 4.587726 5.111643 6.034174 4.133730 35 H 6.388394 4.860807 5.730784 4.884353 6.510188 36 H 6.128442 5.779452 4.318535 6.387746 6.558243 37 H 6.990521 4.636657 5.932657 5.352266 7.578216 38 H 3.678119 5.655564 5.122434 5.609573 3.143105 39 H 4.679337 7.269672 3.373134 7.411561 4.271897 40 H 4.997367 8.505794 2.161842 9.976022 6.280264 41 H 5.756666 9.426395 2.144062 9.831602 5.516553 42 H 1.081221 6.931538 5.128261 8.198128 3.147717 43 H 7.601014 1.080641 9.813833 2.947278 8.460990 44 H 3.133524 8.476921 6.176837 8.503696 1.081383 45 H 9.019583 2.730978 11.340586 2.164019 9.448800 46 H 7.351707 4.035934 8.845519 2.145650 7.018348 47 H 10.754806 5.070999 13.190504 3.407457 10.804020 48 H 9.421913 5.897055 11.138244 3.408125 8.776229 26 27 28 29 30 26 C 0.000000 27 C 2.413789 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717669 2.451707 2.452242 1.428722 32 H 6.805449 6.136432 8.072409 7.514964 8.387777 33 H 5.721161 4.944159 6.821113 6.181731 7.024307 34 H 7.062275 6.492021 8.281293 7.799325 8.611925 35 H 6.220024 4.672124 7.159048 5.857764 7.008485 36 H 7.680643 6.352841 8.737929 7.591641 8.703936 37 H 6.509296 5.543339 7.605419 6.793218 7.734004 38 H 6.934340 5.261377 7.787784 6.336954 7.532048 39 H 8.798646 7.011776 9.683946 8.086944 9.371946 40 H 11.143498 10.233280 12.379585 11.563767 12.577493 41 H 11.211146 9.483305 12.144323 10.562404 11.853844 42 H 9.180975 8.513934 10.297806 9.706000 10.541609 43 H 2.920387 4.319165 4.255578 5.319332 5.297537 44 H 9.627808 8.152919 10.338866 8.975331 10.043375 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341310 3.261743 0.000000 34 H 9.973359 2.603375 1.780094 0.000000 35 H 8.249926 3.058834 4.249791 4.735871 0.000000 36 H 9.982311 2.499366 4.712257 4.526214 1.776515 37 H 9.042513 2.476770 4.853559 4.871829 1.774490 38 H 8.699062 4.031752 2.587881 3.459652 3.476233 39 H 10.520371 4.305858 4.524071 4.585746 3.527389 40 H 13.934698 4.492634 6.144181 4.649093 6.449379 41 H 12.998067 5.792898 6.597536 6.122851 5.550077 42 H 11.814038 4.889320 3.590345 2.545344 6.820988 43 H 6.631971 5.145995 4.654056 5.368063 5.917947 44 H 11.022269 6.955344 4.763076 5.185874 7.106260 45 H 4.580463 6.837735 5.915746 7.074750 6.688118 46 H 4.597401 5.567259 4.465408 5.991479 3.809986 47 H 2.673269 8.950973 7.705429 9.117852 8.180177 48 H 2.674340 8.044107 6.678927 8.328841 6.072711 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811926 0.000000 39 H 3.143791 4.689564 2.417419 0.000000 40 H 4.950464 6.148079 6.050196 4.949954 0.000000 41 H 4.505073 6.273570 4.772281 2.500857 4.298288 42 H 6.392288 7.163625 4.507819 5.346333 4.632116 43 H 6.816166 5.599040 6.648987 8.330260 9.345329 44 H 7.241571 8.324759 3.667314 4.655994 7.096516 45 H 7.994170 6.725682 7.455447 9.302796 11.180647 46 H 5.518007 4.926225 4.358764 5.995181 9.476965 47 H 9.725434 8.521556 8.815323 10.740905 13.282389 48 H 7.835192 7.203353 6.429891 8.063306 11.906429 41 42 43 44 45 41 H 0.000000 42 H 6.217341 0.000000 43 H 10.471577 7.594979 0.000000 44 H 5.780939 4.164694 9.283715 0.000000 45 H 11.649251 9.216838 2.258571 10.095905 0.000000 46 H 8.464596 7.965436 4.788840 7.408561 4.295500 47 H 13.195294 11.108183 4.705751 11.263836 2.454265 48 H 10.506706 10.117250 6.341159 8.950865 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320423431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 365 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000450 -0.000002420 -0.000001587 2 9 0.000000351 -0.000001759 -0.000000241 3 9 -0.000000140 0.000000993 0.000000269 4 8 -0.000000283 0.000001179 0.000000467 5 7 0.000000276 -0.000000759 0.000001988 6 7 0.000000116 -0.000000220 -0.000000965 7 7 -0.000000393 0.000000399 0.000002989 8 7 -0.000000157 -0.000000615 0.000003844 9 7 -0.000000341 0.000001864 -0.000000494 10 6 0.000000077 0.000000048 0.000000194 11 6 0.000000151 -0.000000235 -0.000001203 12 6 0.000000091 -0.000001004 0.000001008 13 6 0.000000103 0.000000341 0.000000098 14 6 -0.000000027 0.000000811 -0.000002044 15 6 0.000000264 -0.000000709 -0.000001321 16 6 0.000000115 -0.000000644 0.000000111 17 6 -0.000000411 0.000001464 0.000000241 18 6 0.000000283 -0.000000847 -0.000001339 19 6 -0.000000145 -0.000000420 -0.000000171 20 6 -0.000000338 0.000001674 0.000000525 21 6 0.000000132 -0.000001504 0.000003141 22 6 0.000000453 -0.000001993 -0.000001603 23 6 -0.000000087 0.000000788 0.000000147 24 6 0.000000043 -0.000000322 -0.000001141 25 6 0.000000029 -0.000000005 0.000003855 26 6 0.000000081 -0.000000928 -0.000001378 27 6 -0.000000147 0.000000843 -0.000000540 28 6 0.000000100 -0.000000402 -0.000001087 29 6 -0.000000360 0.000001435 -0.000000560 30 6 -0.000000160 0.000000827 -0.000000797 31 6 -0.000000040 0.000001431 -0.000000653 32 1 0.000000223 -0.000001054 -0.000001462 33 1 0.000000115 -0.000001098 0.000001049 34 1 0.000000291 -0.000001892 0.000000825 35 1 -0.000000196 0.000001514 -0.000001803 36 1 -0.000000145 0.000001133 -0.000002067 37 1 0.000000053 0.000000517 -0.000003023 38 1 -0.000000247 0.000001067 0.000001401 39 1 -0.000000429 0.000002149 0.000000626 40 1 0.000000237 -0.000001131 -0.000000202 41 1 -0.000000471 0.000002591 0.000000722 42 1 0.000000206 -0.000002291 0.000002878 43 1 0.000000591 -0.000002783 -0.000001622 44 1 -0.000000406 0.000000903 0.000004623 45 1 0.000000428 -0.000001853 -0.000001583 46 1 -0.000000190 0.000001388 -0.000000534 47 1 0.000000256 -0.000000867 -0.000001310 48 1 -0.000000407 0.000002397 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004623 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000053 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 2.14D-11 DEPred=-4.01D-12 R=-5.33D+00 Trust test=-5.33D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.17986205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529091D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63845 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94538 0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 -0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 -0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 -0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 -0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 -0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 -0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 -0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 -0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 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0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 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 0.000050 0.000004 NO Predicted change in Energy=-2.033494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709264 2.571362 2 9 0 -3.564335 -1.101391 1.742718 3 9 0 -7.000653 -1.092414 -1.427752 4 8 0 -0.861641 0.273346 -1.259778 5 7 0 -2.120106 2.033934 0.719880 6 7 0 1.546558 -1.026233 0.237131 7 7 0 -1.816563 2.732724 -0.393770 8 7 0 -3.499044 3.732969 0.722377 9 7 0 8.638081 0.955667 -1.671410 10 6 0 -1.551099 -0.214859 -0.139021 11 6 0 -0.886721 -1.567962 0.262907 12 6 0 -1.421558 0.801590 1.018304 13 6 0 -3.028170 -0.455069 -0.473507 14 6 0 -0.802797 -2.519039 -0.932074 15 6 0 0.476096 -1.389253 0.874507 16 6 0 -3.962145 -0.883089 0.470036 17 6 0 -3.505823 -0.255406 -1.770189 18 6 0 2.646861 -0.972228 1.061825 19 6 0 -5.298108 -1.104229 0.181634 20 6 0 -4.838130 -0.464440 -2.111032 21 6 0 -3.125361 2.640808 1.368311 22 6 0 2.399014 -1.310557 2.369015 23 6 0 -5.713729 -0.885731 -1.123075 24 6 0 3.941210 -0.567679 0.495449 25 6 0 -2.673276 3.739746 -0.348532 26 6 0 5.121315 -0.598865 1.252638 27 6 0 4.005424 -0.137062 -0.837313 28 6 0 6.329455 -0.207847 0.701081 29 6 0 5.208908 0.255596 -1.400077 30 6 0 6.380270 0.223319 -0.632147 31 6 0 7.625039 0.627033 -1.205567 32 1 0 -1.531936 -2.012260 1.027359 33 1 0 -0.362462 1.029548 1.164183 34 1 0 -1.834808 0.404879 1.945670 35 1 0 -0.143712 -2.105432 -1.696723 36 1 0 -1.792605 -2.678736 -1.367361 37 1 0 -0.405874 -3.486446 -0.613725 38 1 0 -1.052407 1.228942 -1.322044 39 1 0 -2.797164 0.066053 -2.525139 40 1 0 -5.986650 -1.434915 0.949959 41 1 0 -5.197078 -0.306495 -3.121714 42 1 0 -3.540249 2.262334 2.292251 43 1 0 3.081812 -1.342827 3.205991 44 1 0 -2.693214 4.502183 -1.115136 45 1 0 5.103085 -0.937923 2.283172 46 1 0 3.093031 -0.114503 -1.422632 47 1 0 7.237079 -0.236578 1.294440 48 1 0 5.248654 0.588880 -2.431713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675494 0.000000 4 O 4.603966 4.267252 6.291342 0.000000 5 N 5.065622 3.600314 6.181110 2.932994 0.000000 6 N 2.560129 5.328571 8.708101 3.119145 4.800218 7 N 5.924167 4.724375 6.524997 2.776758 1.349319 8 N 7.146089 4.941295 6.337874 4.780568 2.188195 9 N 9.347201 12.836928 15.774156 9.533086 11.073369 10 C 3.855029 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094697 6.361182 2.389480 3.834543 12 C 3.663272 2.955944 6.379399 2.404622 1.447652 13 C 5.009698 2.369991 4.134902 2.417159 2.905837 14 C 3.915617 4.097600 6.379214 2.812164 5.019344 15 C 1.747908 4.142673 7.828811 3.018104 4.299114 16 C 5.222581 1.351158 3.588586 3.733996 3.458982 17 C 6.249027 3.613812 3.609941 2.744412 3.655371 18 C 2.535927 6.249741 9.964284 4.387583 5.646053 19 C 6.528530 2.333015 2.342845 4.863910 4.498608 20 C 7.393880 4.108485 2.353237 4.132968 4.652268 21 C 5.946982 3.786414 6.064059 4.199543 1.341379 22 C 1.711330 5.999794 10.139860 5.129207 5.858985 23 C 7.487970 3.588757 1.338551 4.990482 4.983478 24 C 3.976784 7.627171 11.121979 5.182232 6.599872 25 C 7.065170 5.348263 6.575764 4.016008 2.087414 26 C 4.701655 8.713967 12.424579 6.547423 7.723576 27 C 4.970654 8.055293 11.063229 4.902574 6.682827 28 C 6.075740 9.988519 13.527977 7.469162 8.741911 29 C 6.288125 9.417450 12.283781 6.072196 7.833974 30 C 6.762372 10.309704 13.468973 7.269229 8.795606 31 C 8.187136 11.699655 14.728093 8.494220 10.032675 32 H 2.769453 2.339245 6.064697 3.302164 4.100265 33 H 3.272984 3.889420 7.435484 2.587780 2.072560 34 H 3.395212 2.302455 6.348843 3.352500 2.058586 35 H 4.378023 4.953636 6.936583 2.522881 5.184636 36 H 4.785776 3.911475 5.444614 3.097266 5.164600 37 H 3.825254 4.606212 7.062940 3.842024 5.932259 38 H 5.199036 4.597064 6.386039 0.976439 2.440788 39 H 6.456629 4.490667 4.496179 2.321715 3.855012 40 H 6.931662 2.570470 2.607493 5.836679 5.199618 41 H 8.349397 5.192342 2.596162 4.753845 5.450066 42 H 5.850902 3.408403 6.088280 4.873184 2.131038 43 H 2.446997 6.809606 11.099116 6.173001 6.681558 44 H 8.000516 6.350293 7.067622 4.610710 3.128576 45 H 4.433104 8.685792 12.660777 7.042558 7.965569 46 H 4.898830 7.437332 10.140946 3.976981 6.031826 47 H 6.776344 10.845247 14.520874 8.507251 9.645841 48 H 7.111680 9.897053 12.404846 6.229662 8.143669 6 7 8 9 10 6 N 0.000000 7 N 5.083146 0.000000 8 N 6.952954 2.253224 0.000000 9 N 7.606586 10.681286 12.678857 0.000000 10 C 3.224174 2.970457 4.485738 10.370040 0.000000 11 C 2.492986 4.448790 5.927497 10.041520 1.560074 12 C 3.572238 2.424718 3.605066 10.414156 1.545752 13 C 4.664694 3.411213 4.380813 11.812136 1.533402 14 C 3.019103 5.375733 7.006751 10.087140 2.549144 15 C 1.297660 4.884210 6.485525 8.865571 2.552637 16 C 5.515482 4.292294 4.646088 12.912494 2.575000 17 C 5.490908 3.698250 4.703198 12.204543 2.546233 18 C 1.376119 5.980601 7.747662 6.861637 4.431536 19 C 6.845335 5.212912 5.189173 14.208952 3.864437 20 C 6.825959 4.722363 5.238282 13.557959 3.841314 21 C 6.045956 2.196891 1.322757 12.266139 3.592379 22 C 2.313537 6.461593 7.933200 7.770893 4.805641 23 C 7.387941 5.367775 5.444531 14.479844 4.329656 24 C 2.451807 6.695918 8.596770 5.392259 5.540080 25 C 6.392539 1.322913 1.352326 11.723818 4.116076 26 C 3.740693 7.870469 9.662119 4.830556 6.826806 27 C 2.826849 6.505992 8.586432 4.832317 5.600768 28 C 4.874537 8.729448 10.589140 3.508879 7.925210 29 C 4.211454 7.517051 9.613811 3.510406 6.892698 30 C 5.067721 8.575663 10.571339 2.591161 7.958755 31 C 6.462399 9.707564 11.709357 1.162439 9.276196 32 H 3.327737 4.961400 6.080312 10.932575 2.142769 33 H 2.954660 2.728082 4.164351 9.436939 2.158644 34 H 4.049793 3.300329 3.916926 11.093604 2.193286 35 H 2.785943 5.282411 7.155224 9.300047 2.825144 36 H 4.056498 5.498396 6.956213 11.049912 2.763664 37 H 3.254013 6.380948 7.966984 10.131348 3.498595 38 H 3.777759 1.925353 4.054114 9.700634 1.932045 39 H 5.262238 3.551823 4.948259 11.501526 2.706502 40 H 7.577887 6.046855 5.739949 15.048895 4.727424 41 H 7.568123 5.301548 5.829033 13.968109 4.711478 42 H 6.396389 3.225999 2.151504 12.873605 4.000536 43 H 3.357286 7.318639 8.674083 7.742367 5.824541 44 H 7.097019 2.102349 2.148838 11.886356 4.950527 45 H 4.104018 8.277752 9.912110 5.632104 7.118145 46 H 2.444922 5.767960 7.928402 5.652852 4.819302 47 H 5.841531 9.676530 11.460754 3.490060 8.904344 48 H 4.841160 7.659410 9.816099 3.492966 7.220739 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157560 3.097308 1.394914 3.824097 4.485285 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438509 5.901752 4.274155 2.218382 19 C 4.436439 4.399977 2.450151 4.842505 5.822606 20 C 4.739935 4.802972 2.440806 4.679234 6.165202 21 C 4.893585 2.531437 3.603637 6.108199 5.427313 22 C 3.911266 4.569722 6.185961 4.754914 2.436670 23 C 5.068175 5.084809 2.796361 5.178941 6.523634 24 C 4.935945 5.559457 7.037316 5.324588 3.581296 25 C 5.633596 3.473874 4.211655 6.558323 6.141743 26 C 6.165647 6.695175 8.331527 6.599631 4.727129 27 C 5.214502 5.811757 7.050172 5.366729 4.117580 28 C 7.356296 7.822902 9.434295 7.673189 5.973911 29 C 6.576288 7.078825 8.319437 6.637637 5.502615 30 C 7.537835 7.995430 9.434199 7.694604 6.303147 31 C 8.912041 9.317564 10.733020 9.000056 7.713592 32 H 1.094573 2.816029 2.629859 2.151242 2.108007 33 H 2.798964 1.093128 3.462963 4.144955 2.576371 34 H 2.760917 1.090029 2.831261 4.230337 3.115538 35 H 2.163581 4.177923 3.541193 1.090941 2.740127 36 H 2.170765 4.235770 2.696348 1.093023 3.440312 37 H 2.163395 4.699190 4.010654 1.093056 2.718626 38 H 3.219036 2.407515 2.731217 3.776472 3.743809 39 H 3.754065 3.871601 2.129349 3.632913 4.938597 40 H 5.147721 5.083964 3.426217 5.620472 6.463348 41 H 5.623712 5.711580 3.426257 5.385126 7.023322 42 H 5.082383 2.871509 3.911000 6.383685 5.610268 43 H 4.945875 5.446544 7.187399 5.796313 3.496817 44 H 6.481441 4.456800 5.009814 7.273565 6.979414 45 H 6.352652 6.869990 8.599402 6.907762 4.857680 46 H 4.559825 5.213340 6.203702 4.604337 3.708124 47 H 8.296551 8.725024 10.418671 8.649081 6.871382 48 H 7.039585 7.512629 8.569143 6.966214 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810996 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391010 8.145549 2.424299 0.000000 21 C 3.731616 4.287539 6.816635 4.489358 4.968096 22 C 6.652307 7.287898 1.372822 8.004554 8.553536 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909687 7.790311 1.469619 9.260203 9.158669 25 C 4.868454 4.321514 7.245390 5.534881 5.046601 26 C 9.121539 9.147839 2.509727 10.486506 10.512987 27 C 8.108505 7.569881 2.479904 9.409004 8.940804 28 C 10.316315 10.141111 3.778348 11.673626 11.519061 29 C 9.428793 8.737542 3.759335 10.712064 10.097865 30 C 10.459660 9.962889 4.270505 11.781729 11.336340 31 C 11.804700 11.180054 5.699207 13.112183 12.543595 32 H 2.737070 3.848252 4.306414 3.965327 4.814163 33 H 4.134940 4.488024 3.615745 5.466169 5.743747 34 H 2.891698 4.127454 4.771055 4.169373 5.121766 35 H 4.557345 3.838201 4.084243 5.576596 4.990197 36 H 3.362630 2.994982 5.340597 4.143309 3.838147 37 H 4.538619 4.624578 4.295109 5.499228 5.569501 38 H 4.017312 2.902305 4.920627 5.072544 4.221581 39 H 3.350989 1.084197 6.601648 3.866640 2.149058 40 H 2.152548 3.865871 8.646625 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659528 4.779500 7.089194 4.344941 5.339353 43 H 7.570610 8.327172 2.219003 8.912167 9.579550 44 H 5.755355 4.870737 7.951399 6.316561 5.500893 45 H 9.244936 9.539857 2.743337 10.612677 10.879382 46 H 7.344959 6.609503 2.665950 8.600258 7.968668 47 H 11.248121 11.171493 4.654609 12.614359 12.548300 48 H 9.768605 8.819938 4.627223 10.996835 10.146701 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034196 8.842611 0.000000 24 C 7.809783 2.537811 9.794827 0.000000 25 C 2.087965 7.656288 5.589214 7.938366 0.000000 26 C 8.860955 3.027165 11.096147 1.402481 9.063274 27 C 7.964259 3.773352 9.752133 1.402074 7.737802 28 C 9.897150 4.409801 12.199400 2.423938 9.886069 29 C 9.100178 4.955240 10.985598 2.424430 8.681813 30 C 10.010150 5.216335 12.154662 2.801100 9.716604 31 C 11.236158 6.621423 13.424530 4.229822 10.792534 32 H 4.930142 4.212457 4.835373 5.685514 6.023397 33 H 3.204908 3.814900 6.126654 4.638959 3.869540 34 H 2.645421 4.587721 5.111643 6.034186 4.133731 35 H 6.388385 4.860814 5.730779 4.884352 6.510178 36 H 6.128433 5.779454 4.318536 6.387743 6.558240 37 H 6.990517 4.636662 5.932662 5.352253 7.578212 38 H 3.678113 5.655553 5.122436 5.609576 3.143100 39 H 4.679320 7.269668 3.373134 7.411562 4.271883 40 H 4.997351 8.505795 2.161842 9.976026 6.280259 41 H 5.756643 9.426392 2.144062 9.831602 5.516537 42 H 1.081222 6.931542 5.128234 8.198152 3.147717 43 H 7.601014 1.080641 9.813832 2.947280 8.460983 44 H 3.133525 8.476912 6.176827 8.503709 1.081383 45 H 9.019512 2.730975 11.340578 2.164020 9.448716 46 H 7.351836 4.035938 8.845538 2.145650 7.018491 47 H 10.754764 5.070998 13.190497 3.407457 10.803964 48 H 9.422034 5.897059 11.138261 3.408125 8.776365 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136426 8.072412 7.514958 8.387775 33 H 5.721133 4.944228 6.821097 6.181796 7.024332 34 H 7.062255 6.492072 8.281282 7.799375 8.611946 35 H 6.220047 4.672087 7.159063 5.857730 7.008477 36 H 7.680661 6.352810 8.737941 7.591611 8.703927 37 H 6.509321 5.543277 7.605432 6.793159 7.733980 38 H 6.934314 5.261424 7.787765 6.336999 7.532060 39 H 8.798637 7.011791 9.683940 8.086957 9.371950 40 H 11.143495 10.233294 12.379584 11.563781 12.577501 41 H 11.211140 9.483314 12.144318 10.562411 11.853845 42 H 9.180955 8.514015 10.297799 9.706082 10.541649 43 H 2.920384 4.319171 4.255578 5.319339 5.297541 44 H 9.627767 8.153007 10.338838 8.975423 10.043409 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341338 3.261746 0.000000 34 H 9.973383 2.603380 1.780094 0.000000 35 H 8.249916 3.058834 4.249792 4.735873 0.000000 36 H 9.982300 2.499365 4.712260 4.526217 1.776515 37 H 9.042487 2.476771 4.853560 4.871834 1.774489 38 H 8.699077 4.031753 2.587876 3.459651 3.476228 39 H 10.520375 4.305860 4.524068 4.585746 3.527383 40 H 13.934706 4.492638 6.144181 4.649094 6.449376 41 H 12.998069 5.792902 6.597532 6.122850 5.550071 42 H 11.814085 4.889318 3.590352 2.545346 6.820979 43 H 6.631976 5.145994 4.654049 5.368057 5.917954 44 H 11.022310 6.955345 4.763076 5.185875 7.106250 45 H 4.580463 6.837746 5.915681 7.074700 6.688163 46 H 4.597401 5.567249 4.465523 5.991562 3.809913 47 H 2.673270 8.950977 7.705392 9.117823 8.180205 48 H 2.674341 8.044098 6.679018 8.328912 6.072655 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977423 4.811923 0.000000 39 H 3.143797 4.689565 2.417421 0.000000 40 H 4.950463 6.148085 6.050197 4.949954 0.000000 41 H 4.505077 6.273574 4.772282 2.500856 4.298288 42 H 6.392276 7.163622 4.507813 5.346314 4.632092 43 H 6.816168 5.599044 6.648975 8.330256 9.345329 44 H 7.241569 8.324754 3.667310 4.655982 7.096512 45 H 7.994208 6.725743 7.455398 9.302782 11.180639 46 H 5.517951 4.926122 4.358855 5.995208 9.476988 47 H 9.725457 8.521589 8.815289 10.740894 13.282383 48 H 7.835145 7.203267 6.429963 8.063328 11.906449 41 42 43 44 45 41 H 0.000000 42 H 6.217313 0.000000 43 H 10.471574 7.594985 0.000000 44 H 5.780924 4.164694 9.283707 0.000000 45 H 11.649242 9.216775 2.258559 10.095817 0.000000 46 H 8.464612 7.965558 4.788848 7.408709 4.295500 47 H 13.195286 11.108149 4.705747 11.263775 2.454263 48 H 10.506718 10.117366 6.341168 8.951010 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758248 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319206582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3305 2878. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 -0.000002117 -0.000001560 2 9 0.000000365 -0.000001723 -0.000000441 3 9 -0.000000118 0.000000992 0.000000288 4 8 -0.000000140 0.000000997 0.000000450 5 7 -0.000000077 -0.000000704 0.000002276 6 7 0.000000211 0.000000030 -0.000001213 7 7 0.000000020 0.000000111 0.000002668 8 7 0.000000033 -0.000000816 0.000004246 9 7 -0.000000172 0.000001893 -0.000000504 10 6 0.000000046 0.000000126 -0.000000016 11 6 0.000000040 -0.000000345 -0.000001104 12 6 0.000000186 -0.000000887 0.000001159 13 6 -0.000000185 0.000000243 0.000000198 14 6 -0.000000049 0.000000701 -0.000002144 15 6 0.000000153 -0.000001027 -0.000001185 16 6 -0.000000014 -0.000000664 -0.000000096 17 6 -0.000000264 0.000001411 0.000000489 18 6 0.000000034 -0.000000873 -0.000001245 19 6 0.000000386 -0.000000377 0.000000159 20 6 -0.000000310 0.000001696 0.000000479 21 6 -0.000000004 -0.000001306 0.000002953 22 6 0.000000561 -0.000002186 -0.000001465 23 6 -0.000000354 0.000000750 0.000000063 24 6 0.000000137 -0.000000245 -0.000001044 25 6 -0.000000380 0.000000125 0.000004099 26 6 0.000000294 -0.000000996 -0.000001216 27 6 -0.000000135 0.000000965 -0.000000824 28 6 0.000000223 -0.000000387 -0.000001090 29 6 -0.000000260 0.000001495 -0.000000583 30 6 -0.000000054 0.000000824 -0.000000768 31 6 -0.000000493 0.000001331 -0.000000563 32 1 0.000000223 -0.000000931 -0.000001515 33 1 0.000000166 -0.000001108 0.000001112 34 1 0.000000295 -0.000001864 0.000000668 35 1 -0.000000188 0.000001536 -0.000001792 36 1 -0.000000097 0.000001174 -0.000002034 37 1 0.000000013 0.000000541 -0.000002970 38 1 -0.000000297 0.000001193 0.000001352 39 1 -0.000000400 0.000002144 0.000000627 40 1 0.000000163 -0.000001131 -0.000000270 41 1 -0.000000539 0.000002590 0.000000623 42 1 0.000000314 -0.000002229 0.000002606 43 1 0.000000578 -0.000002817 -0.000001670 44 1 -0.000000321 0.000000831 0.000004587 45 1 0.000000409 -0.000001882 -0.000001682 46 1 -0.000000230 0.000001401 -0.000000503 47 1 0.000000214 -0.000000892 -0.000001365 48 1 -0.000000425 0.000002411 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004587 RMS 0.000001256 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 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= -9.28D-11 DEPred=-2.03D-11 R= 4.56D+00 Trust test= 4.56D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.36851233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48174 0.51826 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55552 0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 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3.14012 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.867531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709276 2.571364 2 9 0 -3.564333 -1.101379 1.742723 3 9 0 -7.000657 -1.092416 -1.427739 4 8 0 -0.861641 0.273330 -1.259788 5 7 0 -2.120094 2.033936 0.719863 6 7 0 1.546554 -1.026234 0.237134 7 7 0 -1.816554 2.732715 -0.393793 8 7 0 -3.499017 3.732983 0.722361 9 7 0 8.638070 0.955702 -1.671397 10 6 0 -1.551098 -0.214865 -0.139026 11 6 0 -0.886724 -1.567967 0.262911 12 6 0 -1.421552 0.801590 1.018293 13 6 0 -3.028170 -0.455073 -0.473507 14 6 0 -0.802804 -2.519053 -0.932063 15 6 0 0.476093 -1.389259 0.874510 16 6 0 -3.962144 -0.883085 0.470041 17 6 0 -3.505826 -0.255418 -1.770190 18 6 0 2.646858 -0.972234 1.061827 19 6 0 -5.298109 -1.104223 0.181643 20 6 0 -4.838134 -0.464452 -2.111028 21 6 0 -3.125339 2.640823 1.368299 22 6 0 2.399013 -1.310570 2.369016 23 6 0 -5.713732 -0.885733 -1.123067 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673258 3.739746 -0.348555 26 6 0 5.121318 -0.598907 1.252627 27 6 0 4.005409 -0.137011 -0.837295 28 6 0 6.329457 -0.207881 0.701072 29 6 0 5.208892 0.255656 -1.400056 30 6 0 6.380261 0.223337 -0.632139 31 6 0 7.625029 0.627060 -1.205557 32 1 0 -1.531941 -2.012258 1.027366 33 1 0 -0.362455 1.029544 1.164169 34 1 0 -1.834802 0.404885 1.945661 35 1 0 -0.143714 -2.105456 -1.696713 36 1 0 -1.792612 -2.678747 -1.367352 37 1 0 -0.405887 -3.486461 -0.613706 38 1 0 -1.052405 1.228926 -1.322060 39 1 0 -2.797167 0.066033 -2.525144 40 1 0 -5.986651 -1.434902 0.949972 41 1 0 -5.197084 -0.306513 -3.121711 42 1 0 -3.540223 2.262357 2.292244 43 1 0 3.081813 -1.342840 3.205991 44 1 0 -2.693194 4.502178 -1.115164 45 1 0 5.103095 -0.938008 2.283147 46 1 0 3.093010 -0.114420 -1.422603 47 1 0 7.237087 -0.236645 1.294420 48 1 0 5.248631 0.588979 -2.431680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603974 4.267252 6.291342 0.000000 5 N 5.065632 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328565 8.708099 3.119141 4.800206 7 N 5.924178 4.724374 6.524998 2.776758 1.349319 8 N 7.146097 4.941301 6.337893 4.780572 2.188195 9 N 9.347200 12.836916 15.774154 9.533077 11.073338 10 C 3.855035 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663282 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915612 4.097600 6.379214 2.812165 5.019345 15 C 1.747908 4.142669 7.828810 3.018106 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249735 9.964283 4.387584 5.646046 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946990 3.786421 6.064073 4.199547 1.341379 22 C 1.711330 5.999791 10.139859 5.129212 5.858989 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627164 11.121977 5.182229 6.599857 25 C 7.065180 5.348265 6.575774 4.016011 2.087414 26 C 4.701655 8.713966 12.424580 6.547428 7.723584 27 C 4.970653 8.055277 11.063223 4.902556 6.682780 28 C 6.075740 9.988515 13.527977 7.469164 8.741911 29 C 6.288124 9.417434 12.283775 6.072178 7.833925 30 C 6.762371 10.309694 13.468970 7.269222 8.795580 31 C 8.187134 11.699644 14.728091 8.494211 10.032645 32 H 2.769452 2.339242 6.064693 3.302164 4.100264 33 H 3.272995 3.889419 7.435484 2.587782 2.072561 34 H 3.395221 2.302453 6.348842 3.352500 2.058586 35 H 4.378017 4.953637 6.936588 2.522884 5.184639 36 H 4.785772 3.911477 5.444615 3.097263 5.164600 37 H 3.825244 4.606208 7.062937 3.842025 5.932258 38 H 5.199046 4.597064 6.386039 0.976439 2.440789 39 H 6.456633 4.490666 4.496179 2.321715 3.855015 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450070 42 H 5.850908 3.408412 6.088298 4.873189 2.131038 43 H 2.446998 6.809604 11.099115 6.173007 6.681563 44 H 8.000527 6.350295 7.067631 4.610712 3.128576 45 H 4.433103 8.685796 12.660779 7.042570 7.965599 46 H 4.898828 7.437311 10.140938 3.976949 6.031754 47 H 6.776344 10.845248 14.520876 8.507258 9.645854 48 H 7.111679 9.897033 12.404839 6.229637 8.143601 6 7 8 9 10 6 N 0.000000 7 N 5.083135 0.000000 8 N 6.952940 2.253224 0.000000 9 N 7.606587 10.681255 12.678811 0.000000 10 C 3.224168 2.970455 4.485742 10.370030 0.000000 11 C 2.492986 4.448788 5.927499 10.041521 1.560074 12 C 3.572226 2.424718 3.605066 10.414133 1.545752 13 C 4.664691 3.411212 4.380824 11.812129 1.533402 14 C 3.019108 5.375733 7.006757 10.087152 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292293 4.646099 12.912486 2.575000 17 C 5.490906 3.698250 4.703212 12.204540 2.546233 18 C 1.376119 5.980596 7.747651 6.861637 4.431534 19 C 6.845332 5.212912 5.189188 14.208945 3.864437 20 C 6.825958 4.722364 5.238300 13.557957 3.841314 21 C 6.045943 2.196891 1.322757 12.266098 3.592383 22 C 2.313537 6.461600 7.933200 7.770891 4.805645 23 C 7.387939 5.367775 5.444548 14.479840 4.329657 24 C 2.451807 6.695906 8.596749 5.392259 5.540076 25 C 6.392527 1.322913 1.352326 11.723777 4.116077 26 C 3.740691 7.870481 9.662124 4.830556 6.826809 27 C 2.826851 6.505942 8.586373 4.832317 5.600751 28 C 4.874536 8.729452 10.589134 3.508878 7.925210 29 C 4.211455 7.516999 9.613747 3.510406 6.892681 30 C 5.067721 8.575638 10.571302 2.591161 7.958746 31 C 6.462399 9.707535 11.709314 1.162439 9.276186 32 H 3.327738 4.961398 6.080313 10.932577 2.142769 33 H 2.954646 2.728084 4.164349 9.436913 2.158644 34 H 4.049782 3.300329 3.916926 11.093582 2.193285 35 H 2.785945 5.282413 7.155232 9.300057 2.825146 36 H 4.056501 5.498392 6.956221 11.049922 2.763662 37 H 3.254024 6.380948 7.966988 10.131371 3.498595 38 H 3.777753 1.925353 4.054118 9.700618 1.932045 39 H 5.262237 3.551823 4.948272 11.501523 2.706502 40 H 7.577884 6.046855 5.739963 15.048888 4.727424 41 H 7.568123 5.301550 5.829052 13.968110 4.711478 42 H 6.396375 3.225999 2.151504 12.873563 4.000540 43 H 3.357286 7.318648 8.674084 7.742364 5.824545 44 H 7.097007 2.102349 2.148838 11.886313 4.950528 45 H 4.104015 8.277787 9.912141 5.632104 7.118155 46 H 2.444925 5.767881 7.928317 5.652853 4.819274 47 H 5.841530 9.676548 11.460765 3.490059 8.904349 48 H 4.841162 7.659335 9.816011 3.492966 7.220716 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824098 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438503 5.901750 4.274157 2.218382 19 C 4.436438 4.399977 2.450151 4.842505 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569725 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935945 5.559445 7.037312 5.324593 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165645 6.695181 8.331530 6.599625 4.727128 27 C 5.214505 5.811719 7.050159 5.366751 4.117581 28 C 7.356296 7.822902 9.434295 7.673186 5.973910 29 C 6.576290 7.078788 8.319424 6.637659 5.502616 30 C 7.537835 7.995411 9.434193 7.694614 6.303147 31 C 8.912042 9.317542 10.733013 9.000066 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743811 39 H 3.754065 3.871602 2.129349 3.632914 4.938599 40 H 5.147719 5.083965 3.426217 5.620473 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911011 6.383691 5.610265 43 H 4.945876 5.446549 7.187401 5.796310 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979413 45 H 6.352648 6.870013 8.599409 6.907743 4.857677 46 H 4.559829 5.213283 6.203683 4.604374 3.708126 47 H 8.296549 8.725033 10.418675 8.649072 6.871381 48 H 7.039589 7.512579 8.569126 6.966245 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287551 6.816624 4.489370 4.968110 22 C 6.652306 7.287901 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909682 7.790310 1.469619 9.260199 9.158668 25 C 4.868458 4.321522 7.245382 5.534888 5.046610 26 C 9.121540 9.147843 2.509727 10.486506 10.512989 27 C 8.108493 7.569873 2.479904 9.408995 8.940798 28 C 10.316314 10.141114 3.778347 11.673625 11.519064 29 C 9.428780 8.737534 3.759335 10.712054 10.097860 30 C 10.459652 9.962886 4.270505 11.781723 11.336338 31 C 11.804692 11.180050 5.699206 13.112176 12.543593 32 H 2.737066 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615737 5.466169 5.743749 34 H 2.891696 4.127453 4.771048 4.169371 5.121765 35 H 4.557348 3.838207 4.084242 5.576600 4.990203 36 H 3.362631 2.994980 5.340598 4.143311 3.838147 37 H 4.538616 4.624577 4.295114 5.499224 5.569499 38 H 4.017312 2.902305 4.920627 5.072544 4.221581 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659542 4.779513 7.089181 4.344958 5.339369 43 H 7.570610 8.327176 2.219003 8.912166 9.579552 44 H 5.755359 4.870745 7.951392 6.316567 5.500902 45 H 9.244941 9.539863 2.743336 10.612680 10.879387 46 H 7.344941 6.609489 2.665950 8.600244 7.968658 47 H 11.248123 11.171498 4.654609 12.614360 12.548304 48 H 9.768589 8.819926 4.627223 10.996822 10.146692 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034211 8.842611 0.000000 24 C 7.809763 2.537811 9.794825 0.000000 25 C 2.087964 7.656292 5.589222 7.938349 0.000000 26 C 8.860958 3.027165 11.096148 1.402481 9.063284 27 C 7.964206 3.773351 9.752126 1.402074 7.737745 28 C 9.897144 4.409801 12.199400 2.423938 9.886068 29 C 9.100121 4.955238 10.985591 2.424430 8.681752 30 C 10.010116 5.216334 12.154659 2.801100 9.716572 31 C 11.236120 6.621421 13.424526 4.229821 10.792497 32 H 4.930143 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814904 6.126655 4.638943 3.869540 34 H 2.645420 4.587724 5.111642 6.034174 4.133731 35 H 6.388391 4.860808 5.730785 4.884354 6.510184 36 H 6.128440 5.779453 4.318537 6.387747 6.558242 37 H 6.990520 4.636658 5.932659 5.352265 7.578214 38 H 3.678116 5.655561 5.122436 5.609571 3.143102 39 H 4.679330 7.269672 3.373134 7.411563 4.271891 40 H 4.997363 8.505793 2.161842 9.976021 6.280265 41 H 5.756657 9.426394 2.144062 9.831603 5.516548 42 H 1.081222 6.931539 5.128251 8.198130 3.147717 43 H 7.601014 1.080641 9.813832 2.947279 8.460988 44 H 3.133524 8.476917 6.176836 8.503693 1.081383 45 H 9.019540 2.730977 11.340581 2.164020 9.448751 46 H 7.351759 4.035936 8.845528 2.145650 7.018406 47 H 10.754773 5.070998 13.190499 3.407457 10.803980 48 H 9.421956 5.897057 11.138251 3.408125 8.776278 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387777 33 H 5.721140 4.944183 6.821096 6.181752 7.024309 34 H 7.062259 6.492039 8.281281 7.799341 8.611927 35 H 6.220037 4.672109 7.159058 5.857751 7.008484 36 H 7.680654 6.352829 8.737937 7.591630 8.703935 37 H 6.509314 5.543315 7.605432 6.793197 7.734000 38 H 6.934324 5.261394 7.787770 6.336969 7.532047 39 H 8.798642 7.011783 9.683943 8.086950 9.371948 40 H 11.143494 10.233285 12.379582 11.563771 12.577494 41 H 11.211144 9.483310 12.144321 10.562408 11.853845 42 H 9.180955 8.513962 10.297790 9.706026 10.541615 43 H 2.920385 4.319168 4.255578 5.319335 5.297539 44 H 9.627778 8.152949 10.338839 8.975359 10.043375 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341312 3.261744 0.000000 34 H 9.973362 2.603377 1.780094 0.000000 35 H 8.249924 3.058834 4.249790 4.735872 0.000000 36 H 9.982309 2.499366 4.712258 4.526215 1.776515 37 H 9.042509 2.476770 4.853558 4.871831 1.774490 38 H 8.699062 4.031753 2.587880 3.459652 3.476231 39 H 10.520372 4.305858 4.524070 4.585746 3.527389 40 H 13.934699 4.492635 6.144181 4.649093 6.449379 41 H 12.998069 5.792899 6.597534 6.122850 5.550077 42 H 11.814045 4.889320 3.590347 2.545345 6.820985 43 H 6.631974 5.145994 4.654055 5.368061 5.917948 44 H 11.022270 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837741 5.915709 7.074721 6.688141 46 H 4.597401 5.567254 4.465454 5.991512 3.809954 47 H 2.673269 8.950976 7.705403 9.117831 8.180193 48 H 2.674341 8.044103 6.678960 8.328867 6.072688 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143793 4.689566 2.417421 0.000000 40 H 4.950465 6.148081 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392285 7.163625 4.507817 5.346325 4.632109 43 H 6.816166 5.599040 6.648984 8.330260 9.345327 44 H 7.241570 8.324757 3.667312 4.655989 7.096517 45 H 7.994190 6.725716 7.455421 9.302790 11.180641 46 H 5.517982 4.926181 4.358802 5.995194 9.476974 47 H 9.725448 8.521579 8.815302 10.740900 13.282383 48 H 7.835172 7.203320 6.429918 8.063316 11.906436 41 42 43 44 45 41 H 0.000000 42 H 6.217330 0.000000 43 H 10.471577 7.594982 0.000000 44 H 5.780935 4.164694 9.283713 0.000000 45 H 11.649247 9.216799 2.258564 10.095854 0.000000 46 H 8.464605 7.965485 4.788844 7.408620 4.295500 47 H 13.195291 11.108154 4.705749 11.263792 2.454264 48 H 10.506712 10.117292 6.341164 8.950917 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321180206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3210 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000493 -0.000002331 -0.000001599 2 9 0.000000339 -0.000001759 -0.000000274 3 9 -0.000000161 0.000000985 0.000000258 4 8 -0.000000222 0.000001044 0.000000475 5 7 0.000000024 -0.000000745 0.000002257 6 7 0.000000046 -0.000000187 -0.000001115 7 7 -0.000000173 0.000000307 0.000002863 8 7 -0.000000071 -0.000000828 0.000004082 9 7 -0.000000333 0.000001843 -0.000000472 10 6 0.000000008 0.000000039 0.000000155 11 6 0.000000117 -0.000000308 -0.000001208 12 6 0.000000154 -0.000001017 0.000001057 13 6 -0.000000026 0.000000300 0.000000132 14 6 -0.000000042 0.000000801 -0.000002082 15 6 0.000000208 -0.000000760 -0.000001257 16 6 0.000000068 -0.000000605 -0.000000104 17 6 -0.000000305 0.000001439 0.000000419 18 6 0.000000202 -0.000000882 -0.000001275 19 6 0.000000062 -0.000000408 -0.000000053 20 6 -0.000000340 0.000001687 0.000000487 21 6 0.000000094 -0.000001395 0.000003024 22 6 0.000000451 -0.000002049 -0.000001447 23 6 -0.000000155 0.000000766 0.000000205 24 6 0.000000145 -0.000000293 -0.000001068 25 6 -0.000000173 0.000000150 0.000003871 26 6 0.000000216 -0.000000930 -0.000001301 27 6 -0.000000144 0.000000897 -0.000000713 28 6 0.000000111 -0.000000396 -0.000001095 29 6 -0.000000263 0.000001461 -0.000000582 30 6 -0.000000117 0.000000823 -0.000000778 31 6 -0.000000182 0.000001417 -0.000000640 32 1 0.000000262 -0.000001011 -0.000001489 33 1 0.000000143 -0.000001082 0.000001080 34 1 0.000000303 -0.000001852 0.000000739 35 1 -0.000000202 0.000001507 -0.000001796 36 1 -0.000000108 0.000001150 -0.000002045 37 1 0.000000039 0.000000526 -0.000003011 38 1 -0.000000280 0.000001159 0.000001367 39 1 -0.000000414 0.000002154 0.000000607 40 1 0.000000221 -0.000001131 -0.000000229 41 1 -0.000000503 0.000002595 0.000000659 42 1 0.000000292 -0.000002231 0.000002690 43 1 0.000000587 -0.000002792 -0.000001644 44 1 -0.000000378 0.000000891 0.000004600 45 1 0.000000421 -0.000001862 -0.000001619 46 1 -0.000000227 0.000001396 -0.000000543 47 1 0.000000234 -0.000000880 -0.000001325 48 1 -0.000000422 0.000002399 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004600 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000019 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= 9.37D-11 DEPred=-1.87D-11 R=-5.02D+00 Trust test=-5.02D+00 RLast= 8.42D-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 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-7.43569217D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 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2.10757 A59 2.25335 0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 -0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 -0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 -0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 -0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A78 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 -0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00000 0.00000 3.13334 D5 -2.80375 0.00000 0.00000 -0.00000 -0.00000 -2.80376 D6 -0.72375 -0.00000 0.00000 -0.00000 -0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 -0.00000 -0.00000 1.39851 D8 3.10329 -0.00000 0.00000 -0.00000 -0.00000 3.10328 D9 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98961 -0.00000 0.00000 -0.00000 -0.00000 -0.98961 D11 1.09528 0.00000 0.00000 -0.00000 -0.00000 1.09527 D12 -3.12681 -0.00000 0.00000 -0.00000 -0.00000 -3.12681 D13 2.10344 -0.00000 0.00000 -0.00001 -0.00001 2.10344 D14 -2.09486 0.00000 0.00000 -0.00001 -0.00001 -2.09486 D15 -0.03375 -0.00000 0.00000 -0.00001 -0.00001 -0.03376 D16 -0.00620 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D17 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D18 -3.10328 0.00000 0.00000 0.00000 0.00000 -3.10327 D19 0.04556 -0.00000 0.00000 0.00001 0.00001 0.04557 D20 -0.00668 -0.00000 0.00000 -0.00000 -0.00000 -0.00668 D21 -3.12327 -0.00000 0.00000 -0.00000 -0.00000 -3.12327 D22 0.00322 -0.00000 0.00000 0.00000 0.00000 0.00322 D23 -3.13440 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D24 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D25 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D26 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D27 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D28 -0.00821 -0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D30 -0.91556 -0.00000 0.00000 -0.00000 -0.00000 -0.91556 D31 1.25025 0.00000 0.00000 -0.00000 -0.00000 1.25025 D32 -2.98393 -0.00000 0.00000 -0.00000 -0.00000 -2.98394 D33 -2.98615 -0.00000 0.00000 -0.00000 -0.00000 -2.98616 D34 -0.82035 -0.00000 0.00000 -0.00000 -0.00000 -0.82035 D35 1.22865 -0.00000 0.00000 -0.00000 -0.00000 1.22865 D36 1.18097 -0.00000 0.00000 -0.00000 -0.00000 1.18096 D37 -2.93641 -0.00000 0.00000 -0.00000 -0.00000 -2.93641 D38 -0.88741 -0.00000 0.00000 -0.00000 -0.00000 -0.88741 D39 1.16969 0.00000 0.00000 0.00000 0.00000 1.16969 D40 -0.91474 -0.00000 0.00000 0.00000 0.00000 -0.91473 D41 -3.01566 -0.00000 0.00000 0.00000 0.00000 -3.01566 D42 -3.06226 0.00000 0.00000 0.00000 0.00000 -3.06226 D43 1.13650 -0.00000 0.00000 0.00000 0.00000 1.13650 D44 -0.96442 -0.00000 0.00000 0.00000 0.00000 -0.96442 D45 -0.95674 0.00000 0.00000 0.00000 0.00000 -0.95673 D46 -3.04116 0.00000 0.00000 0.00000 0.00000 -3.04116 D47 1.14110 0.00000 0.00000 0.00000 0.00000 1.14110 D48 -3.09023 -0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 -0.00000 0.00000 -0.00000 -0.00000 0.05674 D50 1.13269 -0.00000 0.00000 0.00000 0.00000 1.13269 D51 -2.00353 -0.00000 0.00000 0.00000 0.00000 -2.00353 D52 -0.97995 0.00000 0.00000 -0.00000 -0.00000 -0.97995 D53 2.16702 0.00000 0.00000 -0.00000 -0.00000 2.16702 D54 1.12570 -0.00000 0.00000 -0.00000 -0.00000 1.12569 D55 -0.97618 -0.00000 0.00000 -0.00000 -0.00000 -0.97618 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.06771 0.00000 0.00000 -0.00000 -0.00000 -1.06771 D58 3.11360 0.00000 0.00000 -0.00000 -0.00000 3.11360 D59 1.02361 0.00000 0.00000 -0.00000 -0.00000 1.02361 D60 -3.11752 -0.00000 0.00000 -0.00000 -0.00000 -3.11752 D61 1.06379 -0.00000 0.00000 -0.00000 -0.00000 1.06379 D62 -1.02620 -0.00000 0.00000 -0.00000 -0.00000 -1.02620 D63 1.92719 -0.00000 0.00000 -0.00002 -0.00002 1.92717 D64 -1.24111 -0.00000 0.00000 -0.00002 -0.00002 -1.24113 D65 -2.17870 -0.00000 0.00000 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0.00000 3.13241 D84 -0.00817 0.00000 0.00000 -0.00000 -0.00000 -0.00817 D85 0.00174 0.00000 0.00000 0.00000 0.00000 0.00175 D86 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13559 D87 3.13901 0.00000 0.00000 0.00000 0.00000 3.13902 D88 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D89 -3.04736 -0.00000 0.00000 -0.00004 -0.00004 -3.04739 D90 0.09482 -0.00000 0.00000 -0.00004 -0.00004 0.09478 D91 0.09873 -0.00000 0.00000 -0.00004 -0.00004 0.09869 D92 -3.04228 -0.00000 0.00000 -0.00004 -0.00004 -3.04232 D93 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D102 0.01224 -0.00000 0.00000 -0.00000 -0.00000 0.01224 D103 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12993 -0.00000 0.00000 -0.00000 -0.00000 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 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=-6.850727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709252 2.571365 2 9 0 -3.564336 -1.101394 1.742716 3 9 0 -7.000650 -1.092419 -1.427759 4 8 0 -0.861640 0.273351 -1.259775 5 7 0 -2.120112 2.033934 0.719885 6 7 0 1.546559 -1.026231 0.237131 7 7 0 -1.816570 2.732726 -0.393764 8 7 0 -3.499052 3.732968 0.722385 9 7 0 8.638086 0.955652 -1.671415 10 6 0 -1.551099 -0.214856 -0.139019 11 6 0 -0.886719 -1.567959 0.262908 12 6 0 -1.421562 0.801591 1.018307 13 6 0 -3.028169 -0.455068 -0.473508 14 6 0 -0.802795 -2.519035 -0.932074 15 6 0 0.476097 -1.389248 0.874508 16 6 0 -3.962145 -0.883091 0.470033 17 6 0 -3.505822 -0.255404 -1.770191 18 6 0 2.646863 -0.972224 1.061825 19 6 0 -5.298107 -1.104233 0.181629 20 6 0 -4.838127 -0.464440 -2.111035 21 6 0 -3.125367 2.640806 1.368317 22 6 0 2.399014 -1.310549 2.369017 23 6 0 -5.713727 -0.885734 -1.123080 24 6 0 3.941212 -0.567679 0.495449 25 6 0 -2.673285 3.739747 -0.348524 26 6 0 5.121316 -0.598862 1.252638 27 6 0 4.005427 -0.137068 -0.837316 28 6 0 6.329457 -0.207848 0.701080 29 6 0 5.208912 0.255586 -1.400082 30 6 0 6.380273 0.223312 -0.632150 31 6 0 7.625044 0.627021 -1.205571 32 1 0 -1.531934 -2.012258 1.027359 33 1 0 -0.362467 1.029551 1.164188 34 1 0 -1.834812 0.404878 1.945672 35 1 0 -0.143710 -2.105427 -1.696722 36 1 0 -1.792603 -2.678733 -1.367361 37 1 0 -0.405871 -3.486442 -0.613725 38 1 0 -1.052410 1.228947 -1.322041 39 1 0 -2.797162 0.066057 -2.525139 40 1 0 -5.986650 -1.434922 0.949953 41 1 0 -5.197074 -0.306495 -3.121718 42 1 0 -3.540255 2.262330 2.292257 43 1 0 3.081812 -1.342817 3.205993 44 1 0 -2.693224 4.502186 -1.115127 45 1 0 5.103085 -0.937914 2.283174 46 1 0 3.093034 -0.114512 -1.422636 47 1 0 7.237080 -0.236576 1.294440 48 1 0 5.248659 0.588864 -2.431719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603963 4.267252 6.291342 0.000000 5 N 5.065616 3.600313 6.181109 2.932994 0.000000 6 N 2.560129 5.328573 8.708101 3.119145 4.800223 7 N 5.924162 4.724374 6.524995 2.776759 1.349319 8 N 7.146083 4.941294 6.337876 4.780570 2.188195 9 N 9.347201 12.836933 15.774157 9.533089 11.073384 10 C 3.855027 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094697 6.361182 2.389480 3.834543 12 C 3.663267 2.955944 6.379399 2.404622 1.447652 13 C 5.009697 2.369991 4.134902 2.417159 2.905837 14 C 3.915620 4.097599 6.379211 2.812165 5.019345 15 C 1.747908 4.142674 7.828811 3.018102 4.299115 16 C 5.222581 1.351158 3.588586 3.733996 3.458981 17 C 6.249026 3.613811 3.609941 2.744413 3.655371 18 C 2.535927 6.249743 9.964285 4.387582 5.646057 19 C 6.528530 2.333015 2.342845 4.863910 4.498607 20 C 7.393880 4.108485 2.353237 4.132969 4.652268 21 C 5.946976 3.786414 6.064061 4.199544 1.341379 22 C 1.711330 5.999796 10.139860 5.129204 5.858985 23 C 7.487971 3.588757 1.338551 4.990482 4.983478 24 C 3.976784 7.627174 11.121979 5.182232 6.599880 25 C 7.065165 5.348262 6.575764 4.016010 2.087414 26 C 4.701655 8.713970 12.424580 6.547423 7.723582 27 C 4.970654 8.055297 11.063229 4.902577 6.682840 28 C 6.075740 9.988522 13.527977 7.469162 8.741919 29 C 6.288125 9.417455 12.283781 6.072199 7.833988 30 C 6.762372 10.309709 13.468973 7.269232 8.795618 31 C 8.187136 11.699660 14.728094 8.494223 10.032689 32 H 2.769454 2.339245 6.064698 3.302164 4.100264 33 H 3.272978 3.889420 7.435484 2.587780 2.072560 34 H 3.395208 2.302455 6.348844 3.352500 2.058586 35 H 4.378026 4.953635 6.936580 2.522882 5.184638 36 H 4.785778 3.911472 5.444611 3.097268 5.164600 37 H 3.825258 4.606210 7.062938 3.842025 5.932259 38 H 5.199033 4.597064 6.386037 0.976439 2.440789 39 H 6.456628 4.490666 4.496179 2.321715 3.855012 40 H 6.931663 2.570470 2.607493 5.836679 5.199617 41 H 8.349396 5.192342 2.596162 4.753845 5.450066 42 H 5.850896 3.408403 6.088283 4.873186 2.131038 43 H 2.446997 6.809608 11.099117 6.172998 6.681556 44 H 8.000511 6.350292 7.067621 4.610711 3.128576 45 H 4.433104 8.685794 12.660777 7.042556 7.965571 46 H 4.898830 7.437337 10.140946 3.976985 6.031841 47 H 6.776344 10.845251 14.520874 8.507251 9.645848 48 H 7.111680 9.897058 12.404846 6.229668 8.143686 6 7 8 9 10 6 N 0.000000 7 N 5.083152 0.000000 8 N 6.952959 2.253224 0.000000 9 N 7.606587 10.681303 12.678876 0.000000 10 C 3.224175 2.970457 4.485739 10.370045 0.000000 11 C 2.492986 4.448790 5.927497 10.041521 1.560074 12 C 3.572242 2.424718 3.605066 10.414166 1.545752 13 C 4.664695 3.411212 4.380815 11.812139 1.533402 14 C 3.019101 5.375734 7.006752 10.087136 2.549144 15 C 1.297660 4.884210 6.485526 8.865571 2.552637 16 C 5.515483 4.292292 4.646088 12.912498 2.575000 17 C 5.490908 3.698249 4.703200 12.204545 2.546233 18 C 1.376119 5.980605 7.747666 6.861638 4.431537 19 C 6.845336 5.212910 5.189174 14.208954 3.864437 20 C 6.825959 4.722362 5.238285 13.557960 3.841314 21 C 6.045961 2.196891 1.322757 12.266155 3.592380 22 C 2.313537 6.461593 7.933199 7.770893 4.805641 23 C 7.387941 5.367773 5.444533 14.479845 4.329656 24 C 2.451807 6.695927 8.596778 5.392259 5.540083 25 C 6.392545 1.322913 1.352326 11.723837 4.116076 26 C 3.740693 7.870476 9.662125 4.830556 6.826807 27 C 2.826849 6.506006 8.586446 4.832317 5.600772 28 C 4.874537 8.729457 10.589149 3.508879 7.925212 29 C 4.211454 7.517067 9.613828 3.510406 6.892702 30 C 5.067721 8.575677 10.571354 2.591161 7.958758 31 C 6.462399 9.707580 11.709373 1.162439 9.276200 32 H 3.327737 4.961400 6.080311 10.932575 2.142769 33 H 2.954667 2.728083 4.164351 9.436952 2.158644 34 H 4.049798 3.300329 3.916926 11.093614 2.193286 35 H 2.785941 5.282413 7.155226 9.300043 2.825144 36 H 4.056496 5.498396 6.956214 11.049908 2.763664 37 H 3.254010 6.380949 7.966984 10.131341 3.498595 38 H 3.777762 1.925355 4.054116 9.700643 1.932045 39 H 5.262237 3.551822 4.948262 11.501527 2.706502 40 H 7.577888 6.046853 5.739949 15.048898 4.727424 41 H 7.568123 5.301547 5.829036 13.968109 4.711478 42 H 6.396393 3.225999 2.151504 12.873620 4.000536 43 H 3.357286 7.318638 8.674081 7.742367 5.824540 44 H 7.097024 2.102349 2.148838 11.886377 4.950527 45 H 4.104018 8.277755 9.912112 5.632104 7.118146 46 H 2.444922 5.767977 7.928419 5.652852 4.819307 47 H 5.841531 9.676538 11.460762 3.490060 8.904346 48 H 4.841160 7.659430 9.816120 3.492966 7.220744 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157560 3.097308 1.394914 3.824095 4.485285 17 C 3.565948 3.638282 1.396210 3.623923 4.912811 18 C 3.671426 4.438513 5.901753 4.274154 2.218382 19 C 4.436439 4.399977 2.450151 4.842502 5.822606 20 C 4.739935 4.802972 2.440806 4.679233 6.165202 21 C 4.893585 2.531437 3.603638 6.108200 5.427314 22 C 3.911266 4.569721 6.185961 4.754915 2.436670 23 C 5.068175 5.084809 2.796361 5.178939 6.523634 24 C 4.935945 5.559463 7.037317 5.324586 3.581297 25 C 5.633596 3.473874 4.211655 6.558324 6.141743 26 C 6.165647 6.695180 8.331528 6.599630 4.727130 27 C 5.214502 5.811766 7.050174 5.366725 4.117580 28 C 7.356297 7.822909 9.434296 7.673187 5.973911 29 C 6.576288 7.078835 8.319439 6.637633 5.502615 30 C 7.537835 7.995439 9.434201 7.694601 6.303147 31 C 8.912041 9.317574 10.733023 9.000052 7.713593 32 H 1.094573 2.816028 2.629860 2.151242 2.108007 33 H 2.798965 1.093128 3.462963 4.144956 2.576372 34 H 2.760917 1.090029 2.831261 4.230337 3.115539 35 H 2.163581 4.177924 3.541192 1.090941 2.740127 36 H 2.170765 4.235769 2.696346 1.093023 3.440312 37 H 2.163395 4.699190 4.010653 1.093056 2.718626 38 H 3.219036 2.407516 2.731216 3.776473 3.743809 39 H 3.754065 3.871601 2.129349 3.632913 4.938596 40 H 5.147720 5.083964 3.426217 5.620470 6.463349 41 H 5.623712 5.711581 3.426257 5.385125 7.023322 42 H 5.082383 2.871509 3.911002 6.383685 5.610268 43 H 4.945875 5.446544 7.187399 5.796314 3.496817 44 H 6.481442 4.456800 5.009813 7.273566 6.979415 45 H 6.352652 6.869992 8.599403 6.907762 4.857681 46 H 4.559825 5.213351 6.203705 4.604332 3.708124 47 H 8.296551 8.725029 10.418672 8.649079 6.871382 48 H 7.039586 7.512642 8.569146 6.966209 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636048 6.810996 0.000000 19 C 1.384513 2.782517 7.994668 0.000000 20 C 2.757631 1.391010 8.145549 2.424299 0.000000 21 C 3.731617 4.287541 6.816639 4.489359 4.968098 22 C 6.652308 7.287898 1.372822 8.004555 8.553536 23 C 2.367711 2.385564 8.641802 1.386632 1.385719 24 C 7.909689 7.790311 1.469619 9.260205 9.158669 25 C 4.868453 4.321514 7.245394 5.534880 5.046601 26 C 9.121541 9.147839 2.509727 10.486507 10.512986 27 C 8.108508 7.569882 2.479904 9.409006 8.940804 28 C 10.316317 10.141112 3.778348 11.673628 11.519061 29 C 9.428796 8.737544 3.759335 10.712066 10.097866 30 C 10.459663 9.962890 4.270505 11.781731 11.336341 31 C 11.804703 11.180055 5.699207 13.112185 12.543596 32 H 2.737070 3.848253 4.306414 3.965328 4.814164 33 H 4.134940 4.488025 3.615750 5.466169 5.743747 34 H 2.891698 4.127455 4.771059 4.169373 5.121766 35 H 4.557343 3.838199 4.084242 5.576594 4.990195 36 H 3.362627 2.994981 5.340597 4.143306 3.838146 37 H 4.538617 4.624577 4.295107 5.499225 5.569500 38 H 4.017311 2.902303 4.920629 5.072543 4.221579 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865870 8.646626 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399808 1.084098 42 H 3.659530 4.779503 7.089197 4.344944 5.339356 43 H 7.570611 8.327172 2.219003 8.912168 9.579550 44 H 5.755354 4.870737 7.951403 6.316560 5.500892 45 H 9.244938 9.539856 2.743337 10.612679 10.879382 46 H 7.344962 6.609504 2.665950 8.600260 7.968668 47 H 11.248123 11.171493 4.654609 12.614361 12.548300 48 H 9.768609 8.819940 4.627223 10.996838 10.146701 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034198 8.842611 0.000000 24 C 7.809790 2.537811 9.794827 0.000000 25 C 2.087964 7.656288 5.589213 7.938374 0.000000 26 C 8.860960 3.027165 11.096147 1.402481 9.063281 27 C 7.964272 3.773353 9.752134 1.402074 7.737817 28 C 9.897158 4.409801 12.199400 2.423938 9.886078 29 C 9.100193 4.955240 10.985599 2.424430 8.681831 30 C 10.010163 5.216335 12.154663 2.801100 9.716619 31 C 11.236172 6.621423 13.424531 4.229822 10.792552 32 H 4.930141 4.212457 4.835373 5.685514 6.023396 33 H 3.204907 3.814899 6.126655 4.638966 3.869540 34 H 2.645420 4.587722 5.111644 6.034192 4.133731 35 H 6.388386 4.860814 5.730777 4.884350 6.510181 36 H 6.128433 5.779455 4.318533 6.387742 6.558240 37 H 6.990517 4.636663 5.932660 5.352250 7.578213 38 H 3.678114 5.655552 5.122435 5.609580 3.143102 39 H 4.679322 7.269666 3.373134 7.411562 4.271884 40 H 4.997352 8.505797 2.161842 9.976028 6.280257 41 H 5.756645 9.426391 2.144062 9.831602 5.516538 42 H 1.081222 6.931541 5.128237 8.198159 3.147717 43 H 7.601012 1.080640 9.813833 2.947280 8.460981 44 H 3.133524 8.476911 6.176826 8.503718 1.081383 45 H 9.019514 2.730975 11.340578 2.164020 9.448719 46 H 7.351851 4.035939 8.845539 2.145650 7.018509 47 H 10.754772 5.070998 13.190497 3.407457 10.803973 48 H 9.422052 5.897059 11.138262 3.408126 8.776387 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136426 8.072412 7.514958 8.387775 33 H 5.721139 4.944241 6.821105 6.181809 7.024343 34 H 7.062260 6.492082 8.281288 7.799385 8.611955 35 H 6.220046 4.672083 7.159061 5.857725 7.008474 36 H 7.680660 6.352807 8.737939 7.591607 8.703924 37 H 6.509319 5.543271 7.605428 6.793152 7.733975 38 H 6.934317 5.261432 7.787770 6.337008 7.532067 39 H 8.798637 7.011791 9.683939 8.086958 9.371950 40 H 11.143497 10.233297 12.379586 11.563783 12.577503 41 H 11.211140 9.483313 12.144317 10.562411 11.853844 42 H 9.180960 8.514026 10.297807 9.706096 10.541661 43 H 2.920384 4.319172 4.255578 5.319339 5.297541 44 H 9.627774 8.153023 10.338849 8.975442 10.043425 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341349 3.261745 0.000000 34 H 9.973392 2.603379 1.780094 0.000000 35 H 8.249912 3.058834 4.249794 4.735873 0.000000 36 H 9.982297 2.499365 4.712261 4.526216 1.776515 37 H 9.042481 2.476771 4.853561 4.871833 1.774489 38 H 8.699085 4.031753 2.587878 3.459652 3.476230 39 H 10.520376 4.305861 4.524068 4.585747 3.527382 40 H 13.934709 4.492639 6.144181 4.649094 6.449373 41 H 12.998068 5.792903 6.597532 6.122851 5.550068 42 H 11.814098 4.889316 3.590351 2.545345 6.820980 43 H 6.631976 5.145994 4.654048 5.368058 5.917955 44 H 11.022328 6.955344 4.763076 5.185874 7.106252 45 H 4.580463 6.837746 5.915683 7.074702 6.688163 46 H 4.597401 5.567249 4.465538 5.991572 3.809906 47 H 2.673270 8.950977 7.705398 9.117829 8.180203 48 H 2.674341 8.044098 6.679033 8.328924 6.072650 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977424 4.811924 0.000000 39 H 3.143797 4.689565 2.417420 0.000000 40 H 4.950459 6.148082 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772281 2.500856 4.298288 42 H 6.392276 7.163621 4.507815 5.346317 4.632094 43 H 6.816169 5.599046 6.648973 8.330254 9.345331 44 H 7.241569 8.324756 3.667312 4.655983 7.096510 45 H 7.994208 6.725743 7.455399 9.302781 11.180640 46 H 5.517947 4.926113 4.358866 5.995209 9.476990 47 H 9.725456 8.521586 8.815292 10.740893 13.282385 48 H 7.835140 7.203258 6.429974 8.063329 11.906451 41 42 43 44 45 41 H 0.000000 42 H 6.217317 0.000000 43 H 10.471574 7.594983 0.000000 44 H 5.780924 4.164694 9.283705 0.000000 45 H 11.649241 9.216776 2.258558 10.095819 0.000000 46 H 8.464611 7.965571 4.788848 7.408727 4.295500 47 H 13.195285 11.108155 4.705747 11.263783 2.454263 48 H 10.506718 10.117383 6.341168 8.951034 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758249 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317008087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1327 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000447 -0.000002218 -0.000001603 2 9 0.000000313 -0.000001696 -0.000000574 3 9 -0.000000200 0.000000984 0.000000268 4 8 -0.000000166 0.000001084 0.000000417 5 7 0.000000043 -0.000000835 0.000002228 6 7 0.000000370 0.000000054 -0.000001183 7 7 -0.000000085 0.000000115 0.000002790 8 7 0.000000032 -0.000000704 0.000004008 9 7 -0.000000209 0.000001900 -0.000000505 10 6 0.000000041 0.000000136 0.000000016 11 6 0.000000026 -0.000000263 -0.000001107 12 6 0.000000110 -0.000000836 0.000001116 13 6 -0.000000229 0.000000235 0.000000168 14 6 -0.000000031 0.000000699 -0.000002127 15 6 0.000000113 -0.000001017 -0.000001111 16 6 0.000000104 -0.000000691 0.000000145 17 6 -0.000000230 0.000001427 0.000000482 18 6 0.000000077 -0.000000929 -0.000001225 19 6 0.000000371 -0.000000382 0.000000188 20 6 -0.000000299 0.000001710 0.000000418 21 6 0.000000141 -0.000001383 0.000002953 22 6 0.000000555 -0.000002086 -0.000001577 23 6 -0.000000315 0.000000756 0.000000038 24 6 0.000000046 -0.000000266 -0.000001101 25 6 -0.000000414 0.000000212 0.000004112 26 6 0.000000201 -0.000001006 -0.000001254 27 6 -0.000000155 0.000000932 -0.000000702 28 6 0.000000218 -0.000000432 -0.000000975 29 6 -0.000000417 0.000001484 -0.000000624 30 6 -0.000000169 0.000000804 -0.000000741 31 6 -0.000000195 0.000001400 -0.000000665 32 1 0.000000214 -0.000000951 -0.000001501 33 1 0.000000159 -0.000001114 0.000001097 34 1 0.000000303 -0.000001894 0.000000700 35 1 -0.000000179 0.000001544 -0.000001803 36 1 -0.000000113 0.000001170 -0.000002041 37 1 0.000000022 0.000000528 -0.000002970 38 1 -0.000000270 0.000001108 0.000001387 39 1 -0.000000410 0.000002139 0.000000622 40 1 0.000000150 -0.000001134 -0.000000259 41 1 -0.000000534 0.000002587 0.000000638 42 1 0.000000263 -0.000002263 0.000002725 43 1 0.000000557 -0.000002801 -0.000001681 44 1 -0.000000325 0.000000825 0.000004595 45 1 0.000000420 -0.000001887 -0.000001669 46 1 -0.000000202 0.000001412 -0.000000498 47 1 0.000000251 -0.000000892 -0.000001362 48 1 -0.000000405 0.000002434 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004595 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000056 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -1.31D-10 DEPred=-6.85D-12 R= 1.91D+01 Trust test= 1.91D+01 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-5.63324617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27036 0.72964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 0.00000 -0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 -0.00000 0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 -0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 -0.00000 0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69989 0.00000 -0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 -0.00000 0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 -0.00000 0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94539 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 0.00000 2.14776 A28 2.10566 0.00000 -0.00000 0.00000 -0.00000 2.10566 A29 2.02976 0.00000 -0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 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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 0.000024 0.000004 NO Predicted change in Energy=-2.329644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709269 2.571364 2 9 0 -3.564334 -1.101383 1.742721 3 9 0 -7.000655 -1.092417 -1.427745 4 8 0 -0.861640 0.273336 -1.259785 5 7 0 -2.120099 2.033935 0.719869 6 7 0 1.546555 -1.026233 0.237133 7 7 0 -1.816559 2.732718 -0.393785 8 7 0 -3.499026 3.732980 0.722368 9 7 0 8.638075 0.955688 -1.671402 10 6 0 -1.551098 -0.214863 -0.139024 11 6 0 -0.886723 -1.567965 0.262910 12 6 0 -1.421555 0.801590 1.018296 13 6 0 -3.028170 -0.455072 -0.473508 14 6 0 -0.802801 -2.519049 -0.932066 15 6 0 0.476094 -1.389256 0.874509 16 6 0 -3.962144 -0.883087 0.470038 17 6 0 -3.505825 -0.255415 -1.770190 18 6 0 2.646859 -0.972231 1.061826 19 6 0 -5.298108 -1.104226 0.181639 20 6 0 -4.838133 -0.464449 -2.111030 21 6 0 -3.125346 2.640819 1.368304 22 6 0 2.399014 -1.310564 2.369016 23 6 0 -5.713731 -0.885734 -1.123071 24 6 0 3.941207 -0.567678 0.495451 25 6 0 -2.673265 3.739746 -0.348546 26 6 0 5.121317 -0.598894 1.252630 27 6 0 4.005414 -0.137027 -0.837301 28 6 0 6.329457 -0.207871 0.701074 29 6 0 5.208897 0.255637 -1.400064 30 6 0 6.380265 0.223330 -0.632142 31 6 0 7.625033 0.627049 -1.205561 32 1 0 -1.531940 -2.012258 1.027364 33 1 0 -0.362458 1.029546 1.164174 34 1 0 -1.834806 0.404883 1.945664 35 1 0 -0.143713 -2.105449 -1.696715 36 1 0 -1.792609 -2.678743 -1.367354 37 1 0 -0.405884 -3.486456 -0.613711 38 1 0 -1.052407 1.228931 -1.322055 39 1 0 -2.797166 0.066040 -2.525143 40 1 0 -5.986651 -1.434908 0.949966 41 1 0 -5.197082 -0.306508 -3.121713 42 1 0 -3.540231 2.262350 2.292248 43 1 0 3.081813 -1.342834 3.205991 44 1 0 -2.693202 4.502180 -1.115153 45 1 0 5.103092 -0.937982 2.283154 46 1 0 3.093017 -0.114446 -1.422612 47 1 0 7.237085 -0.236625 1.294426 48 1 0 5.248638 0.588947 -2.431691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603971 4.267252 6.291342 0.000000 5 N 5.065627 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328567 8.708100 3.119142 4.800210 7 N 5.924174 4.724374 6.524997 2.776758 1.349319 8 N 7.146093 4.941300 6.337890 4.780572 2.188195 9 N 9.347200 12.836921 15.774155 9.533080 11.073351 10 C 3.855033 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663278 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915614 4.097599 6.379213 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249029 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646049 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652270 21 C 5.946986 3.786420 6.064071 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129210 5.858988 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627166 11.121977 5.182230 6.599863 25 C 7.065176 5.348265 6.575772 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547427 7.723583 27 C 4.970653 8.055282 11.063225 4.902561 6.682796 28 C 6.075740 9.988517 13.527977 7.469164 8.741913 29 C 6.288125 9.417440 12.283777 6.072184 7.833942 30 C 6.762371 10.309698 13.468971 7.269224 8.795590 31 C 8.187135 11.699648 14.728092 8.494215 10.032657 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272990 3.889419 7.435484 2.587782 2.072561 34 H 3.395217 2.302453 6.348842 3.352500 2.058586 35 H 4.378019 4.953636 6.936586 2.522884 5.184639 36 H 4.785774 3.911475 5.444614 3.097264 5.164600 37 H 3.825248 4.606208 7.062937 3.842025 5.932258 38 H 5.199043 4.597064 6.386038 0.976439 2.440789 39 H 6.456632 4.490666 4.496179 2.321715 3.855014 40 H 6.931661 2.570471 2.607492 5.836680 5.199619 41 H 8.349398 5.192342 2.596162 4.753846 5.450069 42 H 5.850904 3.408411 6.088296 4.873188 2.131038 43 H 2.446998 6.809605 11.099116 6.173004 6.681561 44 H 8.000522 6.350294 7.067629 4.610712 3.128576 45 H 4.433103 8.685795 12.660778 7.042566 7.965591 46 H 4.898829 7.437318 10.140940 3.976959 6.031778 47 H 6.776344 10.845248 14.520875 8.507256 9.645851 48 H 7.111680 9.897040 12.404841 6.229645 8.143624 6 7 8 9 10 6 N 0.000000 7 N 5.083140 0.000000 8 N 6.952945 2.253224 0.000000 9 N 7.606587 10.681268 12.678828 0.000000 10 C 3.224170 2.970456 4.485742 10.370034 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572231 2.424718 3.605066 10.414142 1.545752 13 C 4.664692 3.411212 4.380822 11.812132 1.533402 14 C 3.019106 5.375733 7.006757 10.087148 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646097 12.912489 2.575000 17 C 5.490907 3.698250 4.703210 12.204541 2.546233 18 C 1.376119 5.980598 7.747654 6.861637 4.431534 19 C 6.845333 5.212911 5.189185 14.208948 3.864437 20 C 6.825959 4.722363 5.238298 13.557958 3.841314 21 C 6.045947 2.196891 1.322757 12.266114 3.592383 22 C 2.313537 6.461598 7.933199 7.770891 4.805643 23 C 7.387939 5.367775 5.444546 14.479842 4.329657 24 C 2.451807 6.695911 8.596756 5.392259 5.540077 25 C 6.392532 1.322913 1.352326 11.723793 4.116077 26 C 3.740692 7.870480 9.662123 4.830556 6.826808 27 C 2.826850 6.505959 8.586393 4.832318 5.600757 28 C 4.874536 8.729453 10.589137 3.508879 7.925210 29 C 4.211455 7.517018 9.613769 3.510406 6.892686 30 C 5.067721 8.575649 10.571316 2.591161 7.958749 31 C 6.462399 9.707547 11.709330 1.162439 9.276190 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954651 2.728084 4.164349 9.436924 2.158644 34 H 4.049787 3.300329 3.916926 11.093591 2.193285 35 H 2.785944 5.282414 7.155231 9.300053 2.825146 36 H 4.056500 5.498393 6.956220 11.049918 2.763662 37 H 3.254021 6.380948 7.966987 10.131364 3.498595 38 H 3.777756 1.925354 4.054118 9.700625 1.932045 39 H 5.262237 3.551823 4.948271 11.501525 2.706502 40 H 7.577885 6.046854 5.739960 15.048891 4.727424 41 H 7.568123 5.301549 5.829050 13.968110 4.711478 42 H 6.396380 3.225999 2.151504 12.873578 4.000540 43 H 3.357286 7.318645 8.674082 7.742365 5.824544 44 H 7.097012 2.102349 2.148838 11.886330 4.950528 45 H 4.104016 8.277778 9.912132 5.632104 7.118153 46 H 2.444924 5.767908 7.928345 5.652853 4.819283 47 H 5.841530 9.676545 11.460763 3.490059 8.904348 48 H 4.841162 7.659362 9.816041 3.492967 7.220724 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438505 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822605 20 C 4.739935 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603645 6.108203 5.427311 22 C 3.911266 4.569724 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935945 5.559450 7.037314 5.324591 3.581296 25 C 5.633597 3.473874 4.211659 6.558326 6.141742 26 C 6.165646 6.695181 8.331529 6.599626 4.727129 27 C 5.214504 5.811732 7.050163 5.366744 4.117581 28 C 7.356296 7.822903 9.434295 7.673187 5.973910 29 C 6.576290 7.078801 8.319428 6.637652 5.502616 30 C 7.537835 7.995418 9.434195 7.694611 6.303147 31 C 8.912042 9.317551 10.733016 9.000063 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620471 6.463347 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871508 3.911010 6.383690 5.610265 43 H 4.945876 5.446548 7.187400 5.796311 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352649 6.870007 8.599408 6.907748 4.857678 46 H 4.559828 5.213302 6.203689 4.604362 3.708126 47 H 8.296550 8.725032 10.418674 8.649075 6.871381 48 H 7.039588 7.512597 8.569132 6.966235 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731625 4.287549 6.816628 4.489369 4.968108 22 C 6.652307 7.287900 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790310 1.469619 9.260200 9.158669 25 C 4.868457 4.321521 7.245385 5.534886 5.046609 26 C 9.121540 9.147842 2.509727 10.486506 10.512988 27 C 8.108497 7.569875 2.479904 9.408998 8.940800 28 C 10.316315 10.141113 3.778348 11.673625 11.519063 29 C 9.428784 8.737537 3.759335 10.712057 10.097861 30 C 10.459655 9.962887 4.270505 11.781725 11.336339 31 C 11.804695 11.180052 5.699207 13.112178 12.543594 32 H 2.737067 3.848251 4.306414 3.965324 4.814161 33 H 4.134940 4.488026 3.615740 5.466169 5.743749 34 H 2.891696 4.127454 4.771052 4.169371 5.121765 35 H 4.557347 3.838206 4.084242 5.576599 4.990202 36 H 3.362630 2.994980 5.340598 4.143309 3.838146 37 H 4.538616 4.624577 4.295113 5.499224 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410365 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659540 4.779511 7.089185 4.344955 5.339367 43 H 7.570610 8.327175 2.219003 8.912167 9.579552 44 H 5.755358 4.870743 7.951394 6.316566 5.500900 45 H 9.244940 9.539861 2.743336 10.612680 10.879386 46 H 7.344946 6.609493 2.665950 8.600248 7.968661 47 H 11.248123 11.171497 4.654609 12.614360 12.548303 48 H 9.768594 8.819930 4.627223 10.996827 10.146695 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034209 8.842611 0.000000 24 C 7.809770 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589221 7.938355 0.000000 26 C 8.860958 3.027165 11.096148 1.402481 9.063282 27 C 7.964224 3.773351 9.752128 1.402074 7.737765 28 C 9.897147 4.409801 12.199400 2.423938 9.886070 29 C 9.100141 4.955239 10.985593 2.424430 8.681773 30 C 10.010128 5.216334 12.154660 2.801100 9.716584 31 C 11.236134 6.621422 13.424528 4.229821 10.792511 32 H 4.930142 4.212457 4.835370 5.685515 6.023396 33 H 3.204905 3.814903 6.126655 4.638949 3.869540 34 H 2.645420 4.587724 5.111642 6.034179 4.133730 35 H 6.388391 4.860810 5.730783 4.884353 6.510184 36 H 6.128438 5.779453 4.318536 6.387745 6.558242 37 H 6.990519 4.636660 5.932659 5.352262 7.578214 38 H 3.678116 5.655559 5.122436 5.609574 3.143103 39 H 4.679329 7.269670 3.373134 7.411562 4.271890 40 H 4.997361 8.505794 2.161842 9.976023 6.280263 41 H 5.756655 9.426394 2.144062 9.831603 5.516546 42 H 1.081222 6.931539 5.128249 8.198138 3.147717 43 H 7.601013 1.080640 9.813832 2.947279 8.460986 44 H 3.133524 8.476915 6.176834 8.503699 1.081383 45 H 9.019532 2.730976 11.340580 2.164020 9.448741 46 H 7.351785 4.035937 8.845531 2.145650 7.018434 47 H 10.754772 5.070998 13.190499 3.407457 10.803977 48 H 9.421983 5.897058 11.138254 3.408126 8.776308 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136428 8.072411 7.514960 8.387776 33 H 5.721139 4.944199 6.821099 6.181768 7.024318 34 H 7.062260 6.492051 8.281283 7.799353 8.611935 35 H 6.220039 4.672101 7.159059 5.857744 7.008481 36 H 7.680656 6.352822 8.737938 7.591623 8.703932 37 H 6.509316 5.543304 7.605432 6.793186 7.733994 38 H 6.934322 5.261405 7.787770 6.336980 7.532052 39 H 8.798641 7.011786 9.683942 8.086952 9.371948 40 H 11.143495 10.233288 12.379583 11.563774 12.577496 41 H 11.211143 9.483311 12.144320 10.562409 11.853845 42 H 9.180956 8.513979 10.297794 9.706045 10.541627 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627776 8.152969 10.338841 8.975382 10.043388 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341323 3.261744 0.000000 34 H 9.973371 2.603377 1.780094 0.000000 35 H 8.249921 3.058834 4.249792 4.735872 0.000000 36 H 9.982306 2.499366 4.712258 4.526215 1.776515 37 H 9.042502 2.476770 4.853559 4.871831 1.774490 38 H 8.699069 4.031753 2.587880 3.459652 3.476231 39 H 10.520373 4.305859 4.524070 4.585746 3.527388 40 H 13.934701 4.492636 6.144181 4.649093 6.449377 41 H 12.998069 5.792900 6.597534 6.122850 5.550076 42 H 11.814059 4.889319 3.590348 2.545345 6.820984 43 H 6.631974 5.145994 4.654052 5.368061 5.917950 44 H 11.022286 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837742 5.915701 7.074716 6.688146 46 H 4.597401 5.567252 4.465478 5.991529 3.809940 47 H 2.673270 8.950977 7.705401 9.117831 8.180196 48 H 2.674341 8.044101 6.678980 8.328883 6.072677 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950463 6.148081 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392283 7.163624 4.507817 5.346324 4.632106 43 H 6.816167 5.599042 6.648981 8.330259 9.345328 44 H 7.241570 8.324757 3.667312 4.655988 7.096516 45 H 7.994195 6.725724 7.455415 9.302787 11.180640 46 H 5.517972 4.926163 4.358820 5.995198 9.476978 47 H 9.725451 8.521582 8.815299 10.740898 13.282384 48 H 7.835163 7.203304 6.429933 8.063320 11.906440 41 42 43 44 45 41 H 0.000000 42 H 6.217328 0.000000 43 H 10.471576 7.594981 0.000000 44 H 5.780933 4.164694 9.283710 0.000000 45 H 11.649246 9.216791 2.258562 10.095843 0.000000 46 H 8.464607 7.965508 4.788845 7.408650 4.295500 47 H 13.195289 11.108153 4.705748 11.263789 2.454264 48 H 10.506714 10.117317 6.341165 8.950949 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319714049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000476 -0.000002305 -0.000001609 2 9 0.000000359 -0.000001762 -0.000000233 3 9 -0.000000149 0.000000987 0.000000262 4 8 -0.000000226 0.000001062 0.000000471 5 7 -0.000000061 -0.000000714 0.000002331 6 7 0.000000047 -0.000000167 -0.000001113 7 7 -0.000000120 0.000000305 0.000002776 8 7 -0.000000052 -0.000000887 0.000004141 9 7 -0.000000324 0.000001850 -0.000000476 10 6 0.000000009 0.000000023 0.000000148 11 6 0.000000107 -0.000000287 -0.000001180 12 6 0.000000169 -0.000001035 0.000001042 13 6 -0.000000024 0.000000306 0.000000141 14 6 -0.000000041 0.000000788 -0.000002073 15 6 0.000000229 -0.000000793 -0.000001257 16 6 0.000000024 -0.000000606 -0.000000173 17 6 -0.000000304 0.000001436 0.000000431 18 6 0.000000171 -0.000000871 -0.000001306 19 6 0.000000072 -0.000000402 -0.000000061 20 6 -0.000000361 0.000001677 0.000000503 21 6 0.000000084 -0.000001379 0.000003020 22 6 0.000000449 -0.000002074 -0.000001434 23 6 -0.000000135 0.000000765 0.000000206 24 6 0.000000168 -0.000000288 -0.000001069 25 6 -0.000000179 0.000000166 0.000003857 26 6 0.000000241 -0.000000933 -0.000001306 27 6 -0.000000149 0.000000908 -0.000000718 28 6 0.000000112 -0.000000391 -0.000001131 29 6 -0.000000230 0.000001466 -0.000000563 30 6 -0.000000120 0.000000816 -0.000000766 31 6 -0.000000219 0.000001400 -0.000000620 32 1 0.000000259 -0.000001006 -0.000001495 33 1 0.000000144 -0.000001081 0.000001078 34 1 0.000000304 -0.000001857 0.000000744 35 1 -0.000000197 0.000001511 -0.000001800 36 1 -0.000000109 0.000001148 -0.000002048 37 1 0.000000038 0.000000528 -0.000003011 38 1 -0.000000274 0.000001156 0.000001373 39 1 -0.000000417 0.000002155 0.000000608 40 1 0.000000222 -0.000001129 -0.000000238 41 1 -0.000000499 0.000002594 0.000000664 42 1 0.000000300 -0.000002228 0.000002668 43 1 0.000000599 -0.000002792 -0.000001633 44 1 -0.000000370 0.000000889 0.000004594 45 1 0.000000412 -0.000001859 -0.000001618 46 1 -0.000000234 0.000001390 -0.000000537 47 1 0.000000225 -0.000000874 -0.000001333 48 1 -0.000000423 0.000002393 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004594 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000022 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 1.11D-10 DEPred=-2.33D-11 R=-4.74D+00 Trust test=-4.74D+00 RLast= 6.64D-05 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 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-7.36068890D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73922 0.26078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 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-3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.275506D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709265 2.571364 2 9 0 -3.564334 -1.101386 1.742719 3 9 0 -7.000654 -1.092418 -1.427749 4 8 0 -0.861640 0.273340 -1.259783 5 7 0 -2.120102 2.033935 0.719873 6 7 0 1.546556 -1.026232 0.237133 7 7 0 -1.816562 2.732720 -0.393780 8 7 0 -3.499031 3.732978 0.722374 9 7 0 8.638078 0.955679 -1.671405 10 6 0 -1.551098 -0.214861 -0.139023 11 6 0 -0.886722 -1.567963 0.262909 12 6 0 -1.421557 0.801590 1.018299 13 6 0 -3.028170 -0.455071 -0.473508 14 6 0 -0.802800 -2.519045 -0.932068 15 6 0 0.476095 -1.389254 0.874509 16 6 0 -3.962144 -0.883088 0.470037 17 6 0 -3.505824 -0.255412 -1.770191 18 6 0 2.646860 -0.972229 1.061826 19 6 0 -5.298108 -1.104228 0.181637 20 6 0 -4.838131 -0.464447 -2.111032 21 6 0 -3.125350 2.640816 1.368309 22 6 0 2.399014 -1.310560 2.369016 23 6 0 -5.713730 -0.885734 -1.123073 24 6 0 3.941208 -0.567678 0.495451 25 6 0 -2.673270 3.739747 -0.348540 26 6 0 5.121317 -0.598885 1.252632 27 6 0 4.005417 -0.137038 -0.837305 28 6 0 6.329456 -0.207864 0.701076 29 6 0 5.208901 0.255623 -1.400069 30 6 0 6.380267 0.223326 -0.632144 31 6 0 7.625036 0.627042 -1.205563 32 1 0 -1.531939 -2.012258 1.027363 33 1 0 -0.362460 1.029547 1.164178 34 1 0 -1.834807 0.404881 1.945666 35 1 0 -0.143712 -2.105444 -1.696717 36 1 0 -1.792608 -2.678740 -1.367356 37 1 0 -0.405881 -3.486453 -0.613714 38 1 0 -1.052408 1.228935 -1.322052 39 1 0 -2.797165 0.066044 -2.525142 40 1 0 -5.986651 -1.434912 0.949963 41 1 0 -5.197080 -0.306505 -3.121715 42 1 0 -3.540235 2.262346 2.292251 43 1 0 3.081813 -1.342830 3.205992 44 1 0 -2.693207 4.502182 -1.115145 45 1 0 5.103090 -0.937962 2.283160 46 1 0 3.093022 -0.114464 -1.422619 47 1 0 7.237083 -0.236611 1.294430 48 1 0 5.248644 0.588924 -2.431699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603969 4.267252 6.291342 0.000000 5 N 5.065624 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328568 8.708100 3.119143 4.800213 7 N 5.924171 4.724374 6.524996 2.776759 1.349319 8 N 7.146090 4.941300 6.337888 4.780572 2.188195 9 N 9.347201 12.836924 15.774155 9.533082 11.073359 10 C 3.855032 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663275 2.955943 6.379400 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417160 2.905838 14 C 3.915615 4.097598 6.379213 2.812165 5.019345 15 C 1.747908 4.142671 7.828810 3.018104 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249028 3.613811 3.609941 2.744413 3.655373 18 C 2.535927 6.249738 9.964284 4.387583 5.646050 19 C 6.528529 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652270 21 C 5.946983 3.786419 6.064070 4.199547 1.341379 22 C 1.711330 5.999793 10.139859 5.129209 5.858987 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627168 11.121978 5.182230 6.599867 25 C 7.065173 5.348265 6.575771 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547425 7.723582 27 C 4.970654 8.055286 11.063226 4.902565 6.682808 28 C 6.075740 9.988518 13.527977 7.469163 8.741914 29 C 6.288125 9.417444 12.283778 6.072188 7.833954 30 C 6.762371 10.309700 13.468972 7.269226 8.795597 31 C 8.187135 11.699651 14.728092 8.494217 10.032665 32 H 2.769453 2.339242 6.064695 3.302164 4.100263 33 H 3.272986 3.889419 7.435484 2.587782 2.072560 34 H 3.395215 2.302454 6.348842 3.352500 2.058586 35 H 4.378020 4.953636 6.936585 2.522884 5.184639 36 H 4.785775 3.911474 5.444613 3.097265 5.164600 37 H 3.825251 4.606207 7.062937 3.842026 5.932258 38 H 5.199040 4.597064 6.386038 0.976439 2.440790 39 H 6.456631 4.490666 4.496179 2.321715 3.855014 40 H 6.931662 2.570471 2.607492 5.836679 5.199619 41 H 8.349398 5.192342 2.596162 4.753846 5.450068 42 H 5.850901 3.408410 6.088295 4.873188 2.131038 43 H 2.446998 6.809605 11.099116 6.173003 6.681560 44 H 8.000519 6.350294 7.067628 4.610712 3.128576 45 H 4.433103 8.685794 12.660778 7.042563 7.965585 46 H 4.898829 7.437323 10.140942 3.976966 6.031795 47 H 6.776344 10.845249 14.520875 8.507254 9.645850 48 H 7.111680 9.897045 12.404842 6.229651 8.143641 6 7 8 9 10 6 N 0.000000 7 N 5.083143 0.000000 8 N 6.952948 2.253224 0.000000 9 N 7.606587 10.681277 12.678840 0.000000 10 C 3.224171 2.970456 4.485742 10.370037 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572233 2.424718 3.605066 10.414149 1.545752 13 C 4.664692 3.411212 4.380822 11.812134 1.533402 14 C 3.019105 5.375733 7.006756 10.087145 2.549144 15 C 1.297660 4.884210 6.485525 8.865571 2.552638 16 C 5.515480 4.292292 4.646096 12.912491 2.575000 17 C 5.490907 3.698249 4.703209 12.204542 2.546233 18 C 1.376119 5.980600 7.747656 6.861637 4.431535 19 C 6.845333 5.212911 5.189184 14.208949 3.864437 20 C 6.825959 4.722363 5.238296 13.557958 3.841314 21 C 6.045950 2.196891 1.322757 12.266123 3.592382 22 C 2.313537 6.461597 7.933198 7.770892 4.805643 23 C 7.387940 5.367774 5.444545 14.479843 4.329657 24 C 2.451807 6.695915 8.596761 5.392259 5.540079 25 C 6.392535 1.322913 1.352326 11.723804 4.116077 26 C 3.740692 7.870478 9.662122 4.830556 6.826808 27 C 2.826850 6.505972 8.586406 4.832318 5.600761 28 C 4.874536 8.729454 10.589139 3.508879 7.925211 29 C 4.211455 7.517031 9.613784 3.510407 6.892690 30 C 5.067721 8.575656 10.571325 2.591161 7.958752 31 C 6.462399 9.707556 11.709340 1.162439 9.276193 32 H 3.327738 4.961398 6.080312 10.932576 2.142769 33 H 2.954655 2.728084 4.164349 9.436931 2.158644 34 H 4.049789 3.300329 3.916926 11.093597 2.193285 35 H 2.785943 5.282414 7.155231 9.300051 2.825146 36 H 4.056499 5.498393 6.956219 11.049916 2.763662 37 H 3.254019 6.380949 7.966987 10.131359 3.498595 38 H 3.777757 1.925354 4.054118 9.700630 1.932045 39 H 5.262237 3.551823 4.948270 11.501525 2.706502 40 H 7.577885 6.046854 5.739959 15.048892 4.727424 41 H 7.568123 5.301548 5.829048 13.968110 4.711478 42 H 6.396382 3.225999 2.151504 12.873588 4.000539 43 H 3.357286 7.318643 8.674081 7.742365 5.824543 44 H 7.097015 2.102349 2.148838 11.886342 4.950528 45 H 4.104016 8.277771 9.912125 5.632104 7.118150 46 H 2.444924 5.767926 7.928364 5.652853 4.819289 47 H 5.841531 9.676542 11.460761 3.490059 8.904347 48 H 4.841162 7.659380 9.816062 3.492967 7.220729 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824096 4.485284 17 C 3.565948 3.638283 1.396210 3.623924 4.912811 18 C 3.671426 4.438507 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842503 5.822605 20 C 4.739935 4.802972 2.440806 4.679234 6.165202 21 C 4.893587 2.531437 3.603644 6.108203 5.427312 22 C 3.911266 4.569724 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935946 5.559453 7.037314 5.324590 3.581296 25 C 5.633597 3.473874 4.211659 6.558326 6.141742 26 C 6.165646 6.695180 8.331529 6.599628 4.727129 27 C 5.214504 5.811741 7.050166 5.366739 4.117581 28 C 7.356296 7.822904 9.434295 7.673187 5.973910 29 C 6.576289 7.078810 8.319431 6.637647 5.502616 30 C 7.537835 7.995424 9.434197 7.694608 6.303147 31 C 8.912042 9.317557 10.733018 9.000060 7.713593 32 H 1.094573 2.816027 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115537 35 H 2.163581 4.177924 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620471 6.463347 41 H 5.623712 5.711581 3.426257 5.385126 7.023322 42 H 5.082384 2.871508 3.911009 6.383689 5.610266 43 H 4.945876 5.446547 7.187400 5.796312 3.496817 44 H 6.481442 4.456799 5.009816 7.273568 6.979414 45 H 6.352650 6.870002 8.599406 6.907752 4.857679 46 H 4.559827 5.213315 6.203693 4.604354 3.708125 47 H 8.296550 8.725030 10.418673 8.649076 6.871382 48 H 7.039588 7.512609 8.569136 6.966229 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731624 4.287549 6.816630 4.489368 4.968107 22 C 6.652307 7.287900 1.372822 8.004554 8.553537 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909685 7.790310 1.469619 9.260201 9.158669 25 C 4.868457 4.321520 7.245387 5.534886 5.046608 26 C 9.121540 9.147841 2.509727 10.486506 10.512988 27 C 8.108500 7.569877 2.479904 9.409000 8.940801 28 C 10.316315 10.141113 3.778348 11.673626 11.519063 29 C 9.428787 8.737539 3.759335 10.712060 10.097863 30 C 10.459657 9.962888 4.270505 11.781726 11.336340 31 C 11.804697 11.180053 5.699207 13.112180 12.543594 32 H 2.737067 3.848251 4.306414 3.965325 4.814161 33 H 4.134940 4.488026 3.615742 5.466169 5.743748 34 H 2.891697 4.127454 4.771053 4.169372 5.121765 35 H 4.557346 3.838205 4.084241 5.576597 4.990200 36 H 3.362628 2.994980 5.340598 4.143308 3.838146 37 H 4.538616 4.624577 4.295112 5.499223 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659539 4.779511 7.089187 4.344955 5.339366 43 H 7.570610 8.327174 2.219003 8.912167 9.579551 44 H 5.755358 4.870743 7.951396 6.316565 5.500899 45 H 9.244939 9.539860 2.743336 10.612679 10.879385 46 H 7.344950 6.609496 2.665950 8.600251 7.968663 47 H 11.248122 11.171496 4.654609 12.614360 12.548302 48 H 9.768598 8.819933 4.627223 10.996830 10.146697 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034208 8.842611 0.000000 24 C 7.809774 2.537811 9.794826 0.000000 25 C 2.087964 7.656290 5.589220 7.938360 0.000000 26 C 8.860957 3.027165 11.096148 1.402481 9.063281 27 C 7.964236 3.773352 9.752130 1.402074 7.737779 28 C 9.897149 4.409801 12.199400 2.423938 9.886071 29 C 9.100154 4.955239 10.985595 2.424430 8.681788 30 C 10.010136 5.216334 12.154661 2.801100 9.716593 31 C 11.236143 6.621422 13.424529 4.229822 10.792521 32 H 4.930142 4.212457 4.835371 5.685515 6.023396 33 H 3.204906 3.814902 6.126655 4.638953 3.869540 34 H 2.645420 4.587723 5.111642 6.034182 4.133730 35 H 6.388390 4.860810 5.730782 4.884352 6.510184 36 H 6.128438 5.779454 4.318535 6.387745 6.558242 37 H 6.990519 4.636661 5.932659 5.352259 7.578214 38 H 3.678116 5.655557 5.122435 5.609575 3.143103 39 H 4.679328 7.269669 3.373134 7.411562 4.271889 40 H 4.997361 8.505794 2.161842 9.976024 6.280263 41 H 5.756654 9.426393 2.144062 9.831603 5.516545 42 H 1.081221 6.931539 5.128248 8.198142 3.147717 43 H 7.601012 1.080640 9.813832 2.947279 8.460984 44 H 3.133524 8.476914 6.176833 8.503703 1.081383 45 H 9.019525 2.730976 11.340579 2.164020 9.448734 46 H 7.351802 4.035937 8.845533 2.145650 7.018454 47 H 10.754770 5.070998 13.190498 3.407457 10.803975 48 H 9.422001 5.897058 11.138257 3.408126 8.776329 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136428 8.072412 7.514960 8.387776 33 H 5.721138 4.944210 6.821100 6.181778 7.024324 34 H 7.062259 6.492059 8.281284 7.799362 8.611940 35 H 6.220041 4.672096 7.159059 5.857739 7.008479 36 H 7.680657 6.352818 8.737939 7.591619 8.703930 37 H 6.509318 5.543296 7.605432 6.793178 7.733990 38 H 6.934320 5.261412 7.787770 6.336987 7.532056 39 H 8.798640 7.011787 9.683942 8.086954 9.371949 40 H 11.143495 10.233290 12.379583 11.563777 12.577498 41 H 11.211142 9.483312 12.144320 10.562409 11.853845 42 H 9.180955 8.513991 10.297796 9.706057 10.541634 43 H 2.920384 4.319170 4.255578 5.319337 5.297540 44 H 9.627774 8.152983 10.338842 8.975397 10.043397 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341330 3.261744 0.000000 34 H 9.973376 2.603377 1.780094 0.000000 35 H 8.249919 3.058834 4.249792 4.735872 0.000000 36 H 9.982304 2.499366 4.712259 4.526215 1.776515 37 H 9.042498 2.476770 4.853559 4.871831 1.774490 38 H 8.699073 4.031753 2.587879 3.459652 3.476232 39 H 10.520374 4.305860 4.524069 4.585746 3.527387 40 H 13.934703 4.492636 6.144181 4.649093 6.449376 41 H 12.998069 5.792901 6.597534 6.122850 5.550075 42 H 11.814068 4.889318 3.590348 2.545345 6.820984 43 H 6.631975 5.145994 4.654051 5.368060 5.917950 44 H 11.022296 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837743 5.915695 7.074712 6.688151 46 H 4.597401 5.567251 4.465494 5.991541 3.809931 47 H 2.673270 8.950977 7.705400 9.117830 8.180198 48 H 2.674341 8.044100 6.678995 8.328894 6.072670 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143795 4.689566 2.417420 0.000000 40 H 4.950462 6.148080 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392282 7.163623 4.507817 5.346323 4.632105 43 H 6.816168 5.599043 6.648980 8.330258 9.345329 44 H 7.241570 8.324757 3.667312 4.655987 7.096515 45 H 7.994199 6.725730 7.455410 9.302785 11.180640 46 H 5.517965 4.926151 4.358832 5.995201 9.476981 47 H 9.725452 8.521584 8.815297 10.740897 13.282384 48 H 7.835157 7.203293 6.429944 8.063323 11.906443 41 42 43 44 45 41 H 0.000000 42 H 6.217327 0.000000 43 H 10.471576 7.594981 0.000000 44 H 5.780932 4.164694 9.283709 0.000000 45 H 11.649245 9.216785 2.258561 10.095835 0.000000 46 H 8.464608 7.965525 4.788846 7.408671 4.295500 47 H 13.195288 11.108151 4.705748 11.263786 2.454264 48 H 10.506715 10.117334 6.341166 8.950972 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318751886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2415 907. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3556 3038. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000443 -0.000002326 -0.000001629 2 9 0.000000397 -0.000001776 -0.000000113 3 9 -0.000000107 0.000000996 0.000000279 4 8 -0.000000225 0.000001039 0.000000470 5 7 -0.000000131 -0.000000700 0.000002396 6 7 -0.000000042 -0.000000177 -0.000001068 7 7 -0.000000108 0.000000377 0.000002650 8 7 -0.000000057 -0.000000939 0.000004229 9 7 -0.000000377 0.000001844 -0.000000449 10 6 0.000000039 -0.000000004 0.000000166 11 6 0.000000131 -0.000000271 -0.000001161 12 6 0.000000214 -0.000001108 0.000001033 13 6 0.000000050 0.000000335 0.000000140 14 6 -0.000000030 0.000000800 -0.000002072 15 6 0.000000297 -0.000000768 -0.000001305 16 6 -0.000000084 -0.000000602 -0.000000277 17 6 -0.000000360 0.000001429 0.000000383 18 6 0.000000146 -0.000000867 -0.000001416 19 6 0.000000026 -0.000000393 -0.000000109 20 6 -0.000000402 0.000001653 0.000000558 21 6 0.000000034 -0.000001331 0.000003057 22 6 0.000000464 -0.000002084 -0.000001362 23 6 -0.000000093 0.000000776 0.000000199 24 6 0.000000231 -0.000000284 -0.000001042 25 6 -0.000000111 0.000000121 0.000003812 26 6 0.000000217 -0.000000958 -0.000001317 27 6 -0.000000197 0.000000910 -0.000000694 28 6 0.000000080 -0.000000449 -0.000001017 29 6 -0.000000321 0.000001495 -0.000000620 30 6 -0.000000180 0.000000801 -0.000000727 31 6 0.000000006 0.000001466 -0.000000728 32 1 0.000000253 -0.000001006 -0.000001496 33 1 0.000000138 -0.000001071 0.000001079 34 1 0.000000299 -0.000001851 0.000000747 35 1 -0.000000206 0.000001502 -0.000001792 36 1 -0.000000111 0.000001147 -0.000002051 37 1 0.000000033 0.000000530 -0.000003012 38 1 -0.000000283 0.000001176 0.000001380 39 1 -0.000000408 0.000002149 0.000000609 40 1 0.000000234 -0.000001121 -0.000000238 41 1 -0.000000487 0.000002591 0.000000673 42 1 0.000000318 -0.000002217 0.000002643 43 1 0.000000618 -0.000002791 -0.000001613 44 1 -0.000000375 0.000000891 0.000004590 45 1 0.000000418 -0.000001884 -0.000001641 46 1 -0.000000235 0.000001413 -0.000000530 47 1 0.000000258 -0.000000894 -0.000001342 48 1 -0.000000416 0.000002432 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004590 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000043 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= -4.00D-11 DEPred=-2.28D-12 R= 1.76D+01 Trust test= 1.76D+01 RLast= 1.78D-05 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= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.30773660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63846 0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 -0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 -0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 -0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 -0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 -0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 -0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 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0.00000 -0.98960 D11 1.09528 0.00000 0.00000 0.00001 0.00001 1.09528 D12 -3.12681 0.00000 0.00000 0.00001 0.00001 -3.12680 D13 2.10344 0.00000 0.00000 0.00001 0.00001 2.10346 D14 -2.09486 0.00000 0.00000 0.00001 0.00001 -2.09484 D15 -0.03376 0.00000 0.00000 0.00001 0.00001 -0.03374 D16 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00619 D17 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D18 -3.10328 -0.00000 0.00000 -0.00001 -0.00001 -3.10328 D19 0.04556 0.00000 0.00000 -0.00001 -0.00001 0.04556 D20 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00668 D21 -3.12327 0.00000 0.00000 0.00000 0.00000 -3.12327 D22 0.00322 0.00000 0.00000 -0.00000 -0.00000 0.00322 D23 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13439 D24 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D27 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D30 -0.91556 0.00000 0.00000 0.00000 0.00000 -0.91555 D31 1.25025 -0.00000 0.00000 0.00000 0.00000 1.25025 D32 -2.98393 0.00000 0.00000 0.00000 0.00000 -2.98393 D33 -2.98616 0.00000 0.00000 0.00000 0.00000 -2.98615 D34 -0.82035 0.00000 0.00000 0.00000 0.00000 -0.82035 D35 1.22865 0.00000 0.00000 0.00000 0.00000 1.22866 D36 1.18097 -0.00000 0.00000 0.00000 0.00000 1.18097 D37 -2.93641 -0.00000 0.00000 0.00000 0.00000 -2.93641 D38 -0.88741 0.00000 0.00000 0.00000 0.00000 -0.88741 D39 1.16969 -0.00000 0.00000 -0.00000 -0.00000 1.16969 D40 -0.91474 0.00000 0.00000 -0.00000 -0.00000 -0.91474 D41 -3.01566 -0.00000 0.00000 -0.00000 -0.00000 -3.01566 D42 -3.06226 -0.00000 0.00000 0.00000 0.00000 -3.06226 D43 1.13650 0.00000 0.00000 -0.00000 -0.00000 1.13650 D44 -0.96442 -0.00000 0.00000 -0.00000 -0.00000 -0.96442 D45 -0.95673 0.00000 0.00000 -0.00000 -0.00000 -0.95674 D46 -3.04116 0.00000 0.00000 -0.00000 -0.00000 -3.04116 D47 1.14110 0.00000 0.00000 -0.00000 -0.00000 1.14110 D48 -3.09023 0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 0.00000 0.00000 0.00000 0.00000 0.05674 D50 1.13269 0.00000 0.00000 -0.00000 -0.00000 1.13268 D51 -2.00353 0.00000 0.00000 0.00000 0.00000 -2.00353 D52 -0.97995 -0.00000 0.00000 0.00000 0.00000 -0.97995 D53 2.16702 -0.00000 0.00000 0.00000 0.00000 2.16703 D54 1.12570 0.00000 0.00000 0.00001 0.00001 1.12570 D55 -0.97618 0.00000 0.00000 0.00001 0.00001 -0.97617 D56 -3.06617 0.00000 0.00000 0.00001 0.00001 -3.06616 D57 -1.06771 -0.00000 0.00000 0.00001 0.00001 -1.06770 D58 3.11360 -0.00000 0.00000 0.00001 0.00001 3.11361 D59 1.02361 -0.00000 0.00000 0.00001 0.00001 1.02362 D60 -3.11752 0.00000 0.00000 0.00000 0.00000 -3.11751 D61 1.06379 0.00000 0.00000 0.00001 0.00001 1.06380 D62 -1.02620 0.00000 0.00000 0.00001 0.00001 -1.02619 D63 1.92718 0.00000 0.00000 0.00002 0.00002 1.92720 D64 -1.24112 0.00000 0.00000 0.00002 0.00002 -1.24109 D65 -2.17871 0.00000 0.00000 0.00002 0.00002 -2.17868 D66 0.93618 0.00000 0.00000 0.00003 0.00003 0.93620 D67 -0.11112 0.00000 0.00000 0.00002 0.00002 -0.11109 D68 3.00377 0.00000 0.00000 0.00003 0.00003 3.00380 D69 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D70 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D71 3.13620 0.00000 0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D74 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D75 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D86 -3.13559 0.00000 0.00000 0.00001 0.00001 -3.13558 D87 3.13902 -0.00000 0.00000 -0.00001 -0.00001 3.13901 D88 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D89 -3.04737 0.00000 0.00000 0.00006 0.00006 -3.04731 D90 0.09480 0.00000 0.00000 0.00006 0.00006 0.09486 D91 0.09871 0.00000 0.00000 0.00007 0.00007 0.09878 D92 -3.04230 0.00000 0.00000 0.00007 0.00007 -3.04223 D93 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13666 D102 0.01224 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00001 0.00001 -3.12992 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14008 D109 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 0.00000 0.00000 -0.00001 -0.00001 3.13215 D112 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.837892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709294 2.571366 2 9 0 -3.564332 -1.101360 1.742731 3 9 0 -7.000662 -1.092412 -1.427725 4 8 0 -0.861639 0.273307 -1.259799 5 7 0 -2.120079 2.033937 0.719842 6 7 0 1.546548 -1.026237 0.237139 7 7 0 -1.816540 2.732704 -0.393823 8 7 0 -3.498984 3.732999 0.722338 9 7 0 8.638054 0.955750 -1.671382 10 6 0 -1.551096 -0.214874 -0.139031 11 6 0 -0.886729 -1.567976 0.262918 12 6 0 -1.421543 0.801590 1.018279 13 6 0 -3.028171 -0.455079 -0.473507 14 6 0 -0.802813 -2.519074 -0.932046 15 6 0 0.476090 -1.389268 0.874515 16 6 0 -3.962145 -0.883077 0.470047 17 6 0 -3.505828 -0.255435 -1.770191 18 6 0 2.646854 -0.972242 1.061829 19 6 0 -5.298111 -1.104212 0.181654 20 6 0 -4.838138 -0.464466 -2.111025 21 6 0 -3.125312 2.640840 1.368281 22 6 0 2.399014 -1.310587 2.369017 23 6 0 -5.713736 -0.885733 -1.123058 24 6 0 3.941200 -0.567677 0.495456 25 6 0 -2.673233 3.739744 -0.348585 26 6 0 5.121322 -0.598962 1.252612 27 6 0 4.005390 -0.136944 -0.837271 28 6 0 6.329458 -0.207922 0.701060 29 6 0 5.208869 0.255735 -1.400030 30 6 0 6.380249 0.223363 -0.632130 31 6 0 7.625015 0.627098 -1.205545 32 1 0 -1.531948 -2.012255 1.027377 33 1 0 -0.362444 1.029538 1.164153 34 1 0 -1.834795 0.404894 1.945651 35 1 0 -0.143718 -2.105489 -1.696699 36 1 0 -1.792621 -2.678763 -1.367337 37 1 0 -0.405906 -3.486482 -0.613679 38 1 0 -1.052400 1.228903 -1.322080 39 1 0 -2.797169 0.066006 -2.525149 40 1 0 -5.986654 -1.434880 0.949986 41 1 0 -5.197089 -0.306536 -3.121709 42 1 0 -3.540192 2.262386 2.292232 43 1 0 3.081815 -1.342858 3.205990 44 1 0 -2.693168 4.502169 -1.115200 45 1 0 5.103109 -0.938119 2.283113 46 1 0 3.092982 -0.114313 -1.422565 47 1 0 7.237097 -0.236730 1.294393 48 1 0 5.248598 0.589110 -2.431637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432254 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603983 4.267253 6.291342 0.000000 5 N 5.065647 3.600313 6.181116 2.932996 0.000000 6 N 2.560129 5.328559 8.708097 3.119135 4.800190 7 N 5.924194 4.724372 6.524997 2.776758 1.349319 8 N 7.146111 4.941306 6.337911 4.780578 2.188195 9 N 9.347199 12.836903 15.774148 9.533063 11.073295 10 C 3.855044 2.894824 5.668207 1.403493 2.473571 11 C 2.831674 3.094695 6.361180 2.389481 3.834541 12 C 3.663296 2.955942 6.379401 2.404624 1.447652 13 C 5.009707 2.369992 4.134902 2.417160 2.905841 14 C 3.915603 4.097601 6.379216 2.812165 5.019346 15 C 1.747907 4.142668 7.828809 3.018107 4.299110 16 C 5.222586 1.351158 3.588585 3.733997 3.458984 17 C 6.249035 3.613811 3.609941 2.744413 3.655378 18 C 2.535926 6.249731 9.964281 4.387582 5.646036 19 C 6.528531 2.333015 2.342845 4.863911 4.498612 20 C 7.393885 4.108485 2.353237 4.132969 4.652275 21 C 5.947003 3.786425 6.064088 4.199551 1.341379 22 C 1.711330 5.999792 10.139859 5.129218 5.858994 23 C 7.487973 3.588757 1.338550 4.990483 4.983485 24 C 3.976784 7.627156 11.121974 5.182223 6.599837 25 C 7.065195 5.348266 6.575782 4.016014 2.087413 26 C 4.701654 8.713966 12.424580 6.547433 7.723593 27 C 4.970652 8.055259 11.063215 4.902530 6.682716 28 C 6.075739 9.988513 13.527976 7.469165 8.741909 29 C 6.288123 9.417415 12.283766 6.072153 7.833859 30 C 6.762370 10.309683 13.468965 7.269210 8.795544 31 C 8.187134 11.699631 14.728085 8.494198 10.032605 32 H 2.769451 2.339240 6.064690 3.302164 4.100262 33 H 3.273010 3.889417 7.435485 2.587784 2.072561 34 H 3.395235 2.302450 6.348840 3.352500 2.058586 35 H 4.378007 4.953640 6.936595 2.522887 5.184642 36 H 4.785766 3.911481 5.444616 3.097259 5.164599 37 H 3.825231 4.606205 7.062934 3.842027 5.932258 38 H 5.199059 4.597063 6.386038 0.976439 2.440791 39 H 6.456638 4.490666 4.496179 2.321715 3.855019 40 H 6.931663 2.570471 2.607491 5.836680 5.199621 41 H 8.349401 5.192342 2.596162 4.753846 5.450074 42 H 5.850918 3.408419 6.088317 4.873193 2.131038 43 H 2.446999 6.809605 11.099116 6.173013 6.681570 44 H 8.000542 6.350295 7.067639 4.610714 3.128575 45 H 4.433102 8.685804 12.660781 7.042584 7.965637 46 H 4.898827 7.437284 10.140925 3.976905 6.031658 47 H 6.776345 10.845250 14.520878 8.507265 9.645868 48 H 7.111678 9.897009 12.404827 6.229602 8.143510 6 7 8 9 10 6 N 0.000000 7 N 5.083120 0.000000 8 N 6.952923 2.253224 0.000000 9 N 7.606588 10.681210 12.678749 0.000000 10 C 3.224161 2.970454 4.485747 10.370016 0.000000 11 C 2.492986 4.448787 5.927501 10.041523 1.560074 12 C 3.572211 2.424718 3.605066 10.414102 1.545752 13 C 4.664685 3.411211 4.380834 11.812118 1.533402 14 C 3.019115 5.375733 7.006764 10.087169 2.549144 15 C 1.297660 4.884208 6.485521 8.865571 2.552638 16 C 5.515473 4.292291 4.646108 12.912475 2.575001 17 C 5.490903 3.698251 4.703228 12.204532 2.546234 18 C 1.376119 5.980588 7.747636 6.861637 4.431530 19 C 6.845328 5.212910 5.189201 14.208936 3.864438 20 C 6.825956 4.722365 5.238319 13.557951 3.841315 21 C 6.045925 2.196892 1.322757 12.266044 3.592387 22 C 2.313538 6.461608 7.933201 7.770889 4.805648 23 C 7.387936 5.367775 5.444566 14.479834 4.329657 24 C 2.451808 6.695887 8.596721 5.392259 5.540068 25 C 6.392511 1.322913 1.352326 11.723721 4.116079 26 C 3.740690 7.870494 9.662129 4.830556 6.826811 27 C 2.826853 6.505874 8.586295 4.832318 5.600727 28 C 4.874535 8.729452 10.589125 3.508878 7.925209 29 C 4.211457 7.516928 9.613662 3.510407 6.892657 30 C 5.067721 8.575602 10.571252 2.591161 7.958733 31 C 6.462400 9.707493 11.709256 1.162439 9.276172 32 H 3.327739 4.961396 6.080314 10.932580 2.142768 33 H 2.954627 2.728087 4.164346 9.436878 2.158644 34 H 4.049769 3.300329 3.916925 11.093553 2.193284 35 H 2.785949 5.282417 7.155241 9.300072 2.825148 36 H 4.056505 5.498389 6.956228 11.049937 2.763660 37 H 3.254039 6.380948 7.966992 10.131405 3.498595 38 H 3.777744 1.925354 4.054122 9.700594 1.932044 39 H 5.262233 3.551825 4.948288 11.501516 2.706501 40 H 7.577880 6.046853 5.739974 15.048879 4.727425 41 H 7.568121 5.301552 5.829073 13.968106 4.711479 42 H 6.396357 3.225999 2.151504 12.873508 4.000545 43 H 3.357287 7.318657 8.674085 7.742360 5.824550 44 H 7.096992 2.102348 2.148839 11.886253 4.950529 45 H 4.104010 8.277830 9.912182 5.632105 7.118167 46 H 2.444930 5.767775 7.928205 5.652854 4.819236 47 H 5.841528 9.676567 11.460777 3.490058 8.904354 48 H 4.841166 7.659234 9.815895 3.492967 7.220684 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900436 3.069617 0.000000 15 C 1.504414 2.901988 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824099 4.485282 17 C 3.565947 3.638284 1.396210 3.623926 4.912812 18 C 3.671426 4.438494 5.901748 4.274159 2.218382 19 C 4.436437 4.399977 2.450151 4.842506 5.822603 20 C 4.739934 4.802974 2.440806 4.679236 6.165203 21 C 4.893589 2.531437 3.603656 6.108209 5.427308 22 C 3.911266 4.569730 6.185965 4.754908 2.436670 23 C 5.068174 5.084811 2.796362 5.178943 6.523633 24 C 4.935946 5.559428 7.037307 5.324600 3.581296 25 C 5.633598 3.473873 4.211665 6.558330 6.141740 26 C 6.165643 6.695187 8.331532 6.599616 4.727127 27 C 5.214507 5.811670 7.050142 5.366780 4.117582 28 C 7.356294 7.822899 9.434294 7.673184 5.973909 29 C 6.576293 7.078738 8.319407 6.637687 5.502617 30 C 7.537836 7.995383 9.434183 7.694627 6.303147 31 C 8.912043 9.317512 10.733003 9.000082 7.713593 32 H 1.094573 2.816025 2.629854 2.151243 2.108008 33 H 2.798960 1.093128 3.462964 4.144952 2.576365 34 H 2.760911 1.090029 2.831258 4.230332 3.115531 35 H 2.163581 4.177923 3.541203 1.090941 2.740123 36 H 2.170765 4.235767 2.696347 1.093023 3.440312 37 H 2.163395 4.699187 4.010651 1.093055 2.718629 38 H 3.219037 2.407518 2.731216 3.776473 3.743813 39 H 3.754064 3.871603 2.129348 3.632914 4.938599 40 H 5.147719 5.083965 3.426218 5.620474 6.463345 41 H 5.623712 5.711584 3.426258 5.385128 7.023323 42 H 5.082387 2.871508 3.911022 6.383696 5.610260 43 H 4.945876 5.446555 7.187404 5.796306 3.496818 44 H 6.481442 4.456799 5.009821 7.273572 6.979413 45 H 6.352642 6.870041 8.599418 6.907719 4.857673 46 H 4.559834 5.213208 6.203656 4.604422 3.708129 47 H 8.296547 8.725043 10.418679 8.649062 6.871380 48 H 7.039594 7.512513 8.569102 6.966287 6.133634 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636040 6.810995 0.000000 19 C 1.384513 2.782516 7.994661 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731636 4.287564 6.816610 4.489382 4.968125 22 C 6.652307 7.287904 1.372822 8.004553 8.553540 23 C 2.367712 2.385564 8.641799 1.386632 1.385719 24 C 7.909676 7.790306 1.469619 9.260194 9.158666 25 C 4.868462 4.321531 7.245371 5.534893 5.046621 26 C 9.121541 9.147845 2.509726 10.486506 10.512991 27 C 8.108477 7.569859 2.479903 9.408982 8.940788 28 C 10.316312 10.141114 3.778347 11.673623 11.519064 29 C 9.428764 8.737520 3.759335 10.712040 10.097849 30 C 10.459643 9.962879 4.270504 11.781714 11.336333 31 C 11.804682 11.180042 5.699206 13.112167 12.543587 32 H 2.737064 3.848247 4.306415 3.965321 4.814157 33 H 4.134940 4.488028 3.615726 5.466169 5.743751 34 H 2.891694 4.127453 4.771040 4.169370 5.121765 35 H 4.557353 3.838214 4.084240 5.576606 4.990210 36 H 3.362633 2.994978 5.340600 4.143313 3.838145 37 H 4.538614 4.624575 4.295123 5.499221 5.569497 38 H 4.017311 2.902304 4.920625 5.072543 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646618 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659554 4.779528 7.089165 4.344974 5.339387 43 H 7.570612 8.327179 2.219003 8.912167 9.579555 44 H 5.755362 4.870753 7.951382 6.316571 5.500912 45 H 9.244948 9.539870 2.743334 10.612685 10.879392 46 H 7.344917 6.609467 2.665950 8.600225 7.968642 47 H 11.248126 11.171502 4.654609 12.614363 12.548308 48 H 9.768567 8.819906 4.627223 10.996804 10.146677 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034225 8.842612 0.000000 24 C 7.809737 2.537811 9.794821 0.000000 25 C 2.087964 7.656297 5.589231 7.938325 0.000000 26 C 8.860963 3.027166 11.096149 1.402481 9.063294 27 C 7.964135 3.773349 9.752115 1.402074 7.737669 28 C 9.897136 4.409801 12.199400 2.423938 9.886065 29 C 9.100046 4.955236 10.985580 2.424430 8.681670 30 C 10.010071 5.216332 12.154653 2.801099 9.716526 31 C 11.236069 6.621420 13.424520 4.229821 10.792444 32 H 4.930144 4.212457 4.835367 5.685516 6.023396 33 H 3.204902 3.814909 6.126657 4.638923 3.869539 34 H 2.645420 4.587727 5.111641 6.034158 4.133730 35 H 6.388398 4.860802 5.730791 4.884358 6.510192 36 H 6.128446 5.779450 4.318538 6.387752 6.558244 37 H 6.990522 4.636655 5.932657 5.352282 7.578217 38 H 3.678120 5.655569 5.122435 5.609561 3.143105 39 H 4.679343 7.269675 3.373134 7.411559 4.271901 40 H 4.997374 8.505793 2.161841 9.976017 6.280269 41 H 5.756674 9.426397 2.144062 9.831601 5.516560 42 H 1.081221 6.931536 5.128270 8.198103 3.147717 43 H 7.601016 1.080641 9.813834 2.947278 8.460994 44 H 3.133524 8.476922 6.176843 8.503669 1.081383 45 H 9.019577 2.730978 11.340585 2.164019 9.448795 46 H 7.351658 4.035933 8.845512 2.145650 7.018292 47 H 10.754784 5.070999 13.190502 3.407457 10.803997 48 H 9.421855 5.897055 11.138236 3.408126 8.776162 26 27 28 29 30 26 C 0.000000 27 C 2.413789 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410781 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452243 1.428722 32 H 6.805449 6.136433 8.072411 7.514966 8.387778 33 H 5.721148 4.944123 6.821094 6.181694 7.024277 34 H 7.062265 6.491995 8.281278 7.799297 8.611902 35 H 6.220024 4.672138 7.159051 5.857779 7.008495 36 H 7.680645 6.352853 8.737934 7.591654 8.703946 37 H 6.509306 5.543367 7.605434 6.793249 7.734028 38 H 6.934333 5.261351 7.787772 6.336926 7.532027 39 H 8.798645 7.011770 9.683944 8.086936 9.371941 40 H 11.143495 10.233272 12.379580 11.563758 12.577486 41 H 11.211146 9.483302 12.144322 10.562399 11.853841 42 H 9.180956 8.513894 10.297779 9.705953 10.541569 43 H 2.920387 4.319164 4.255577 5.319331 5.297536 44 H 9.627789 8.152870 10.338837 8.975273 10.043328 45 H 1.085031 3.403478 2.130730 3.873244 3.388034 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872710 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787855 0.000000 33 H 8.341278 3.261741 0.000000 34 H 9.973334 2.603373 1.780094 0.000000 35 H 8.249937 3.058834 4.249789 4.735870 0.000000 36 H 9.982322 2.499368 4.712255 4.526213 1.776515 37 H 9.042540 2.476768 4.853557 4.871826 1.774490 38 H 8.699039 4.031752 2.587883 3.459652 3.476235 39 H 10.520365 4.305856 4.524072 4.585745 3.527395 40 H 13.934690 4.492633 6.144181 4.649091 6.449384 41 H 12.998065 5.792896 6.597537 6.122849 5.550085 42 H 11.813994 4.889321 3.590343 2.545344 6.820992 43 H 6.631970 5.145995 4.654061 5.368067 5.917941 44 H 11.022215 6.955343 4.763076 5.185873 7.106263 45 H 4.580464 6.837735 5.915743 7.074748 6.688112 46 H 4.597402 5.567260 4.465364 5.991447 3.810008 47 H 2.673269 8.950974 7.705415 9.117841 8.180178 48 H 2.674341 8.044109 6.678883 8.328808 6.072732 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977415 4.811927 0.000000 39 H 3.143788 4.689565 2.417421 0.000000 40 H 4.950469 6.148078 6.050197 4.949953 0.000000 41 H 4.505073 6.273571 4.772282 2.500857 4.298287 42 H 6.392293 7.163627 4.507820 5.346338 4.632124 43 H 6.816164 5.599035 6.648993 8.330264 9.345328 44 H 7.241571 8.324760 3.667314 4.655998 7.096521 45 H 7.994167 6.725682 7.455447 9.302797 11.180645 46 H 5.518023 4.926260 4.358730 5.995172 9.476956 47 H 9.725438 8.521568 8.815315 10.740904 13.282385 48 H 7.835209 7.203391 6.429855 8.063296 11.906419 41 42 43 44 45 41 H 0.000000 42 H 6.217348 0.000000 43 H 10.471580 7.594980 0.000000 44 H 5.780947 4.164694 9.283720 0.000000 45 H 11.649251 9.216831 2.258571 10.095900 0.000000 46 H 8.464592 7.965389 4.788838 7.408503 4.295499 47 H 13.195294 11.108160 4.705751 11.263812 2.454266 48 H 10.506700 10.117195 6.341159 8.950793 4.958071 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758236 0.0626005 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7324462802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2235. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3050 1657. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000639 -0.000002436 -0.000001545 2 9 0.000000187 -0.000001712 -0.000000609 3 9 -0.000000473 0.000000940 0.000000130 4 8 -0.000000267 0.000001242 0.000000489 5 7 0.000000331 -0.000000969 0.000002245 6 7 0.000000207 -0.000000338 -0.000001045 7 7 -0.000000460 0.000000187 0.000003433 8 7 -0.000000038 -0.000000653 0.000003654 9 7 -0.000000409 0.000001826 -0.000000482 10 6 -0.000000230 0.000000029 0.000000278 11 6 0.000000109 -0.000000318 -0.000001384 12 6 -0.000000030 -0.000000946 0.000000950 13 6 -0.000000210 0.000000212 0.000000238 14 6 -0.000000106 0.000000867 -0.000002001 15 6 0.000000071 -0.000000613 -0.000001231 16 6 0.000000603 -0.000000532 0.000000180 17 6 -0.000000073 0.000001478 0.000000559 18 6 0.000000465 -0.000000854 -0.000000918 19 6 -0.000000044 -0.000000448 -0.000000040 20 6 -0.000000211 0.000001771 0.000000213 21 6 0.000000429 -0.000001514 0.000002719 22 6 0.000000345 -0.000001944 -0.000001775 23 6 -0.000000082 0.000000731 0.000000472 24 6 -0.000000124 -0.000000385 -0.000001170 25 6 -0.000000335 0.000000413 0.000003839 26 6 0.000000196 -0.000000855 -0.000001399 27 6 -0.000000014 0.000000864 -0.000000606 28 6 0.000000106 -0.000000317 -0.000001397 29 6 -0.000000128 0.000001426 -0.000000429 30 6 -0.000000170 0.000000820 -0.000000799 31 6 -0.000000205 0.000001394 -0.000000545 32 1 0.000000300 -0.000001095 -0.000001466 33 1 0.000000161 -0.000001083 0.000001035 34 1 0.000000331 -0.000001836 0.000000796 35 1 -0.000000172 0.000001511 -0.000001837 36 1 -0.000000123 0.000001118 -0.000002061 37 1 0.000000097 0.000000481 -0.000003051 38 1 -0.000000228 0.000001021 0.000001348 39 1 -0.000000460 0.000002166 0.000000551 40 1 0.000000239 -0.000001138 -0.000000181 41 1 -0.000000513 0.000002603 0.000000636 42 1 0.000000233 -0.000002273 0.000002874 43 1 0.000000523 -0.000002783 -0.000001699 44 1 -0.000000428 0.000000921 0.000004643 45 1 0.000000432 -0.000001868 -0.000001507 46 1 -0.000000230 0.000001400 -0.000000580 47 1 0.000000193 -0.000000885 -0.000001294 48 1 -0.000000432 0.000002376 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004643 RMS 0.000001259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000085 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= 6.64D-11 DEPred=-1.84D-11 R=-3.61D+00 Trust test=-3.61D+00 RLast= 1.51D-04 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-8.39418974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36252 0.63748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 0.00000 -0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63601 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 -0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 0.00000 -0.00000 2.61798 R46 2.04891 0.00000 -0.00000 0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 0.00000 -0.00000 1.92523 A15 1.94056 0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 0.00000 -0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 0.00000 0.00000 -0.00000 0.00000 1.87786 A24 1.89467 0.00000 -0.00000 0.00000 0.00000 1.89467 A25 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A26 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 -0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 -0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 -0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 0.00000 0.00000 -0.00000 0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04261 -0.00000 -0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 -0.00000 -0.00000 0.00000 0.00000 2.15818 A42 2.13382 -0.00000 -0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 -0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 -0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 -0.00000 0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 -0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 -0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 -0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 0.00000 -0.00000 0.00000 1.92226 A58 2.10757 -0.00000 -0.00000 0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 -0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 0.00000 0.00000 -0.00000 0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 -0.00000 -0.00000 0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 -0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A68 2.15755 0.00000 -0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 0.00000 2.10086 A71 2.07294 -0.00000 -0.00000 0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.489067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709272 2.571366 2 9 0 -3.564334 -1.101377 1.742724 3 9 0 -7.000656 -1.092417 -1.427741 4 8 0 -0.861640 0.273329 -1.259787 5 7 0 -2.120096 2.033936 0.719863 6 7 0 1.546554 -1.026234 0.237135 7 7 0 -1.816556 2.732716 -0.393794 8 7 0 -3.499019 3.732983 0.722360 9 7 0 8.638071 0.955700 -1.671398 10 6 0 -1.551098 -0.214865 -0.139025 11 6 0 -0.886724 -1.567967 0.262913 12 6 0 -1.421553 0.801591 1.018293 13 6 0 -3.028170 -0.455074 -0.473507 14 6 0 -0.802803 -2.519054 -0.932060 15 6 0 0.476093 -1.389258 0.874512 16 6 0 -3.962145 -0.883084 0.470040 17 6 0 -3.505825 -0.255420 -1.770191 18 6 0 2.646859 -0.972233 1.061827 19 6 0 -5.298109 -1.104223 0.181642 20 6 0 -4.838133 -0.464454 -2.111030 21 6 0 -3.125340 2.640823 1.368298 22 6 0 2.399014 -1.310566 2.369017 23 6 0 -5.713732 -0.885734 -1.123068 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673260 3.739745 -0.348556 26 6 0 5.121320 -0.598915 1.252624 27 6 0 4.005408 -0.137004 -0.837293 28 6 0 6.329458 -0.207888 0.701069 29 6 0 5.208891 0.255663 -1.400055 30 6 0 6.380262 0.223337 -0.632140 31 6 0 7.625030 0.627059 -1.205558 32 1 0 -1.531941 -2.012257 1.027368 33 1 0 -0.362456 1.029546 1.164170 34 1 0 -1.834803 0.404886 1.945661 35 1 0 -0.143714 -2.105457 -1.696711 36 1 0 -1.792611 -2.678748 -1.367349 37 1 0 -0.405888 -3.486461 -0.613703 38 1 0 -1.052406 1.228925 -1.322060 39 1 0 -2.797166 0.066031 -2.525144 40 1 0 -5.986652 -1.434902 0.949970 41 1 0 -5.197082 -0.306516 -3.121713 42 1 0 -3.540225 2.262358 2.292243 43 1 0 3.081813 -1.342835 3.205992 44 1 0 -2.693197 4.502177 -1.115165 45 1 0 5.103098 -0.938022 2.283142 46 1 0 3.093008 -0.114407 -1.422599 47 1 0 7.237090 -0.236658 1.294415 48 1 0 5.248629 0.588991 -2.431677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603973 4.267253 6.291342 0.000000 5 N 5.065631 3.600313 6.181113 2.932995 0.000000 6 N 2.560129 5.328566 8.708099 3.119141 4.800207 7 N 5.924178 4.724373 6.524997 2.776759 1.349319 8 N 7.146097 4.941300 6.337892 4.780573 2.188195 9 N 9.347200 12.836918 15.774154 9.533077 11.073341 10 C 3.855035 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361181 2.389480 3.834542 12 C 3.663281 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417159 2.905839 14 C 3.915612 4.097600 6.379214 2.812165 5.019345 15 C 1.747907 4.142671 7.828810 3.018105 4.299113 16 C 5.222583 1.351158 3.588585 3.733996 3.458983 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646047 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652271 21 C 5.946989 3.786419 6.064074 4.199547 1.341379 22 C 1.711330 5.999793 10.139860 5.129211 5.858989 23 C 7.487972 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627165 11.121977 5.182228 6.599859 25 C 7.065180 5.348264 6.575773 4.016012 2.087414 26 C 4.701655 8.713968 12.424580 6.547429 7.723590 27 C 4.970653 8.055278 11.063222 4.902554 6.682777 28 C 6.075740 9.988518 13.527978 7.469165 8.741916 29 C 6.288124 9.417435 12.283774 6.072177 7.833923 30 C 6.762371 10.309696 13.468970 7.269222 8.795582 31 C 8.187135 11.699646 14.728090 8.494212 10.032648 32 H 2.769452 2.339243 6.064694 3.302164 4.100263 33 H 3.272994 3.889419 7.435485 2.587782 2.072561 34 H 3.395221 2.302453 6.348842 3.352500 2.058586 35 H 4.378017 4.953638 6.936588 2.522884 5.184640 36 H 4.785772 3.911477 5.444614 3.097263 5.164600 37 H 3.825245 4.606208 7.062937 3.842026 5.932258 38 H 5.199046 4.597063 6.386038 0.976439 2.440790 39 H 6.456633 4.490666 4.496179 2.321715 3.855015 40 H 6.931662 2.570471 2.607492 5.836680 5.199619 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850907 3.408411 6.088299 4.873189 2.131038 43 H 2.446998 6.809606 11.099116 6.173006 6.681563 44 H 8.000526 6.350294 7.067630 4.610713 3.128576 45 H 4.433103 8.685799 12.660780 7.042572 7.965607 46 H 4.898828 7.437310 10.140936 3.976945 6.031747 47 H 6.776344 10.845251 14.520877 8.507259 9.645861 48 H 7.111679 9.897033 12.404837 6.229635 8.143597 6 7 8 9 10 6 N 0.000000 7 N 5.083137 0.000000 8 N 6.952941 2.253224 0.000000 9 N 7.606587 10.681258 12.678814 0.000000 10 C 3.224168 2.970456 4.485743 10.370031 0.000000 11 C 2.492986 4.448789 5.927499 10.041522 1.560074 12 C 3.572227 2.424718 3.605066 10.414135 1.545752 13 C 4.664690 3.411212 4.380824 11.812129 1.533402 14 C 3.019107 5.375733 7.006758 10.087152 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292292 4.646098 12.912487 2.575000 17 C 5.490906 3.698250 4.703213 12.204539 2.546233 18 C 1.376119 5.980597 7.747652 6.861637 4.431534 19 C 6.845332 5.212911 5.189187 14.208946 3.864438 20 C 6.825958 4.722364 5.238301 13.557956 3.841314 21 C 6.045944 2.196891 1.322757 12.266101 3.592383 22 C 2.313537 6.461600 7.933200 7.770891 4.805644 23 C 7.387939 5.367774 5.444548 14.479840 4.329657 24 C 2.451807 6.695907 8.596751 5.392259 5.540076 25 C 6.392529 1.322913 1.352326 11.723780 4.116078 26 C 3.740691 7.870487 9.662130 4.830556 6.826810 27 C 2.826851 6.505939 8.586370 4.832318 5.600750 28 C 4.874536 8.729457 10.589140 3.508879 7.925211 29 C 4.211456 7.516997 9.613745 3.510407 6.892680 30 C 5.067721 8.575640 10.571304 2.591161 7.958747 31 C 6.462399 9.707538 11.709317 1.162439 9.276187 32 H 3.327738 4.961398 6.080313 10.932577 2.142769 33 H 2.954647 2.728085 4.164349 9.436916 2.158644 34 H 4.049783 3.300329 3.916926 11.093584 2.193285 35 H 2.785944 5.282415 7.155233 9.300057 2.825146 36 H 4.056501 5.498393 6.956221 11.049922 2.763662 37 H 3.254024 6.380948 7.966988 10.131372 3.498595 38 H 3.777754 1.925354 4.054119 9.700620 1.932044 39 H 5.262236 3.551824 4.948274 11.501523 2.706502 40 H 7.577884 6.046854 5.739961 15.048889 4.727424 41 H 7.568123 5.301550 5.829054 13.968109 4.711478 42 H 6.396376 3.225999 2.151504 12.873565 4.000541 43 H 3.357286 7.318647 8.674083 7.742363 5.824545 44 H 7.097008 2.102349 2.148838 11.886317 4.950528 45 H 4.104014 8.277796 9.912151 5.632105 7.118157 46 H 2.444926 5.767874 7.928309 5.652853 4.819271 47 H 5.841530 9.676555 11.460774 3.490059 8.904351 48 H 4.841163 7.659331 9.816006 3.492967 7.220714 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485283 17 C 3.565947 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438504 5.901750 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842505 5.822605 20 C 4.739935 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569726 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523634 24 C 4.935946 5.559446 7.037312 5.324592 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165645 6.695185 8.331531 6.599622 4.727128 27 C 5.214505 5.811718 7.050158 5.366753 4.117581 28 C 7.356295 7.822905 9.434296 7.673184 5.973910 29 C 6.576291 7.078787 8.319423 6.637660 5.502616 30 C 7.537836 7.995412 9.434193 7.694614 6.303147 31 C 8.912042 9.317544 10.733014 9.000067 7.713593 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147720 5.083965 3.426217 5.620472 6.463347 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871508 3.911012 6.383691 5.610265 43 H 4.945876 5.446549 7.187401 5.796310 3.496818 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352646 6.870019 8.599411 6.907739 4.857677 46 H 4.559830 5.213278 6.203681 4.604378 3.708127 47 H 8.296549 8.725038 10.418676 8.649070 6.871381 48 H 7.039590 7.512576 8.569125 6.966249 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287552 6.816625 4.489370 4.968111 22 C 6.652307 7.287901 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790309 1.469619 9.260200 9.158668 25 C 4.868457 4.321522 7.245383 5.534887 5.046610 26 C 9.121541 9.147843 2.509727 10.486507 10.512989 27 C 8.108493 7.569871 2.479904 9.408994 8.940797 28 C 10.316315 10.141114 3.778347 11.673626 11.519064 29 C 9.428780 8.737533 3.759335 10.712054 10.097858 30 C 10.459653 9.962885 4.270505 11.781723 11.336338 31 C 11.804693 11.180050 5.699207 13.112177 12.543592 32 H 2.737067 3.848250 4.306414 3.965325 4.814160 33 H 4.134940 4.488026 3.615738 5.466169 5.743749 34 H 2.891696 4.127454 4.771050 4.169372 5.121765 35 H 4.557348 3.838207 4.084241 5.576600 4.990203 36 H 3.362631 2.994980 5.340598 4.143310 3.838146 37 H 4.538616 4.624576 4.295114 5.499224 5.569499 38 H 4.017311 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659542 4.779514 7.089182 4.344958 5.339371 43 H 7.570611 8.327175 2.219003 8.912167 9.579552 44 H 5.755358 4.870745 7.951393 6.316565 5.500902 45 H 9.244943 9.539864 2.743336 10.612682 10.879388 46 H 7.344939 6.609486 2.665950 8.600243 7.968655 47 H 11.248125 11.171499 4.654609 12.614362 12.548305 48 H 9.768588 8.819924 4.627223 10.996821 10.146690 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034211 8.842612 0.000000 24 C 7.809764 2.537811 9.794825 0.000000 25 C 2.087964 7.656292 5.589222 7.938351 0.000000 26 C 8.860964 3.027165 11.096149 1.402481 9.063290 27 C 7.964203 3.773351 9.752125 1.402074 7.737742 28 C 9.897150 4.409801 12.199401 2.423938 9.886074 29 C 9.100119 4.955238 10.985590 2.424430 8.681750 30 C 10.010118 5.216333 12.154659 2.801100 9.716574 31 C 11.236122 6.621421 13.424526 4.229821 10.792500 32 H 4.930143 4.212457 4.835370 5.685515 6.023396 33 H 3.204905 3.814904 6.126656 4.638945 3.869540 34 H 2.645420 4.587725 5.111642 6.034175 4.133730 35 H 6.388392 4.860808 5.730784 4.884354 6.510186 36 H 6.128439 5.779453 4.318536 6.387747 6.558242 37 H 6.990519 4.636659 5.932659 5.352265 7.578215 38 H 3.678117 5.655560 5.122435 5.609571 3.143103 39 H 4.679332 7.269671 3.373134 7.411561 4.271892 40 H 4.997363 8.505794 2.161842 9.976022 6.280263 41 H 5.756659 9.426394 2.144062 9.831602 5.516548 42 H 1.081221 6.931539 5.128252 8.198132 3.147717 43 H 7.601014 1.080641 9.813833 2.947279 8.460988 44 H 3.133524 8.476917 6.176834 8.503695 1.081383 45 H 9.019549 2.730977 11.340582 2.164020 9.448761 46 H 7.351752 4.035936 8.845526 2.145650 7.018398 47 H 10.754781 5.070998 13.190500 3.407457 10.803989 48 H 9.421952 5.897057 11.138250 3.408126 8.776273 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410781 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387777 33 H 5.721145 4.944181 6.821101 6.181751 7.024311 34 H 7.062263 6.492038 8.281284 7.799340 8.611929 35 H 6.220034 4.672111 7.159056 5.857753 7.008484 36 H 7.680652 6.352830 8.737936 7.591631 8.703935 37 H 6.509310 5.543319 7.605429 6.793201 7.734001 38 H 6.934326 5.261392 7.787773 6.336967 7.532048 39 H 8.798642 7.011781 9.683943 8.086948 9.371947 40 H 11.143496 10.233284 12.379583 11.563771 12.577495 41 H 11.211143 9.483308 12.144321 10.562406 11.853844 42 H 9.180961 8.513960 10.297795 9.706024 10.541616 43 H 2.920385 4.319168 4.255577 5.319335 5.297538 44 H 9.627784 8.152946 10.338846 8.975357 10.043378 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341315 3.261744 0.000000 34 H 9.973364 2.603376 1.780094 0.000000 35 H 8.249924 3.058834 4.249791 4.735872 0.000000 36 H 9.982309 2.499366 4.712258 4.526215 1.776515 37 H 9.042509 2.476770 4.853559 4.871830 1.774490 38 H 8.699063 4.031752 2.587880 3.459652 3.476232 39 H 10.520372 4.305858 4.524070 4.585746 3.527388 40 H 13.934700 4.492636 6.144181 4.649093 6.449379 41 H 12.998068 5.792899 6.597535 6.122850 5.550077 42 H 11.814048 4.889319 3.590347 2.545345 6.820986 43 H 6.631973 5.145994 4.654054 5.368062 5.917948 44 H 11.022274 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837740 5.915716 7.074727 6.688136 46 H 4.597401 5.567255 4.465449 5.991508 3.809959 47 H 2.673270 8.950976 7.705409 9.117837 8.180190 48 H 2.674341 8.044104 6.678957 8.328865 6.072692 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143792 4.689565 2.417420 0.000000 40 H 4.950465 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273572 4.772282 2.500857 4.298288 42 H 6.392284 7.163624 4.507817 5.346327 4.632109 43 H 6.816167 5.599041 6.648983 8.330259 9.345329 44 H 7.241570 8.324758 3.667313 4.655990 7.096516 45 H 7.994186 6.725710 7.455425 9.302790 11.180643 46 H 5.517986 4.926188 4.358796 5.995191 9.476973 47 H 9.725446 8.521575 8.815306 10.740900 13.282386 48 H 7.835175 7.203325 6.429914 8.063314 11.906435 41 42 43 44 45 41 H 0.000000 42 H 6.217331 0.000000 43 H 10.471577 7.594981 0.000000 44 H 5.780935 4.164694 9.283712 0.000000 45 H 11.649247 9.216807 2.258565 10.095864 0.000000 46 H 8.464602 7.965478 4.788843 7.408612 4.295500 47 H 13.195291 11.108161 4.705749 11.263802 2.454264 48 H 10.506710 10.117288 6.341163 8.950912 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320442833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3125 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000508 -0.000002313 -0.000001578 2 9 0.000000337 -0.000001743 -0.000000343 3 9 -0.000000200 0.000000982 0.000000242 4 8 -0.000000229 0.000001131 0.000000482 5 7 0.000000118 -0.000000751 0.000002195 6 7 0.000000071 -0.000000182 -0.000001075 7 7 -0.000000264 0.000000253 0.000002891 8 7 -0.000000042 -0.000000758 0.000003963 9 7 -0.000000292 0.000001875 -0.000000495 10 6 -0.000000017 0.000000045 0.000000131 11 6 0.000000116 -0.000000289 -0.000001176 12 6 0.000000107 -0.000000989 0.000001025 13 6 -0.000000051 0.000000279 0.000000208 14 6 -0.000000061 0.000000796 -0.000002048 15 6 0.000000207 -0.000000787 -0.000001293 16 6 0.000000141 -0.000000609 -0.000000043 17 6 -0.000000311 0.000001439 0.000000396 18 6 0.000000231 -0.000000851 -0.000001201 19 6 0.000000050 -0.000000402 -0.000000069 20 6 -0.000000325 0.000001690 0.000000466 21 6 0.000000116 -0.000001412 0.000003007 22 6 0.000000442 -0.000002071 -0.000001550 23 6 -0.000000118 0.000000767 0.000000221 24 6 0.000000087 -0.000000311 -0.000001097 25 6 -0.000000167 0.000000160 0.000003934 26 6 0.000000254 -0.000000930 -0.000001334 27 6 -0.000000116 0.000000911 -0.000000694 28 6 0.000000127 -0.000000376 -0.000001224 29 6 -0.000000207 0.000001475 -0.000000519 30 6 -0.000000087 0.000000821 -0.000000760 31 6 -0.000000324 0.000001356 -0.000000560 32 1 0.000000249 -0.000001022 -0.000001491 33 1 0.000000152 -0.000001091 0.000001066 34 1 0.000000298 -0.000001862 0.000000774 35 1 -0.000000183 0.000001519 -0.000001815 36 1 -0.000000124 0.000001141 -0.000002058 37 1 0.000000050 0.000000517 -0.000003016 38 1 -0.000000262 0.000001119 0.000001359 39 1 -0.000000422 0.000002153 0.000000602 40 1 0.000000220 -0.000001127 -0.000000223 41 1 -0.000000496 0.000002591 0.000000675 42 1 0.000000264 -0.000002260 0.000002765 43 1 0.000000581 -0.000002796 -0.000001647 44 1 -0.000000380 0.000000869 0.000004626 45 1 0.000000414 -0.000001880 -0.000001605 46 1 -0.000000236 0.000001406 -0.000000533 47 1 0.000000203 -0.000000894 -0.000001340 48 1 -0.000000429 0.000002408 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004626 RMS 0.000001253 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 0.000000018 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -2.68D-11 DEPred=-3.49D-11 R= 7.69D-01 Trust test= 7.69D-01 RLast= 9.63D-05 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.54323162D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83425 0.16575 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 0.00000 -0.00000 0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -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 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.210960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709275 2.571366 2 9 0 -3.564333 -1.101375 1.742725 3 9 0 -7.000657 -1.092417 -1.427738 4 8 0 -0.861640 0.273326 -1.259789 5 7 0 -2.120093 2.033936 0.719859 6 7 0 1.546553 -1.026234 0.237136 7 7 0 -1.816553 2.732714 -0.393799 8 7 0 -3.499014 3.732986 0.722355 9 7 0 8.638068 0.955707 -1.671395 10 6 0 -1.551098 -0.214866 -0.139026 11 6 0 -0.886724 -1.567968 0.262914 12 6 0 -1.421551 0.801591 1.018291 13 6 0 -3.028170 -0.455075 -0.473507 14 6 0 -0.802804 -2.519056 -0.932058 15 6 0 0.476093 -1.389259 0.874512 16 6 0 -3.962145 -0.883084 0.470042 17 6 0 -3.505826 -0.255422 -1.770190 18 6 0 2.646858 -0.972234 1.061828 19 6 0 -5.298109 -1.104222 0.181645 20 6 0 -4.838134 -0.464456 -2.111028 21 6 0 -3.125336 2.640826 1.368295 22 6 0 2.399014 -1.310569 2.369017 23 6 0 -5.713732 -0.885735 -1.123066 24 6 0 3.941205 -0.567678 0.495453 25 6 0 -2.673256 3.739745 -0.348561 26 6 0 5.121320 -0.598923 1.252622 27 6 0 4.005405 -0.136994 -0.837289 28 6 0 6.329459 -0.207895 0.701068 29 6 0 5.208887 0.255675 -1.400050 30 6 0 6.380260 0.223340 -0.632138 31 6 0 7.625028 0.627064 -1.205556 32 1 0 -1.531942 -2.012257 1.027369 33 1 0 -0.362454 1.029545 1.164167 34 1 0 -1.834802 0.404888 1.945660 35 1 0 -0.143715 -2.105461 -1.696709 36 1 0 -1.792612 -2.678750 -1.367347 37 1 0 -0.405889 -3.486463 -0.613700 38 1 0 -1.052405 1.228922 -1.322063 39 1 0 -2.797167 0.066028 -2.525144 40 1 0 -5.986652 -1.434900 0.949973 41 1 0 -5.197084 -0.306519 -3.121712 42 1 0 -3.540220 2.262363 2.292241 43 1 0 3.081813 -1.342838 3.205992 44 1 0 -2.693192 4.502176 -1.115171 45 1 0 5.103100 -0.938039 2.283137 46 1 0 3.093004 -0.114391 -1.422593 47 1 0 7.237091 -0.236672 1.294411 48 1 0 5.248624 0.589011 -2.431670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603974 4.267253 6.291342 0.000000 5 N 5.065634 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328565 8.708099 3.119140 4.800204 7 N 5.924180 4.724374 6.524997 2.776758 1.349319 8 N 7.146099 4.941302 6.337896 4.780573 2.188195 9 N 9.347200 12.836916 15.774153 9.533075 11.073334 10 C 3.855036 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663283 2.955943 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905839 14 C 3.915611 4.097600 6.379214 2.812165 5.019345 15 C 1.747907 4.142670 7.828810 3.018106 4.299112 16 C 5.222583 1.351158 3.588585 3.733996 3.458983 17 C 6.249031 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249736 9.964283 4.387583 5.646045 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946992 3.786421 6.064076 4.199548 1.341379 22 C 1.711330 5.999793 10.139859 5.129213 5.858990 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627164 11.121976 5.182228 6.599856 25 C 7.065182 5.348265 6.575775 4.016011 2.087414 26 C 4.701655 8.713968 12.424581 6.547431 7.723591 27 C 4.970653 8.055274 11.063222 4.902550 6.682768 28 C 6.075740 9.988517 13.527978 7.469166 8.741916 29 C 6.288124 9.417432 12.283773 6.072173 7.833913 30 C 6.762371 10.309694 13.468969 7.269220 8.795577 31 C 8.187134 11.699643 14.728090 8.494210 10.032642 32 H 2.769452 2.339242 6.064693 3.302164 4.100264 33 H 3.272996 3.889419 7.435485 2.587782 2.072561 34 H 3.395223 2.302453 6.348842 3.352500 2.058586 35 H 4.378016 4.953638 6.936588 2.522884 5.184639 36 H 4.785771 3.911478 5.444615 3.097262 5.164600 37 H 3.825243 4.606208 7.062937 3.842025 5.932258 38 H 5.199047 4.597064 6.386038 0.976439 2.440789 39 H 6.456633 4.490666 4.496179 2.321715 3.855015 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850909 3.408414 6.088302 4.873189 2.131038 43 H 2.446998 6.809605 11.099116 6.173007 6.681564 44 H 8.000528 6.350295 7.067632 4.610712 3.128576 45 H 4.433103 8.685800 12.660780 7.042574 7.965613 46 H 4.898828 7.437306 10.140935 3.976939 6.031733 47 H 6.776344 10.845251 14.520877 8.507261 9.645863 48 H 7.111679 9.897029 12.404836 6.229630 8.143583 6 7 8 9 10 6 N 0.000000 7 N 5.083134 0.000000 8 N 6.952939 2.253224 0.000000 9 N 7.606587 10.681251 12.678804 0.000000 10 C 3.224168 2.970455 4.485743 10.370029 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572225 2.424718 3.605066 10.414130 1.545752 13 C 4.664690 3.411212 4.380825 11.812128 1.533402 14 C 3.019108 5.375733 7.006758 10.087154 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515477 4.292292 4.646100 12.912485 2.575000 17 C 5.490906 3.698250 4.703215 12.204539 2.546234 18 C 1.376119 5.980596 7.747650 6.861637 4.431533 19 C 6.845332 5.212911 5.189190 14.208944 3.864438 20 C 6.825958 4.722364 5.238303 13.557956 3.841314 21 C 6.045941 2.196891 1.322757 12.266093 3.592384 22 C 2.313537 6.461601 7.933200 7.770890 4.805645 23 C 7.387938 5.367775 5.444551 14.479839 4.329657 24 C 2.451807 6.695905 8.596747 5.392259 5.540075 25 C 6.392526 1.322913 1.352326 11.723771 4.116078 26 C 3.740691 7.870489 9.662131 4.830556 6.826811 27 C 2.826852 6.505929 8.586358 4.832318 5.600746 28 C 4.874536 8.729457 10.589139 3.508878 7.925211 29 C 4.211456 7.516986 9.613732 3.510407 6.892677 30 C 5.067721 8.575635 10.571297 2.591161 7.958745 31 C 6.462399 9.707531 11.709308 1.162439 9.276185 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954645 2.728085 4.164348 9.436910 2.158644 34 H 4.049782 3.300329 3.916926 11.093580 2.193285 35 H 2.785945 5.282414 7.155233 9.300059 2.825146 36 H 4.056501 5.498392 6.956222 11.049924 2.763662 37 H 3.254025 6.380948 7.966989 10.131375 3.498595 38 H 3.777753 1.925353 4.054118 9.700616 1.932045 39 H 5.262236 3.551824 4.948275 11.501522 2.706502 40 H 7.577884 6.046854 5.739964 15.048887 4.727424 41 H 7.568123 5.301550 5.829056 13.968109 4.711478 42 H 6.396373 3.225999 2.151504 12.873557 4.000541 43 H 3.357286 7.318648 8.674084 7.742363 5.824546 44 H 7.097006 2.102349 2.148838 11.886307 4.950528 45 H 4.104013 8.277802 9.912158 5.632105 7.118160 46 H 2.444927 5.767857 7.928292 5.652853 4.819266 47 H 5.841529 9.676559 11.460776 3.490059 8.904352 48 H 4.841164 7.659315 9.815988 3.492967 7.220710 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485283 17 C 3.565947 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438503 5.901750 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842505 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603648 6.108205 5.427310 22 C 3.911266 4.569726 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935945 5.559444 7.037312 5.324593 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165645 6.695187 8.331531 6.599621 4.727128 27 C 5.214505 5.811710 7.050156 5.366757 4.117582 28 C 7.356295 7.822906 9.434296 7.673183 5.973910 29 C 6.576291 7.078779 8.319421 6.637664 5.502616 30 C 7.537836 7.995408 9.434192 7.694615 6.303147 31 C 8.912042 9.317540 10.733012 9.000068 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620473 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082386 2.871509 3.911013 6.383692 5.610264 43 H 4.945876 5.446550 7.187402 5.796310 3.496818 44 H 6.481442 4.456799 5.009818 7.273569 6.979413 45 H 6.352646 6.870023 8.599413 6.907735 4.857676 46 H 4.559831 5.213267 6.203677 4.604385 3.708127 47 H 8.296549 8.725040 10.418677 8.649067 6.871381 48 H 7.039591 7.512566 8.569121 6.966254 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287553 6.816623 4.489372 4.968112 22 C 6.652307 7.287901 1.372822 8.004553 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909682 7.790309 1.469619 9.260199 9.158668 25 C 4.868459 4.321523 7.245382 5.534888 5.046612 26 C 9.121541 9.147844 2.509726 10.486507 10.512990 27 C 8.108491 7.569870 2.479903 9.408992 8.940796 28 C 10.316315 10.141114 3.778347 11.673626 11.519064 29 C 9.428778 8.737531 3.759335 10.712052 10.097857 30 C 10.459652 9.962885 4.270504 11.781722 11.336337 31 C 11.804691 11.180049 5.699206 13.112175 12.543592 32 H 2.737066 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615737 5.466169 5.743749 34 H 2.891696 4.127453 4.771049 4.169371 5.121765 35 H 4.557348 3.838207 4.084241 5.576601 4.990204 36 H 3.362631 2.994980 5.340598 4.143311 3.838146 37 H 4.538616 4.624576 4.295115 5.499224 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659544 4.779516 7.089180 4.344961 5.339373 43 H 7.570611 8.327176 2.219003 8.912167 9.579553 44 H 5.755359 4.870746 7.951391 6.316567 5.500903 45 H 9.244944 9.539865 2.743335 10.612683 10.879389 46 H 7.344936 6.609484 2.665950 8.600240 7.968654 47 H 11.248125 11.171500 4.654609 12.614362 12.548306 48 H 9.768585 8.819922 4.627223 10.996819 10.146689 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034213 8.842611 0.000000 24 C 7.809761 2.537811 9.794824 0.000000 25 C 2.087964 7.656293 5.589224 7.938347 0.000000 26 C 8.860965 3.027166 11.096149 1.402481 9.063292 27 C 7.964192 3.773350 9.752124 1.402074 7.737731 28 C 9.897149 4.409801 12.199401 2.423938 9.886074 29 C 9.100108 4.955238 10.985589 2.424430 8.681737 30 C 10.010112 5.216333 12.154658 2.801100 9.716567 31 C 11.236114 6.621421 13.424525 4.229821 10.792491 32 H 4.930144 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814905 6.126656 4.638942 3.869540 34 H 2.645420 4.587725 5.111642 6.034173 4.133731 35 H 6.388392 4.860808 5.730785 4.884354 6.510185 36 H 6.128441 5.779452 4.318537 6.387747 6.558242 37 H 6.990520 4.636658 5.932659 5.352267 7.578215 38 H 3.678117 5.655562 5.122436 5.609570 3.143103 39 H 4.679332 7.269672 3.373134 7.411562 4.271893 40 H 4.997365 8.505794 2.161842 9.976021 6.280265 41 H 5.756660 9.426394 2.144062 9.831602 5.516550 42 H 1.081221 6.931539 5.128255 8.198128 3.147717 43 H 7.601014 1.080641 9.813833 2.947278 8.460988 44 H 3.133524 8.476918 6.176836 8.503691 1.081383 45 H 9.019555 2.730977 11.340583 2.164020 9.448768 46 H 7.351737 4.035935 8.845524 2.145650 7.018381 47 H 10.754783 5.070999 13.190501 3.407457 10.803992 48 H 9.421936 5.897056 11.138248 3.408125 8.776255 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387777 33 H 5.721147 4.944172 6.821101 6.181742 7.024306 34 H 7.062265 6.492031 8.281285 7.799334 8.611925 35 H 6.220032 4.672115 7.159055 5.857757 7.008486 36 H 7.680650 6.352834 8.737935 7.591635 8.703936 37 H 6.509308 5.543326 7.605428 6.793207 7.734003 38 H 6.934328 5.261386 7.787773 6.336961 7.532045 39 H 8.798643 7.011780 9.683944 8.086946 9.371946 40 H 11.143496 10.233282 12.379583 11.563769 12.577493 41 H 11.211144 9.483308 12.144322 10.562406 11.853844 42 H 9.180961 8.513949 10.297794 9.706013 10.541610 43 H 2.920386 4.319167 4.255578 5.319334 5.297538 44 H 9.627786 8.152933 10.338845 8.975344 10.043371 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341309 3.261744 0.000000 34 H 9.973360 2.603377 1.780094 0.000000 35 H 8.249926 3.058834 4.249791 4.735872 0.000000 36 H 9.982311 2.499366 4.712258 4.526215 1.776515 37 H 9.042512 2.476770 4.853558 4.871830 1.774490 38 H 8.699060 4.031752 2.587880 3.459652 3.476232 39 H 10.520371 4.305858 4.524070 4.585746 3.527389 40 H 13.934698 4.492635 6.144181 4.649093 6.449379 41 H 12.998068 5.792899 6.597535 6.122850 5.550077 42 H 11.814040 4.889320 3.590346 2.545345 6.820986 43 H 6.631973 5.145994 4.654055 5.368063 5.917948 44 H 11.022265 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837739 5.915722 7.074732 6.688132 46 H 4.597401 5.567256 4.465435 5.991499 3.809967 47 H 2.673269 8.950975 7.705411 9.117839 8.180188 48 H 2.674341 8.044104 6.678945 8.328856 6.072698 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143792 4.689565 2.417421 0.000000 40 H 4.950465 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273572 4.772282 2.500857 4.298288 42 H 6.392286 7.163625 4.507817 5.346328 4.632112 43 H 6.816166 5.599040 6.648984 8.330260 9.345328 44 H 7.241570 8.324758 3.667312 4.655990 7.096518 45 H 7.994183 6.725704 7.455429 9.302792 11.180643 46 H 5.517992 4.926199 4.358786 5.995188 9.476970 47 H 9.725444 8.521572 8.815308 10.740902 13.282385 48 H 7.835181 7.203334 6.429905 8.063312 11.906433 41 42 43 44 45 41 H 0.000000 42 H 6.217333 0.000000 43 H 10.471577 7.594981 0.000000 44 H 5.780936 4.164694 9.283713 0.000000 45 H 11.649248 9.216813 2.258566 10.095871 0.000000 46 H 8.464601 7.965464 4.788842 7.408594 4.295500 47 H 13.195292 11.108163 4.705749 11.263805 2.454264 48 H 10.506709 10.117273 6.341162 8.950892 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321106415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000514 -0.000002322 -0.000001575 2 9 0.000000325 -0.000001745 -0.000000345 3 9 -0.000000200 0.000000981 0.000000241 4 8 -0.000000229 0.000001088 0.000000483 5 7 0.000000058 -0.000000732 0.000002241 6 7 0.000000051 -0.000000202 -0.000001109 7 7 -0.000000191 0.000000253 0.000002887 8 7 -0.000000030 -0.000000831 0.000004004 9 7 -0.000000305 0.000001858 -0.000000491 10 6 -0.000000030 0.000000043 0.000000137 11 6 0.000000122 -0.000000304 -0.000001200 12 6 0.000000121 -0.000000995 0.000001036 13 6 -0.000000058 0.000000279 0.000000181 14 6 -0.000000055 0.000000805 -0.000002063 15 6 0.000000195 -0.000000767 -0.000001279 16 6 0.000000153 -0.000000601 -0.000000045 17 6 -0.000000277 0.000001441 0.000000426 18 6 0.000000245 -0.000000852 -0.000001197 19 6 0.000000048 -0.000000408 -0.000000072 20 6 -0.000000321 0.000001697 0.000000450 21 6 0.000000096 -0.000001397 0.000003010 22 6 0.000000425 -0.000002067 -0.000001520 23 6 -0.000000137 0.000000757 0.000000256 24 6 0.000000086 -0.000000309 -0.000001090 25 6 -0.000000211 0.000000192 0.000003925 26 6 0.000000261 -0.000000923 -0.000001306 27 6 -0.000000110 0.000000911 -0.000000732 28 6 0.000000125 -0.000000353 -0.000001244 29 6 -0.000000169 0.000001460 -0.000000508 30 6 -0.000000065 0.000000835 -0.000000792 31 6 -0.000000347 0.000001358 -0.000000551 32 1 0.000000258 -0.000001021 -0.000001487 33 1 0.000000155 -0.000001090 0.000001069 34 1 0.000000304 -0.000001851 0.000000756 35 1 -0.000000193 0.000001512 -0.000001804 36 1 -0.000000116 0.000001143 -0.000002052 37 1 0.000000049 0.000000520 -0.000003016 38 1 -0.000000270 0.000001141 0.000001359 39 1 -0.000000422 0.000002159 0.000000598 40 1 0.000000222 -0.000001129 -0.000000229 41 1 -0.000000504 0.000002595 0.000000663 42 1 0.000000284 -0.000002244 0.000002718 43 1 0.000000587 -0.000002795 -0.000001641 44 1 -0.000000376 0.000000880 0.000004608 45 1 0.000000409 -0.000001865 -0.000001597 46 1 -0.000000240 0.000001391 -0.000000539 47 1 0.000000201 -0.000000885 -0.000001321 48 1 -0.000000438 0.000002388 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004608 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000018 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= 2.14D-11 DEPred=-1.21D-12 R=-1.76D+01 Trust test=-1.76D+01 RLast= 1.64D-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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-7.07410667D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55553 R15 2.19669 0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 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2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 -0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 -0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 -0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09202 A78 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 -0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00000 0.00000 3.13334 D5 -2.80375 0.00000 0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72375 -0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 -0.00000 -0.00000 1.39851 D8 3.10329 -0.00000 0.00000 -0.00000 -0.00000 3.10328 D9 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98961 -0.00000 0.00000 -0.00000 -0.00000 -0.98961 D11 1.09528 -0.00000 0.00000 -0.00000 -0.00000 1.09527 D12 -3.12681 -0.00000 0.00000 -0.00000 -0.00000 -3.12681 D13 2.10345 -0.00000 0.00000 -0.00001 -0.00001 2.10344 D14 -2.09485 -0.00000 0.00000 -0.00001 -0.00001 -2.09486 D15 -0.03375 -0.00000 0.00000 -0.00001 -0.00001 -0.03376 D16 -0.00619 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D17 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D18 -3.10328 0.00000 0.00000 0.00001 0.00001 -3.10327 D19 0.04556 0.00000 0.00000 0.00001 0.00001 0.04557 D20 -0.00668 -0.00000 0.00000 -0.00000 -0.00000 -0.00668 D21 -3.12327 -0.00000 0.00000 -0.00000 -0.00000 -3.12327 D22 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D23 -3.13440 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D24 0.00464 -0.00000 0.00000 -0.00000 -0.00000 0.00464 D25 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D26 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D27 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D30 -0.91556 -0.00000 0.00000 -0.00000 -0.00000 -0.91556 D31 1.25025 0.00000 0.00000 -0.00000 -0.00000 1.25025 D32 -2.98393 -0.00000 0.00000 -0.00000 -0.00000 -2.98393 D33 -2.98615 -0.00000 0.00000 -0.00000 -0.00000 -2.98616 D34 -0.82035 -0.00000 0.00000 -0.00000 -0.00000 -0.82035 D35 1.22865 -0.00000 0.00000 -0.00000 -0.00000 1.22865 D36 1.18097 -0.00000 0.00000 -0.00000 -0.00000 1.18096 D37 -2.93641 0.00000 0.00000 -0.00000 -0.00000 -2.93641 D38 -0.88741 -0.00000 0.00000 -0.00000 -0.00000 -0.88741 D39 1.16969 0.00000 0.00000 0.00000 0.00000 1.16969 D40 -0.91474 -0.00000 0.00000 0.00000 0.00000 -0.91474 D41 -3.01566 -0.00000 0.00000 0.00000 0.00000 -3.01566 D42 -3.06226 0.00000 0.00000 0.00000 0.00000 -3.06226 D43 1.13650 -0.00000 0.00000 0.00000 0.00000 1.13650 D44 -0.96442 0.00000 0.00000 0.00000 0.00000 -0.96442 D45 -0.95674 0.00000 0.00000 0.00000 0.00000 -0.95673 D46 -3.04116 0.00000 0.00000 0.00000 0.00000 -3.04116 D47 1.14110 0.00000 0.00000 0.00000 0.00000 1.14110 D48 -3.09023 -0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 -0.00000 0.00000 -0.00000 -0.00000 0.05674 D50 1.13269 -0.00000 0.00000 0.00000 0.00000 1.13269 D51 -2.00353 -0.00000 0.00000 0.00000 0.00000 -2.00353 D52 -0.97995 0.00000 0.00000 -0.00000 -0.00000 -0.97995 D53 2.16703 -0.00000 0.00000 -0.00000 -0.00000 2.16702 D54 1.12570 -0.00000 0.00000 -0.00000 -0.00000 1.12569 D55 -0.97618 -0.00000 0.00000 -0.00000 -0.00000 -0.97618 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.06771 0.00000 0.00000 -0.00000 -0.00000 -1.06771 D58 3.11360 0.00000 0.00000 -0.00000 -0.00000 3.11360 D59 1.02361 0.00000 0.00000 -0.00000 -0.00000 1.02361 D60 -3.11752 -0.00000 0.00000 -0.00000 -0.00000 -3.11752 D61 1.06379 -0.00000 0.00000 -0.00000 -0.00000 1.06379 D62 -1.02620 -0.00000 0.00000 -0.00000 -0.00000 -1.02620 D63 1.92719 -0.00000 0.00000 -0.00002 -0.00002 1.92717 D64 -1.24111 -0.00000 0.00000 -0.00002 -0.00002 -1.24112 D65 -2.17870 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0.00000 0.00000 0.00000 0.00000 3.13241 D84 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D86 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13559 D87 3.13901 0.00000 0.00000 0.00000 0.00000 3.13902 D88 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D89 -3.04734 -0.00000 0.00000 -0.00004 -0.00004 -3.04738 D90 0.09483 -0.00000 0.00000 -0.00004 -0.00004 0.09479 D91 0.09874 -0.00000 0.00000 -0.00004 -0.00004 0.09870 D92 -3.04227 -0.00000 0.00000 -0.00004 -0.00004 -3.04231 D93 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01224 D103 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 0.00000 -0.00001 -0.00001 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 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 0.000034 0.000004 NO Predicted change in Energy=-7.275233D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709256 2.571365 2 9 0 -3.564336 -1.101390 1.742718 3 9 0 -7.000651 -1.092419 -1.427755 4 8 0 -0.861640 0.273347 -1.259778 5 7 0 -2.120108 2.033935 0.719880 6 7 0 1.546558 -1.026232 0.237132 7 7 0 -1.816567 2.732724 -0.393771 8 7 0 -3.499046 3.732971 0.722378 9 7 0 8.638083 0.955662 -1.671411 10 6 0 -1.551099 -0.214858 -0.139020 11 6 0 -0.886720 -1.567960 0.262909 12 6 0 -1.421560 0.801591 1.018304 13 6 0 -3.028169 -0.455069 -0.473508 14 6 0 -0.802797 -2.519039 -0.932071 15 6 0 0.476096 -1.389250 0.874509 16 6 0 -3.962145 -0.883090 0.470035 17 6 0 -3.505823 -0.255408 -1.770190 18 6 0 2.646862 -0.972226 1.061826 19 6 0 -5.298107 -1.104231 0.181633 20 6 0 -4.838129 -0.464443 -2.111033 21 6 0 -3.125362 2.640810 1.368312 22 6 0 2.399014 -1.310552 2.369017 23 6 0 -5.713728 -0.885734 -1.123077 24 6 0 3.941211 -0.567679 0.495449 25 6 0 -2.673280 3.739747 -0.348532 26 6 0 5.121317 -0.598875 1.252635 27 6 0 4.005423 -0.137053 -0.837311 28 6 0 6.329458 -0.207858 0.701077 29 6 0 5.208907 0.255604 -1.400075 30 6 0 6.380271 0.223317 -0.632148 31 6 0 7.625041 0.627029 -1.205568 32 1 0 -1.531936 -2.012258 1.027361 33 1 0 -0.362464 1.029550 1.164183 34 1 0 -1.834810 0.404880 1.945670 35 1 0 -0.143711 -2.105433 -1.696720 36 1 0 -1.792604 -2.678736 -1.367359 37 1 0 -0.405874 -3.486446 -0.613721 38 1 0 -1.052409 1.228942 -1.322045 39 1 0 -2.797163 0.066052 -2.525140 40 1 0 -5.986650 -1.434918 0.949957 41 1 0 -5.197076 -0.306499 -3.121716 42 1 0 -3.540249 2.262336 2.292253 43 1 0 3.081812 -1.342820 3.205993 44 1 0 -2.693218 4.502184 -1.115136 45 1 0 5.103088 -0.937940 2.283166 46 1 0 3.093029 -0.114487 -1.422628 47 1 0 7.237083 -0.236596 1.294434 48 1 0 5.248652 0.588893 -2.431709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603965 4.267252 6.291342 0.000000 5 N 5.065620 3.600313 6.181110 2.932994 0.000000 6 N 2.560129 5.328572 8.708101 3.119145 4.800220 7 N 5.924165 4.724374 6.524996 2.776759 1.349319 8 N 7.146086 4.941296 6.337878 4.780570 2.188195 9 N 9.347201 12.836930 15.774156 9.533087 11.073374 10 C 3.855029 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361182 2.389480 3.834543 12 C 3.663270 2.955944 6.379399 2.404622 1.447652 13 C 5.009698 2.369991 4.134902 2.417159 2.905837 14 C 3.915618 4.097599 6.379212 2.812165 5.019345 15 C 1.747908 4.142673 7.828811 3.018103 4.299114 16 C 5.222581 1.351158 3.588586 3.733996 3.458982 17 C 6.249027 3.613811 3.609941 2.744413 3.655372 18 C 2.535927 6.249742 9.964284 4.387583 5.646055 19 C 6.528530 2.333015 2.342845 4.863910 4.498608 20 C 7.393880 4.108485 2.353237 4.132969 4.652268 21 C 5.946979 3.786415 6.064063 4.199545 1.341379 22 C 1.711330 5.999795 10.139860 5.129206 5.858986 23 C 7.487971 3.588757 1.338551 4.990482 4.983479 24 C 3.976784 7.627172 11.121979 5.182232 6.599875 25 C 7.065168 5.348263 6.575765 4.016010 2.087414 26 C 4.701655 8.713970 12.424580 6.547425 7.723585 27 C 4.970654 8.055292 11.063228 4.902572 6.682826 28 C 6.075740 9.988522 13.527977 7.469164 8.741920 29 C 6.288125 9.417450 12.283780 6.072195 7.833974 30 C 6.762372 10.309706 13.468973 7.269230 8.795610 31 C 8.187135 11.699657 14.728093 8.494221 10.032680 32 H 2.769453 2.339245 6.064697 3.302164 4.100265 33 H 3.272982 3.889420 7.435484 2.587781 2.072560 34 H 3.395210 2.302455 6.348843 3.352500 2.058586 35 H 4.378024 4.953635 6.936581 2.522882 5.184638 36 H 4.785777 3.911474 5.444612 3.097267 5.164600 37 H 3.825256 4.606210 7.062938 3.842024 5.932259 38 H 5.199035 4.597064 6.386038 0.976439 2.440789 39 H 6.456629 4.490666 4.496179 2.321715 3.855012 40 H 6.931663 2.570470 2.607493 5.836679 5.199617 41 H 8.349397 5.192342 2.596162 4.753845 5.450066 42 H 5.850899 3.408405 6.088286 4.873186 2.131038 43 H 2.446997 6.809607 11.099117 6.173000 6.681558 44 H 8.000514 6.350292 7.067623 4.610711 3.128576 45 H 4.433104 8.685795 12.660778 7.042560 7.965580 46 H 4.898830 7.437331 10.140944 3.976977 6.031820 47 H 6.776344 10.845251 14.520875 8.507253 9.645852 48 H 7.111680 9.897053 12.404845 6.229661 8.143666 6 7 8 9 10 6 N 0.000000 7 N 5.083149 0.000000 8 N 6.952956 2.253224 0.000000 9 N 7.606587 10.681293 12.678863 0.000000 10 C 3.224174 2.970456 4.485739 10.370042 0.000000 11 C 2.492986 4.448790 5.927498 10.041521 1.560074 12 C 3.572239 2.424718 3.605066 10.414160 1.545752 13 C 4.664694 3.411212 4.380816 11.812137 1.533402 14 C 3.019102 5.375733 7.006753 10.087139 2.549144 15 C 1.297660 4.884210 6.485526 8.865571 2.552637 16 C 5.515482 4.292292 4.646090 12.912495 2.575000 17 C 5.490907 3.698249 4.703202 12.204544 2.546233 18 C 1.376119 5.980603 7.747663 6.861637 4.431536 19 C 6.845335 5.212911 5.189176 14.208953 3.864437 20 C 6.825959 4.722362 5.238287 13.557959 3.841314 21 C 6.045958 2.196891 1.322757 12.266144 3.592380 22 C 2.313537 6.461595 7.933199 7.770892 4.805641 23 C 7.387941 5.367774 5.444535 14.479844 4.329656 24 C 2.451807 6.695923 8.596773 5.392259 5.540081 25 C 6.392542 1.322913 1.352326 11.723825 4.116076 26 C 3.740693 7.870479 9.662128 4.830556 6.826808 27 C 2.826850 6.505991 8.586429 4.832317 5.600767 28 C 4.874537 8.729458 10.589148 3.508879 7.925212 29 C 4.211454 7.517051 9.613810 3.510406 6.892697 30 C 5.067721 8.575669 10.571344 2.591161 7.958756 31 C 6.462399 9.707570 11.709362 1.162439 9.276197 32 H 3.327737 4.961400 6.080312 10.932575 2.142769 33 H 2.954663 2.728083 4.164351 9.436944 2.158644 34 H 4.049795 3.300329 3.916926 11.093607 2.193286 35 H 2.785941 5.282413 7.155226 9.300046 2.825145 36 H 4.056497 5.498395 6.956215 11.049911 2.763663 37 H 3.254012 6.380949 7.966985 10.131347 3.498595 38 H 3.777760 1.925354 4.054116 9.700638 1.932045 39 H 5.262237 3.551823 4.948264 11.501526 2.706502 40 H 7.577887 6.046854 5.739951 15.048896 4.727424 41 H 7.568123 5.301548 5.829039 13.968109 4.711478 42 H 6.396390 3.225999 2.151504 12.873608 4.000537 43 H 3.357286 7.318640 8.674082 7.742366 5.824541 44 H 7.097021 2.102349 2.148838 11.886363 4.950527 45 H 4.104017 8.277765 9.912122 5.632104 7.118149 46 H 2.444923 5.767953 7.928394 5.652852 4.819299 47 H 5.841531 9.676543 11.460766 3.490060 8.904347 48 H 4.841161 7.659408 9.816094 3.492966 7.220738 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157560 3.097308 1.394914 3.824096 4.485285 17 C 3.565948 3.638282 1.396210 3.623923 4.912811 18 C 3.671426 4.438511 5.901752 4.274154 2.218382 19 C 4.436439 4.399977 2.450151 4.842503 5.822606 20 C 4.739935 4.802972 2.440806 4.679233 6.165202 21 C 4.893586 2.531437 3.603639 6.108200 5.427313 22 C 3.911266 4.569722 6.185961 4.754914 2.436670 23 C 5.068174 5.084809 2.796361 5.178940 6.523634 24 C 4.935945 5.559460 7.037316 5.324587 3.581296 25 C 5.633596 3.473874 4.211656 6.558325 6.141743 26 C 6.165647 6.695182 8.331529 6.599628 4.727129 27 C 5.214503 5.811756 7.050171 5.366731 4.117580 28 C 7.356296 7.822909 9.434296 7.673186 5.973910 29 C 6.576289 7.078825 8.319436 6.637639 5.502615 30 C 7.537835 7.995434 9.434200 7.694604 6.303147 31 C 8.912041 9.317568 10.733021 9.000055 7.713592 32 H 1.094573 2.816028 2.629859 2.151242 2.108007 33 H 2.798964 1.093128 3.462963 4.144956 2.576372 34 H 2.760916 1.090029 2.831261 4.230336 3.115538 35 H 2.163581 4.177923 3.541193 1.090941 2.740127 36 H 2.170765 4.235769 2.696347 1.093023 3.440312 37 H 2.163395 4.699190 4.010653 1.093056 2.718626 38 H 3.219036 2.407516 2.731216 3.776473 3.743809 39 H 3.754065 3.871601 2.129349 3.632913 4.938597 40 H 5.147720 5.083964 3.426217 5.620470 6.463348 41 H 5.623712 5.711581 3.426257 5.385125 7.023322 42 H 5.082383 2.871509 3.911003 6.383686 5.610268 43 H 4.945875 5.446545 7.187399 5.796313 3.496817 44 H 6.481442 4.456800 5.009814 7.273567 6.979415 45 H 6.352651 6.869999 8.599405 6.907756 4.857680 46 H 4.559827 5.213335 6.203700 4.604342 3.708125 47 H 8.296551 8.725032 10.418673 8.649077 6.871382 48 H 7.039587 7.512627 8.569142 6.966218 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636048 6.810996 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731618 4.287543 6.816636 4.489361 4.968100 22 C 6.652308 7.287898 1.372822 8.004555 8.553537 23 C 2.367711 2.385564 8.641802 1.386632 1.385719 24 C 7.909688 7.790311 1.469619 9.260204 9.158669 25 C 4.868454 4.321516 7.245392 5.534882 5.046602 26 C 9.121541 9.147840 2.509727 10.486507 10.512987 27 C 8.108505 7.569880 2.479904 9.409004 8.940803 28 C 10.316317 10.141112 3.778348 11.673627 11.519062 29 C 9.428792 8.737542 3.759335 10.712064 10.097864 30 C 10.459661 9.962889 4.270505 11.781729 11.336340 31 C 11.804701 11.180054 5.699207 13.112183 12.543595 32 H 2.737069 3.848252 4.306414 3.965327 4.814163 33 H 4.134940 4.488025 3.615748 5.466169 5.743747 34 H 2.891698 4.127454 4.771057 4.169373 5.121766 35 H 4.557344 3.838201 4.084242 5.576595 4.990196 36 H 3.362628 2.994981 5.340597 4.143307 3.838146 37 H 4.538618 4.624577 4.295108 5.499226 5.569500 38 H 4.017311 2.902304 4.920629 5.072544 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865870 8.646625 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659532 4.779504 7.089195 4.344946 5.339358 43 H 7.570611 8.327172 2.219003 8.912168 9.579550 44 H 5.755355 4.870739 7.951401 6.316561 5.500894 45 H 9.244939 9.539858 2.743337 10.612679 10.879384 46 H 7.344957 6.609500 2.665950 8.600256 7.968666 47 H 11.248123 11.171495 4.654609 12.614361 12.548301 48 H 9.768604 8.819937 4.627223 10.996834 10.146699 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034200 8.842611 0.000000 24 C 7.809785 2.537811 9.794827 0.000000 25 C 2.087964 7.656289 5.589215 7.938369 0.000000 26 C 8.860963 3.027165 11.096148 1.402481 9.063284 27 C 7.964257 3.773352 9.752132 1.402074 7.737800 28 C 9.897158 4.409801 12.199401 2.423938 9.886078 29 C 9.100177 4.955240 10.985597 2.424430 8.681813 30 C 10.010153 5.216335 12.154662 2.801100 9.716609 31 C 11.236162 6.621422 13.424530 4.229822 10.792540 32 H 4.930142 4.212457 4.835373 5.685514 6.023397 33 H 3.204907 3.814901 6.126655 4.638962 3.869540 34 H 2.645420 4.587723 5.111643 6.034188 4.133731 35 H 6.388387 4.860813 5.730778 4.884351 6.510181 36 H 6.128434 5.779455 4.318534 6.387742 6.558241 37 H 6.990517 4.636662 5.932660 5.352252 7.578213 38 H 3.678114 5.655554 5.122435 5.609579 3.143102 39 H 4.679323 7.269667 3.373134 7.411562 4.271885 40 H 4.997354 8.505796 2.161842 9.976027 6.280259 41 H 5.756647 9.426392 2.144062 9.831602 5.516539 42 H 1.081222 6.931541 5.128239 8.198154 3.147717 43 H 7.601013 1.080641 9.813832 2.947279 8.460982 44 H 3.133525 8.476913 6.176828 8.503713 1.081383 45 H 9.019523 2.730975 11.340579 2.164020 9.448729 46 H 7.351829 4.035938 8.845536 2.145650 7.018484 47 H 10.754775 5.070998 13.190498 3.407457 10.803978 48 H 9.422030 5.897059 11.138260 3.408126 8.776361 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136427 8.072411 7.514959 8.387775 33 H 5.721141 4.944227 6.821105 6.181796 7.024336 34 H 7.062261 6.492072 8.281288 7.799375 8.611949 35 H 6.220043 4.672089 7.159060 5.857731 7.008476 36 H 7.680658 6.352812 8.737938 7.591613 8.703927 37 H 6.509316 5.543281 7.605427 6.793162 7.733979 38 H 6.934319 5.261423 7.787771 6.336999 7.532063 39 H 8.798638 7.011789 9.683941 8.086956 9.371950 40 H 11.143497 10.233294 12.379585 11.563781 12.577501 41 H 11.211141 9.483312 12.144318 10.562410 11.853844 42 H 9.180962 8.514012 10.297806 9.706080 10.541652 43 H 2.920384 4.319171 4.255578 5.319338 5.297541 44 H 9.627777 8.153005 10.338849 8.975423 10.043415 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341342 3.261745 0.000000 34 H 9.973386 2.603379 1.780094 0.000000 35 H 8.249914 3.058834 4.249793 4.735873 0.000000 36 H 9.982299 2.499365 4.712260 4.526216 1.776515 37 H 9.042486 2.476771 4.853560 4.871833 1.774489 38 H 8.699080 4.031753 2.587878 3.459652 3.476230 39 H 10.520375 4.305861 4.524068 4.585746 3.527383 40 H 13.934707 4.492638 6.144181 4.649094 6.449374 41 H 12.998069 5.792902 6.597533 6.122850 5.550070 42 H 11.814088 4.889317 3.590350 2.545345 6.820981 43 H 6.631976 5.145994 4.654049 5.368058 5.917954 44 H 11.022317 6.955345 4.763076 5.185874 7.106252 45 H 4.580463 6.837744 5.915691 7.074709 6.688157 46 H 4.597401 5.567250 4.465517 5.991558 3.809918 47 H 2.673270 8.950977 7.705401 9.117831 8.180200 48 H 2.674341 8.044099 6.679016 8.328910 6.072659 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977423 4.811924 0.000000 39 H 3.143796 4.689565 2.417420 0.000000 40 H 4.950460 6.148083 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772281 2.500856 4.298288 42 H 6.392277 7.163622 4.507815 5.346318 4.632097 43 H 6.816169 5.599045 6.648975 8.330255 9.345330 44 H 7.241570 8.324756 3.667312 4.655983 7.096512 45 H 7.994203 6.725734 7.455405 9.302783 11.180641 46 H 5.517956 4.926130 4.358850 5.995205 9.476986 47 H 9.725453 8.521582 8.815296 10.740895 13.282385 48 H 7.835148 7.203273 6.429960 8.063326 11.906448 41 42 43 44 45 41 H 0.000000 42 H 6.217319 0.000000 43 H 10.471574 7.594983 0.000000 44 H 5.780926 4.164694 9.283706 0.000000 45 H 11.649243 9.216785 2.258560 10.095830 0.000000 46 H 8.464609 7.965550 4.788847 7.408701 4.295500 47 H 13.195286 11.108158 4.705748 11.263789 2.454263 48 H 10.506716 10.117362 6.341167 8.951006 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758248 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317932079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3534 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 3.97D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000455 -0.000002231 -0.000001581 2 9 0.000000330 -0.000001710 -0.000000500 3 9 -0.000000144 0.000000991 0.000000281 4 8 -0.000000167 0.000001062 0.000000434 5 7 0.000000056 -0.000000788 0.000002178 6 7 0.000000321 0.000000025 -0.000001178 7 7 -0.000000076 0.000000116 0.000002779 8 7 -0.000000009 -0.000000729 0.000004066 9 7 -0.000000241 0.000001885 -0.000000492 10 6 0.000000048 0.000000138 0.000000030 11 6 0.000000041 -0.000000288 -0.000001147 12 6 0.000000129 -0.000000865 0.000001123 13 6 -0.000000157 0.000000255 0.000000137 14 6 -0.000000028 0.000000721 -0.000002133 15 6 0.000000126 -0.000000979 -0.000001142 16 6 0.000000095 -0.000000683 0.000000123 17 6 -0.000000251 0.000001431 0.000000444 18 6 0.000000141 -0.000000908 -0.000001249 19 6 0.000000286 -0.000000391 0.000000136 20 6 -0.000000286 0.000001709 0.000000436 21 6 0.000000091 -0.000001351 0.000002980 22 6 0.000000537 -0.000002085 -0.000001562 23 6 -0.000000357 0.000000749 0.000000049 24 6 0.000000063 -0.000000265 -0.000001099 25 6 -0.000000354 0.000000160 0.000004104 26 6 0.000000093 -0.000001021 -0.000001247 27 6 -0.000000173 0.000000905 -0.000000652 28 6 0.000000204 -0.000000464 -0.000000865 29 6 -0.000000511 0.000001479 -0.000000674 30 6 -0.000000171 0.000000820 -0.000000785 31 6 -0.000000044 0.000001452 -0.000000730 32 1 0.000000212 -0.000000957 -0.000001489 33 1 0.000000151 -0.000001115 0.000001095 34 1 0.000000300 -0.000001886 0.000000707 35 1 -0.000000192 0.000001532 -0.000001789 36 1 -0.000000108 0.000001169 -0.000002037 37 1 0.000000021 0.000000532 -0.000002974 38 1 -0.000000277 0.000001130 0.000001380 39 1 -0.000000417 0.000002136 0.000000629 40 1 0.000000161 -0.000001133 -0.000000253 41 1 -0.000000532 0.000002586 0.000000642 42 1 0.000000269 -0.000002258 0.000002717 43 1 0.000000559 -0.000002801 -0.000001679 44 1 -0.000000332 0.000000846 0.000004580 45 1 0.000000435 -0.000001884 -0.000001678 46 1 -0.000000190 0.000001418 -0.000000500 47 1 0.000000290 -0.000000896 -0.000001343 48 1 -0.000000398 0.000002443 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004580 RMS 0.000001256 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 0.000000057 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -1.33D-10 DEPred=-7.28D-12 R= 1.83D+01 Trust test= 1.83D+01 RLast= 9.62D-05 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-5.44452309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28563 0.71437 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 3.30307 -0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 0.00000 -0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 -0.00000 0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94539 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 -0.00000 0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.304570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709272 2.571365 2 9 0 -3.564333 -1.101379 1.742723 3 9 0 -7.000656 -1.092417 -1.427741 4 8 0 -0.861640 0.273331 -1.259787 5 7 0 -2.120096 2.033936 0.719864 6 7 0 1.546554 -1.026234 0.237134 7 7 0 -1.816556 2.732716 -0.393792 8 7 0 -3.499020 3.732983 0.722362 9 7 0 8.638071 0.955697 -1.671398 10 6 0 -1.551098 -0.214864 -0.139025 11 6 0 -0.886724 -1.567966 0.262912 12 6 0 -1.421553 0.801591 1.018294 13 6 0 -3.028170 -0.455073 -0.473507 14 6 0 -0.802803 -2.519052 -0.932062 15 6 0 0.476094 -1.389257 0.874511 16 6 0 -3.962144 -0.883085 0.470040 17 6 0 -3.505826 -0.255418 -1.770190 18 6 0 2.646859 -0.972232 1.061827 19 6 0 -5.298109 -1.104224 0.181642 20 6 0 -4.838133 -0.464452 -2.111029 21 6 0 -3.125341 2.640822 1.368299 22 6 0 2.399014 -1.310566 2.369016 23 6 0 -5.713732 -0.885734 -1.123068 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673261 3.739746 -0.348554 26 6 0 5.121319 -0.598909 1.252626 27 6 0 4.005410 -0.137011 -0.837295 28 6 0 6.329458 -0.207883 0.701071 29 6 0 5.208892 0.255655 -1.400057 30 6 0 6.380262 0.223335 -0.632140 31 6 0 7.625031 0.627057 -1.205558 32 1 0 -1.531941 -2.012257 1.027367 33 1 0 -0.362456 1.029545 1.164171 34 1 0 -1.834804 0.404886 1.945662 35 1 0 -0.143714 -2.105454 -1.696712 36 1 0 -1.792611 -2.678747 -1.367351 37 1 0 -0.405886 -3.486460 -0.613706 38 1 0 -1.052406 1.228927 -1.322059 39 1 0 -2.797166 0.066034 -2.525144 40 1 0 -5.986651 -1.434904 0.949970 41 1 0 -5.197083 -0.306514 -3.121712 42 1 0 -3.540226 2.262356 2.292244 43 1 0 3.081813 -1.342836 3.205992 44 1 0 -2.693197 4.502178 -1.115162 45 1 0 5.103096 -0.938010 2.283146 46 1 0 3.093011 -0.114419 -1.422603 47 1 0 7.237088 -0.236648 1.294419 48 1 0 5.248631 0.588978 -2.431680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603972 4.267252 6.291342 0.000000 5 N 5.065630 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328566 8.708099 3.119141 4.800207 7 N 5.924177 4.724374 6.524997 2.776758 1.349319 8 N 7.146096 4.941301 6.337892 4.780573 2.188195 9 N 9.347200 12.836918 15.774154 9.533078 11.073342 10 C 3.855035 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663280 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915612 4.097600 6.379214 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299113 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249736 9.964283 4.387583 5.646047 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946989 3.786420 6.064073 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129211 5.858989 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627165 11.121977 5.182229 6.599859 25 C 7.065179 5.348265 6.575773 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547429 7.723587 27 C 4.970653 8.055278 11.063223 4.902556 6.682782 28 C 6.075740 9.988517 13.527977 7.469165 8.741914 29 C 6.288124 9.417436 12.283775 6.072179 7.833928 30 C 6.762371 10.309696 13.468970 7.269223 8.795583 31 C 8.187135 11.699646 14.728091 8.494212 10.032649 32 H 2.769453 2.339242 6.064693 3.302164 4.100264 33 H 3.272993 3.889419 7.435484 2.587782 2.072561 34 H 3.395220 2.302453 6.348842 3.352500 2.058586 35 H 4.378017 4.953637 6.936587 2.522884 5.184639 36 H 4.785772 3.911477 5.444614 3.097263 5.164600 37 H 3.825246 4.606208 7.062937 3.842025 5.932258 38 H 5.199045 4.597064 6.386038 0.976439 2.440789 39 H 6.456633 4.490666 4.496179 2.321715 3.855015 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450070 42 H 5.850907 3.408412 6.088298 4.873189 2.131038 43 H 2.446998 6.809605 11.099116 6.173006 6.681563 44 H 8.000525 6.350295 7.067631 4.610712 3.128576 45 H 4.433103 8.685797 12.660779 7.042570 7.965602 46 H 4.898828 7.437312 10.140938 3.976949 6.031756 47 H 6.776344 10.845249 14.520876 8.507258 9.645857 48 H 7.111679 9.897035 12.404839 6.229638 8.143604 6 7 8 9 10 6 N 0.000000 7 N 5.083137 0.000000 8 N 6.952942 2.253224 0.000000 9 N 7.606587 10.681259 12.678817 0.000000 10 C 3.224169 2.970455 4.485742 10.370032 0.000000 11 C 2.492986 4.448788 5.927499 10.041522 1.560074 12 C 3.572228 2.424718 3.605066 10.414136 1.545752 13 C 4.664691 3.411212 4.380823 11.812130 1.533402 14 C 3.019107 5.375733 7.006757 10.087151 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292293 4.646099 12.912487 2.575000 17 C 5.490906 3.698250 4.703212 12.204540 2.546233 18 C 1.376119 5.980597 7.747652 6.861637 4.431534 19 C 6.845332 5.212911 5.189187 14.208946 3.864437 20 C 6.825958 4.722364 5.238300 13.557957 3.841314 21 C 6.045944 2.196891 1.322757 12.266103 3.592383 22 C 2.313537 6.461600 7.933200 7.770891 4.805644 23 C 7.387939 5.367775 5.444548 14.479841 4.329657 24 C 2.451807 6.695908 8.596752 5.392259 5.540076 25 C 6.392529 1.322913 1.352326 11.723782 4.116077 26 C 3.740691 7.870484 9.662127 4.830556 6.826810 27 C 2.826851 6.505944 8.586375 4.832318 5.600752 28 C 4.874536 8.729455 10.589138 3.508879 7.925211 29 C 4.211455 7.517002 9.613751 3.510407 6.892682 30 C 5.067721 8.575642 10.571307 2.591161 7.958747 31 C 6.462399 9.707539 11.709319 1.162439 9.276188 32 H 3.327738 4.961398 6.080313 10.932577 2.142769 33 H 2.954648 2.728084 4.164349 9.436917 2.158644 34 H 4.049784 3.300329 3.916926 11.093585 2.193285 35 H 2.785945 5.282414 7.155232 9.300056 2.825146 36 H 4.056501 5.498393 6.956221 11.049921 2.763662 37 H 3.254023 6.380948 7.966988 10.131369 3.498595 38 H 3.777754 1.925354 4.054118 9.700621 1.932045 39 H 5.262237 3.551823 4.948272 11.501524 2.706502 40 H 7.577884 6.046855 5.739962 15.048889 4.727424 41 H 7.568123 5.301550 5.829052 13.968109 4.711478 42 H 6.396377 3.225999 2.151504 12.873568 4.000540 43 H 3.357286 7.318647 8.674083 7.742364 5.824545 44 H 7.097009 2.102349 2.148838 11.886319 4.950528 45 H 4.104014 8.277790 9.912145 5.632104 7.118156 46 H 2.444926 5.767883 7.928319 5.652853 4.819274 47 H 5.841530 9.676551 11.460769 3.490059 8.904350 48 H 4.841163 7.659339 9.816015 3.492967 7.220717 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438504 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842505 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569725 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935945 5.559447 7.037313 5.324592 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165645 6.695183 8.331530 6.599624 4.727128 27 C 5.214505 5.811721 7.050160 5.366751 4.117581 28 C 7.356295 7.822904 9.434296 7.673185 5.973910 29 C 6.576290 7.078790 8.319425 6.637658 5.502616 30 C 7.537835 7.995413 9.434194 7.694613 6.303147 31 C 8.912042 9.317545 10.733014 9.000065 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911011 6.383691 5.610265 43 H 4.945876 5.446549 7.187401 5.796310 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352647 6.870015 8.599410 6.907742 4.857677 46 H 4.559830 5.213284 6.203683 4.604374 3.708126 47 H 8.296549 8.725036 10.418675 8.649071 6.871381 48 H 7.039589 7.512582 8.569127 6.966245 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287551 6.816626 4.489370 4.968110 22 C 6.652307 7.287901 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790310 1.469619 9.260200 9.158668 25 C 4.868458 4.321522 7.245384 5.534888 5.046610 26 C 9.121541 9.147843 2.509727 10.486506 10.512989 27 C 8.108494 7.569873 2.479903 9.408995 8.940798 28 C 10.316315 10.141114 3.778347 11.673625 11.519064 29 C 9.428781 8.737534 3.759335 10.712055 10.097859 30 C 10.459653 9.962886 4.270505 11.781723 11.336338 31 C 11.804693 11.180051 5.699207 13.112177 12.543593 32 H 2.737066 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615738 5.466169 5.743749 34 H 2.891696 4.127453 4.771050 4.169371 5.121765 35 H 4.557347 3.838206 4.084241 5.576600 4.990203 36 H 3.362630 2.994980 5.340598 4.143310 3.838146 37 H 4.538616 4.624577 4.295114 5.499224 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659542 4.779513 7.089182 4.344958 5.339369 43 H 7.570610 8.327175 2.219003 8.912166 9.579552 44 H 5.755359 4.870744 7.951393 6.316567 5.500902 45 H 9.244942 9.539863 2.743336 10.612681 10.879387 46 H 7.344941 6.609489 2.665950 8.600244 7.968657 47 H 11.248124 11.171498 4.654609 12.614361 12.548304 48 H 9.768590 8.819926 4.627223 10.996823 10.146692 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034211 8.842611 0.000000 24 C 7.809765 2.537811 9.794825 0.000000 25 C 2.087964 7.656292 5.589222 7.938351 0.000000 26 C 8.860962 3.027165 11.096148 1.402481 9.063287 27 C 7.964208 3.773351 9.752126 1.402074 7.737748 28 C 9.897148 4.409801 12.199401 2.423938 9.886072 29 C 9.100125 4.955238 10.985591 2.424430 8.681756 30 C 10.010120 5.216334 12.154659 2.801100 9.716576 31 C 11.236124 6.621421 13.424527 4.229821 10.792501 32 H 4.930143 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814904 6.126655 4.638946 3.869540 34 H 2.645420 4.587724 5.111642 6.034176 4.133730 35 H 6.388391 4.860809 5.730784 4.884354 6.510184 36 H 6.128439 5.779453 4.318536 6.387746 6.558242 37 H 6.990520 4.636659 5.932659 5.352264 7.578215 38 H 3.678116 5.655560 5.122436 5.609572 3.143103 39 H 4.679330 7.269671 3.373134 7.411562 4.271891 40 H 4.997363 8.505793 2.161842 9.976022 6.280265 41 H 5.756657 9.426394 2.144062 9.831603 5.516548 42 H 1.081222 6.931539 5.128251 8.198133 3.147717 43 H 7.601014 1.080641 9.813832 2.947279 8.460987 44 H 3.133524 8.476916 6.176835 8.503695 1.081383 45 H 9.019543 2.730977 11.340581 2.164020 9.448754 46 H 7.351761 4.035936 8.845528 2.145650 7.018408 47 H 10.754777 5.070998 13.190500 3.407457 10.803984 48 H 9.421960 5.897057 11.138252 3.408125 8.776282 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387776 33 H 5.721143 4.944186 6.821100 6.181755 7.024312 34 H 7.062262 6.492041 8.281284 7.799344 8.611930 35 H 6.220036 4.672108 7.159057 5.857750 7.008483 36 H 7.680653 6.352828 8.737936 7.591629 8.703934 37 H 6.509312 5.543314 7.605430 6.793196 7.733998 38 H 6.934325 5.261395 7.787772 6.336971 7.532049 39 H 8.798642 7.011783 9.683943 8.086950 9.371948 40 H 11.143495 10.233285 12.379583 11.563771 12.577495 41 H 11.211144 9.483310 12.144321 10.562407 11.853845 42 H 9.180958 8.513965 10.297794 9.706029 10.541618 43 H 2.920385 4.319168 4.255578 5.319335 5.297539 44 H 9.627781 8.152951 10.338843 8.975363 10.043380 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341316 3.261744 0.000000 34 H 9.973365 2.603377 1.780094 0.000000 35 H 8.249924 3.058834 4.249791 4.735872 0.000000 36 H 9.982308 2.499366 4.712258 4.526215 1.776515 37 H 9.042507 2.476770 4.853559 4.871831 1.774490 38 H 8.699064 4.031753 2.587880 3.459652 3.476231 39 H 10.520373 4.305859 4.524070 4.585746 3.527389 40 H 13.934700 4.492635 6.144181 4.649093 6.449378 41 H 12.998069 5.792899 6.597534 6.122850 5.550077 42 H 11.814050 4.889320 3.590347 2.545345 6.820985 43 H 6.631974 5.145994 4.654054 5.368061 5.917949 44 H 11.022275 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837741 5.915711 7.074724 6.688139 46 H 4.597401 5.567254 4.465457 5.991514 3.809953 47 H 2.673269 8.950976 7.705406 9.117834 8.180192 48 H 2.674341 8.044103 6.678963 8.328870 6.072687 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143793 4.689566 2.417420 0.000000 40 H 4.950464 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392284 7.163624 4.507817 5.346325 4.632109 43 H 6.816167 5.599041 6.648983 8.330260 9.345328 44 H 7.241570 8.324757 3.667312 4.655989 7.096517 45 H 7.994189 6.725714 7.455422 9.302790 11.180641 46 H 5.517982 4.926181 4.358803 5.995194 9.476974 47 H 9.725447 8.521577 8.815303 10.740900 13.282384 48 H 7.835172 7.203318 6.429919 8.063316 11.906437 41 42 43 44 45 41 H 0.000000 42 H 6.217330 0.000000 43 H 10.471577 7.594982 0.000000 44 H 5.780934 4.164694 9.283712 0.000000 45 H 11.649247 9.216802 2.258564 10.095857 0.000000 46 H 8.464604 7.965487 4.788844 7.408622 4.295500 47 H 13.195291 11.108158 4.705749 11.263797 2.454264 48 H 10.506712 10.117296 6.341164 8.950921 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320516738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2134 1089. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2984. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1622 757. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000493 -0.000002317 -0.000001600 2 9 0.000000346 -0.000001758 -0.000000263 3 9 -0.000000174 0.000000984 0.000000251 4 8 -0.000000214 0.000001053 0.000000471 5 7 -0.000000058 -0.000000730 0.000002352 6 7 0.000000011 -0.000000186 -0.000001126 7 7 -0.000000121 0.000000298 0.000002793 8 7 -0.000000036 -0.000000898 0.000004114 9 7 -0.000000342 0.000001842 -0.000000468 10 6 -0.000000014 0.000000023 0.000000155 11 6 0.000000116 -0.000000300 -0.000001195 12 6 0.000000164 -0.000001034 0.000001044 13 6 -0.000000040 0.000000295 0.000000161 14 6 -0.000000044 0.000000799 -0.000002074 15 6 0.000000231 -0.000000769 -0.000001270 16 6 0.000000052 -0.000000600 -0.000000153 17 6 -0.000000293 0.000001438 0.000000438 18 6 0.000000186 -0.000000874 -0.000001271 19 6 0.000000068 -0.000000401 -0.000000076 20 6 -0.000000360 0.000001682 0.000000483 21 6 0.000000092 -0.000001377 0.000003007 22 6 0.000000433 -0.000002073 -0.000001431 23 6 -0.000000112 0.000000763 0.000000253 24 6 0.000000147 -0.000000300 -0.000001055 25 6 -0.000000209 0.000000201 0.000003867 26 6 0.000000295 -0.000000921 -0.000001294 27 6 -0.000000143 0.000000917 -0.000000765 28 6 0.000000106 -0.000000367 -0.000001198 29 6 -0.000000166 0.000001465 -0.000000536 30 6 -0.000000099 0.000000819 -0.000000757 31 6 -0.000000257 0.000001390 -0.000000605 32 1 0.000000262 -0.000001011 -0.000001492 33 1 0.000000147 -0.000001081 0.000001075 34 1 0.000000307 -0.000001850 0.000000742 35 1 -0.000000199 0.000001508 -0.000001798 36 1 -0.000000109 0.000001147 -0.000002047 37 1 0.000000040 0.000000526 -0.000003013 38 1 -0.000000278 0.000001165 0.000001368 39 1 -0.000000416 0.000002157 0.000000599 40 1 0.000000225 -0.000001128 -0.000000237 41 1 -0.000000502 0.000002596 0.000000659 42 1 0.000000305 -0.000002225 0.000002665 43 1 0.000000601 -0.000002792 -0.000001632 44 1 -0.000000371 0.000000885 0.000004597 45 1 0.000000406 -0.000001863 -0.000001610 46 1 -0.000000247 0.000001389 -0.000000542 47 1 0.000000207 -0.000000880 -0.000001328 48 1 -0.000000437 0.000002392 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004597 RMS 0.000001252 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 0.000000023 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= 9.41D-11 DEPred=-2.30D-11 R=-4.08D+00 Trust test=-4.08D+00 RLast= 6.86D-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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-9.15870919D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70268 0.29732 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.039276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709267 2.571365 2 9 0 -3.564334 -1.101383 1.742721 3 9 0 -7.000654 -1.092418 -1.427746 4 8 0 -0.861640 0.273336 -1.259784 5 7 0 -2.120100 2.033935 0.719869 6 7 0 1.546555 -1.026233 0.237134 7 7 0 -1.816560 2.732718 -0.393786 8 7 0 -3.499027 3.732980 0.722368 9 7 0 8.638075 0.955687 -1.671402 10 6 0 -1.551098 -0.214862 -0.139024 11 6 0 -0.886723 -1.567965 0.262911 12 6 0 -1.421555 0.801591 1.018296 13 6 0 -3.028170 -0.455072 -0.473508 14 6 0 -0.802801 -2.519049 -0.932065 15 6 0 0.476094 -1.389255 0.874510 16 6 0 -3.962145 -0.883087 0.470038 17 6 0 -3.505825 -0.255415 -1.770191 18 6 0 2.646860 -0.972230 1.061827 19 6 0 -5.298108 -1.104226 0.181639 20 6 0 -4.838132 -0.464450 -2.111031 21 6 0 -3.125347 2.640819 1.368304 22 6 0 2.399014 -1.310562 2.369016 23 6 0 -5.713731 -0.885735 -1.123071 24 6 0 3.941208 -0.567678 0.495451 25 6 0 -2.673266 3.739746 -0.348547 26 6 0 5.121318 -0.598898 1.252629 27 6 0 4.005414 -0.137024 -0.837300 28 6 0 6.329458 -0.207875 0.701073 29 6 0 5.208897 0.255640 -1.400063 30 6 0 6.380265 0.223330 -0.632142 31 6 0 7.625034 0.627049 -1.205561 32 1 0 -1.531939 -2.012257 1.027365 33 1 0 -0.362459 1.029547 1.164174 34 1 0 -1.834806 0.404884 1.945664 35 1 0 -0.143713 -2.105449 -1.696714 36 1 0 -1.792609 -2.678743 -1.367353 37 1 0 -0.405883 -3.486456 -0.613710 38 1 0 -1.052407 1.228931 -1.322055 39 1 0 -2.797165 0.066039 -2.525143 40 1 0 -5.986651 -1.434908 0.949966 41 1 0 -5.197081 -0.306510 -3.121714 42 1 0 -3.540232 2.262350 2.292248 43 1 0 3.081813 -1.342832 3.205992 44 1 0 -2.693203 4.502180 -1.115154 45 1 0 5.103093 -0.937988 2.283152 46 1 0 3.093016 -0.114440 -1.422611 47 1 0 7.237086 -0.236632 1.294424 48 1 0 5.248638 0.588952 -2.431689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603970 4.267252 6.291342 0.000000 5 N 5.065627 3.600313 6.181112 2.932995 0.000000 6 N 2.560129 5.328567 8.708100 3.119142 4.800211 7 N 5.924173 4.724374 6.524997 2.776758 1.349319 8 N 7.146093 4.941300 6.337890 4.780572 2.188195 9 N 9.347200 12.836921 15.774155 9.533080 11.073352 10 C 3.855033 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663277 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915614 4.097599 6.379213 2.812165 5.019345 15 C 1.747908 4.142671 7.828810 3.018105 4.299113 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249029 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249738 9.964283 4.387583 5.646049 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652270 21 C 5.946985 3.786419 6.064071 4.199547 1.341379 22 C 1.711330 5.999793 10.139859 5.129210 5.858988 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627167 11.121977 5.182230 6.599864 25 C 7.065175 5.348264 6.575772 4.016011 2.087414 26 C 4.701655 8.713968 12.424580 6.547427 7.723586 27 C 4.970653 8.055282 11.063225 4.902561 6.682795 28 C 6.075740 9.988518 13.527977 7.469164 8.741916 29 C 6.288125 9.417440 12.283777 6.072183 7.833942 30 C 6.762371 10.309698 13.468971 7.269225 8.795591 31 C 8.187135 11.699649 14.728092 8.494215 10.032659 32 H 2.769453 2.339242 6.064694 3.302164 4.100263 33 H 3.272990 3.889419 7.435484 2.587782 2.072561 34 H 3.395217 2.302453 6.348842 3.352500 2.058586 35 H 4.378019 4.953636 6.936586 2.522884 5.184639 36 H 4.785774 3.911475 5.444613 3.097264 5.164600 37 H 3.825248 4.606208 7.062937 3.842025 5.932258 38 H 5.199042 4.597064 6.386038 0.976439 2.440790 39 H 6.456631 4.490666 4.496179 2.321715 3.855014 40 H 6.931662 2.570471 2.607492 5.836679 5.199619 41 H 8.349398 5.192342 2.596162 4.753845 5.450069 42 H 5.850904 3.408410 6.088296 4.873188 2.131038 43 H 2.446998 6.809605 11.099116 6.173004 6.681561 44 H 8.000522 6.350294 7.067629 4.610712 3.128576 45 H 4.433103 8.685796 12.660779 7.042567 7.965595 46 H 4.898829 7.437317 10.140939 3.976957 6.031775 47 H 6.776344 10.845250 14.520876 8.507257 9.645855 48 H 7.111680 9.897040 12.404841 6.229645 8.143623 6 7 8 9 10 6 N 0.000000 7 N 5.083140 0.000000 8 N 6.952946 2.253224 0.000000 9 N 7.606587 10.681270 12.678830 0.000000 10 C 3.224170 2.970456 4.485742 10.370035 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572231 2.424718 3.605066 10.414143 1.545752 13 C 4.664692 3.411212 4.380822 11.812132 1.533402 14 C 3.019106 5.375733 7.006757 10.087148 2.549144 15 C 1.297660 4.884210 6.485524 8.865571 2.552638 16 C 5.515479 4.292292 4.646097 12.912490 2.575000 17 C 5.490907 3.698249 4.703210 12.204541 2.546233 18 C 1.376119 5.980599 7.747655 6.861637 4.431535 19 C 6.845333 5.212911 5.189185 14.208948 3.864437 20 C 6.825959 4.722363 5.238298 13.557958 3.841314 21 C 6.045948 2.196891 1.322757 12.266115 3.592383 22 C 2.313537 6.461598 7.933199 7.770891 4.805643 23 C 7.387939 5.367774 5.444546 14.479842 4.329657 24 C 2.451807 6.695912 8.596757 5.392259 5.540078 25 C 6.392533 1.322913 1.352326 11.723795 4.116077 26 C 3.740692 7.870483 9.662126 4.830556 6.826809 27 C 2.826851 6.505959 8.586391 4.832318 5.600756 28 C 4.874536 8.729456 10.589140 3.508879 7.925211 29 C 4.211455 7.517017 9.613768 3.510407 6.892686 30 C 5.067721 8.575650 10.571317 2.591161 7.958750 31 C 6.462399 9.707549 11.709331 1.162439 9.276191 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954652 2.728084 4.164349 9.436925 2.158644 34 H 4.049787 3.300329 3.916926 11.093592 2.193285 35 H 2.785944 5.282414 7.155231 9.300053 2.825146 36 H 4.056500 5.498393 6.956220 11.049918 2.763662 37 H 3.254020 6.380948 7.966987 10.131364 3.498595 38 H 3.777756 1.925354 4.054118 9.700626 1.932045 39 H 5.262237 3.551823 4.948271 11.501525 2.706502 40 H 7.577885 6.046854 5.739960 15.048891 4.727424 41 H 7.568123 5.301549 5.829050 13.968110 4.711478 42 H 6.396380 3.225999 2.151504 12.873579 4.000540 43 H 3.357286 7.318645 8.674082 7.742365 5.824544 44 H 7.097012 2.102349 2.148838 11.886333 4.950528 45 H 4.104015 8.277782 9.912137 5.632104 7.118154 46 H 2.444925 5.767905 7.928342 5.652853 4.819282 47 H 5.841530 9.676549 11.460767 3.490059 8.904349 48 H 4.841162 7.659360 9.816039 3.492967 7.220723 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623924 4.912811 18 C 3.671426 4.438506 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822605 20 C 4.739935 4.802973 2.440806 4.679234 6.165202 21 C 4.893587 2.531437 3.603645 6.108203 5.427311 22 C 3.911266 4.569724 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935945 5.559450 7.037314 5.324591 3.581296 25 C 5.633597 3.473874 4.211659 6.558327 6.141742 26 C 6.165646 6.695183 8.331530 6.599625 4.727128 27 C 5.214504 5.811732 7.050163 5.366745 4.117581 28 C 7.356296 7.822905 9.434296 7.673186 5.973910 29 C 6.576290 7.078800 8.319428 6.637652 5.502616 30 C 7.537835 7.995419 9.434195 7.694610 6.303147 31 C 8.912042 9.317552 10.733016 9.000063 7.713593 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620471 6.463347 41 H 5.623712 5.711582 3.426257 5.385126 7.023322 42 H 5.082384 2.871508 3.911010 6.383690 5.610265 43 H 4.945876 5.446548 7.187400 5.796311 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352648 6.870009 8.599408 6.907746 4.857678 46 H 4.559829 5.213300 6.203688 4.604364 3.708126 47 H 8.296550 8.725034 10.418675 8.649073 6.871381 48 H 7.039589 7.512595 8.569131 6.966237 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731625 4.287550 6.816628 4.489368 4.968108 22 C 6.652307 7.287900 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790310 1.469619 9.260201 9.158668 25 C 4.868457 4.321521 7.245386 5.534886 5.046609 26 C 9.121541 9.147842 2.509727 10.486507 10.512989 27 C 8.108497 7.569875 2.479904 9.408998 8.940800 28 C 10.316315 10.141113 3.778348 11.673626 11.519063 29 C 9.428784 8.737536 3.759335 10.712057 10.097861 30 C 10.459655 9.962887 4.270505 11.781725 11.336339 31 C 11.804696 11.180052 5.699207 13.112179 12.543594 32 H 2.737067 3.848251 4.306414 3.965325 4.814161 33 H 4.134940 4.488026 3.615741 5.466169 5.743749 34 H 2.891697 4.127454 4.771052 4.169372 5.121765 35 H 4.557346 3.838205 4.084241 5.576598 4.990201 36 H 3.362629 2.994980 5.340598 4.143309 3.838146 37 H 4.538616 4.624577 4.295113 5.499224 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659540 4.779512 7.089185 4.344956 5.339368 43 H 7.570610 8.327175 2.219003 8.912167 9.579552 44 H 5.755358 4.870743 7.951395 6.316565 5.500900 45 H 9.244941 9.539862 2.743336 10.612680 10.879386 46 H 7.344946 6.609492 2.665950 8.600248 7.968660 47 H 11.248124 11.171497 4.654609 12.614361 12.548303 48 H 9.768594 8.819929 4.627223 10.996826 10.146694 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034209 8.842611 0.000000 24 C 7.809771 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589220 7.938356 0.000000 26 C 8.860961 3.027165 11.096148 1.402481 9.063285 27 C 7.964223 3.773351 9.752128 1.402074 7.737764 28 C 9.897150 4.409801 12.199401 2.423938 9.886074 29 C 9.100140 4.955239 10.985593 2.424430 8.681773 30 C 10.010130 5.216334 12.154660 2.801100 9.716586 31 C 11.236135 6.621422 13.424528 4.229821 10.792513 32 H 4.930142 4.212457 4.835370 5.685515 6.023396 33 H 3.204905 3.814903 6.126655 4.638950 3.869540 34 H 2.645420 4.587724 5.111642 6.034180 4.133730 35 H 6.388391 4.860810 5.730782 4.884353 6.510184 36 H 6.128438 5.779453 4.318535 6.387745 6.558242 37 H 6.990519 4.636660 5.932659 5.352261 7.578214 38 H 3.678116 5.655559 5.122435 5.609574 3.143103 39 H 4.679329 7.269670 3.373134 7.411562 4.271890 40 H 4.997361 8.505794 2.161842 9.976023 6.280263 41 H 5.756656 9.426393 2.144062 9.831602 5.516546 42 H 1.081221 6.931539 5.128249 8.198138 3.147717 43 H 7.601013 1.080641 9.813832 2.947279 8.460986 44 H 3.133524 8.476915 6.176833 8.503700 1.081383 45 H 9.019536 2.730976 11.340580 2.164020 9.448746 46 H 7.351782 4.035937 8.845530 2.145650 7.018431 47 H 10.754776 5.070998 13.190499 3.407457 10.803982 48 H 9.421981 5.897058 11.138254 3.408126 8.776306 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136428 8.072411 7.514961 8.387776 33 H 5.721142 4.944198 6.821101 6.181767 7.024319 34 H 7.062261 6.492050 8.281285 7.799353 8.611936 35 H 6.220038 4.672102 7.159058 5.857744 7.008481 36 H 7.680654 6.352823 8.737937 7.591624 8.703932 37 H 6.509314 5.543305 7.605430 6.793187 7.733994 38 H 6.934323 5.261404 7.787771 6.336979 7.532053 39 H 8.798641 7.011785 9.683942 8.086951 9.371948 40 H 11.143495 10.233288 12.379583 11.563774 12.577497 41 H 11.211143 9.483311 12.144320 10.562408 11.853845 42 H 9.180958 8.513978 10.297796 9.706044 10.541628 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627779 8.152968 10.338845 8.975381 10.043390 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341324 3.261744 0.000000 34 H 9.973371 2.603377 1.780094 0.000000 35 H 8.249921 3.058834 4.249792 4.735872 0.000000 36 H 9.982306 2.499366 4.712258 4.526215 1.776515 37 H 9.042502 2.476770 4.853559 4.871831 1.774490 38 H 8.699069 4.031753 2.587879 3.459652 3.476231 39 H 10.520373 4.305859 4.524070 4.585746 3.527387 40 H 13.934702 4.492636 6.144181 4.649093 6.449377 41 H 12.998069 5.792900 6.597534 6.122850 5.550075 42 H 11.814061 4.889319 3.590348 2.545345 6.820984 43 H 6.631974 5.145994 4.654052 5.368061 5.917950 44 H 11.022288 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837742 5.915705 7.074719 6.688145 46 H 4.597401 5.567253 4.465475 5.991527 3.809943 47 H 2.673270 8.950976 7.705404 9.117833 8.180194 48 H 2.674341 8.044102 6.678979 8.328882 6.072679 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950463 6.148080 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392282 7.163624 4.507817 5.346324 4.632106 43 H 6.816167 5.599042 6.648981 8.330258 9.345328 44 H 7.241570 8.324757 3.667312 4.655988 7.096516 45 H 7.994194 6.725721 7.455417 9.302788 11.180641 46 H 5.517974 4.926166 4.358817 5.995197 9.476978 47 H 9.725449 8.521579 8.815301 10.740899 13.282385 48 H 7.835164 7.203306 6.429932 8.063319 11.906440 41 42 43 44 45 41 H 0.000000 42 H 6.217328 0.000000 43 H 10.471576 7.594981 0.000000 44 H 5.780933 4.164694 9.283710 0.000000 45 H 11.649246 9.216795 2.258563 10.095848 0.000000 46 H 8.464606 7.965506 4.788845 7.408647 4.295500 47 H 13.195290 11.108157 4.705749 11.263794 2.454264 48 H 10.506713 10.117315 6.341165 8.950947 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319525611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000469 -0.000002317 -0.000001640 2 9 0.000000383 -0.000001768 -0.000000162 3 9 -0.000000150 0.000000991 0.000000261 4 8 -0.000000209 0.000001031 0.000000462 5 7 -0.000000180 -0.000000737 0.000002503 6 7 -0.000000097 -0.000000184 -0.000001113 7 7 -0.000000071 0.000000359 0.000002623 8 7 -0.000000001 -0.000000988 0.000004206 9 7 -0.000000397 0.000001836 -0.000000438 10 6 0.000000008 -0.000000012 0.000000167 11 6 0.000000133 -0.000000280 -0.000001160 12 6 0.000000210 -0.000001108 0.000001027 13 6 0.000000003 0.000000314 0.000000192 14 6 -0.000000036 0.000000803 -0.000002067 15 6 0.000000299 -0.000000766 -0.000001299 16 6 -0.000000074 -0.000000596 -0.000000288 17 6 -0.000000333 0.000001429 0.000000413 18 6 0.000000126 -0.000000881 -0.000001352 19 6 0.000000069 -0.000000385 -0.000000109 20 6 -0.000000416 0.000001658 0.000000528 21 6 0.000000051 -0.000001311 0.000003012 22 6 0.000000434 -0.000002101 -0.000001332 23 6 -0.000000051 0.000000770 0.000000267 24 6 0.000000218 -0.000000298 -0.000001013 25 6 -0.000000201 0.000000214 0.000003837 26 6 0.000000374 -0.000000933 -0.000001293 27 6 -0.000000184 0.000000945 -0.000000812 28 6 0.000000081 -0.000000395 -0.000001187 29 6 -0.000000150 0.000001501 -0.000000554 30 6 -0.000000146 0.000000793 -0.000000685 31 6 -0.000000136 0.000001423 -0.000000673 32 1 0.000000260 -0.000001004 -0.000001501 33 1 0.000000148 -0.000001068 0.000001076 34 1 0.000000304 -0.000001844 0.000000738 35 1 -0.000000203 0.000001503 -0.000001796 36 1 -0.000000110 0.000001147 -0.000002051 37 1 0.000000035 0.000000528 -0.000003014 38 1 -0.000000287 0.000001188 0.000001375 39 1 -0.000000402 0.000002155 0.000000594 40 1 0.000000236 -0.000001120 -0.000000245 41 1 -0.000000490 0.000002594 0.000000662 42 1 0.000000332 -0.000002212 0.000002623 43 1 0.000000626 -0.000002791 -0.000001613 44 1 -0.000000366 0.000000876 0.000004597 45 1 0.000000397 -0.000001890 -0.000001626 46 1 -0.000000270 0.000001407 -0.000000535 47 1 0.000000207 -0.000000898 -0.000001349 48 1 -0.000000443 0.000002422 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004597 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000041 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 2.36D-11 DEPred=-3.04D-12 R=-7.78D+00 Trust test=-7.78D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.87411628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 -0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 -0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 -0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 -0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 -0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 -0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 -0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 -0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 -0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 -0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 -0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13333 0.00000 0.00000 -0.00001 -0.00001 3.13333 D5 -2.80375 -0.00000 0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 -0.00000 -0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 -0.00000 -0.00000 1.39851 D8 3.10329 -0.00000 0.00000 0.00001 0.00001 3.10329 D9 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 0.00000 0.00000 0.00000 0.00000 -0.98960 D11 1.09528 0.00000 0.00000 0.00000 0.00000 1.09528 D12 -3.12681 0.00000 0.00000 0.00001 0.00001 -3.12680 D13 2.10344 0.00000 0.00000 0.00001 0.00001 2.10345 D14 -2.09486 0.00000 0.00000 0.00001 0.00001 -2.09484 D15 -0.03376 0.00000 0.00000 0.00001 0.00001 -0.03374 D16 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00619 D17 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D18 -3.10328 -0.00000 0.00000 -0.00001 -0.00001 -3.10328 D19 0.04556 0.00000 0.00000 -0.00001 -0.00001 0.04556 D20 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00668 D21 -3.12327 0.00000 0.00000 0.00000 0.00000 -3.12327 D22 0.00322 0.00000 0.00000 -0.00000 -0.00000 0.00322 D23 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13439 D24 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D27 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D30 -0.91556 0.00000 0.00000 0.00000 0.00000 -0.91555 D31 1.25025 0.00000 0.00000 0.00000 0.00000 1.25025 D32 -2.98393 0.00000 0.00000 0.00000 0.00000 -2.98393 D33 -2.98616 0.00000 0.00000 0.00000 0.00000 -2.98615 D34 -0.82035 0.00000 0.00000 0.00000 0.00000 -0.82035 D35 1.22865 0.00000 0.00000 0.00000 0.00000 1.22866 D36 1.18097 -0.00000 0.00000 0.00000 0.00000 1.18097 D37 -2.93641 -0.00000 0.00000 0.00000 0.00000 -2.93641 D38 -0.88741 0.00000 0.00000 0.00000 0.00000 -0.88741 D39 1.16969 0.00000 0.00000 -0.00000 -0.00000 1.16969 D40 -0.91474 0.00000 0.00000 -0.00000 -0.00000 -0.91474 D41 -3.01566 -0.00000 0.00000 -0.00000 -0.00000 -3.01566 D42 -3.06226 -0.00000 0.00000 0.00000 0.00000 -3.06226 D43 1.13650 -0.00000 0.00000 -0.00000 -0.00000 1.13650 D44 -0.96442 -0.00000 0.00000 -0.00000 -0.00000 -0.96442 D45 -0.95673 0.00000 0.00000 -0.00000 -0.00000 -0.95674 D46 -3.04116 0.00000 0.00000 -0.00000 -0.00000 -3.04116 D47 1.14110 0.00000 0.00000 -0.00000 -0.00000 1.14110 D48 -3.09023 0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 0.00000 0.00000 0.00000 0.00000 0.05674 D50 1.13269 0.00000 0.00000 -0.00000 -0.00000 1.13268 D51 -2.00353 0.00000 0.00000 0.00000 0.00000 -2.00353 D52 -0.97995 -0.00000 0.00000 0.00000 0.00000 -0.97995 D53 2.16702 -0.00000 0.00000 0.00000 0.00000 2.16703 D54 1.12570 0.00000 0.00000 0.00000 0.00000 1.12570 D55 -0.97618 0.00000 0.00000 0.00001 0.00001 -0.97617 D56 -3.06617 0.00000 0.00000 0.00001 0.00001 -3.06616 D57 -1.06771 -0.00000 0.00000 0.00000 0.00000 -1.06770 D58 3.11360 -0.00000 0.00000 0.00000 0.00000 3.11361 D59 1.02361 -0.00000 0.00000 0.00000 0.00000 1.02362 D60 -3.11752 0.00000 0.00000 0.00000 0.00000 -3.11751 D61 1.06379 0.00000 0.00000 0.00000 0.00000 1.06379 D62 -1.02620 0.00000 0.00000 0.00000 0.00000 -1.02619 D63 1.92718 0.00000 0.00000 0.00002 0.00002 1.92720 D64 -1.24112 0.00000 0.00000 0.00002 0.00002 -1.24109 D65 -2.17871 0.00000 0.00000 0.00002 0.00002 -2.17868 D66 0.93618 0.00000 0.00000 0.00002 0.00002 0.93620 D67 -0.11111 0.00000 0.00000 0.00002 0.00002 -0.11109 D68 3.00377 0.00000 0.00000 0.00002 0.00002 3.00380 D69 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D70 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D71 3.13620 0.00000 0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D74 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D75 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D86 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13558 D87 3.13902 -0.00000 0.00000 -0.00001 -0.00001 3.13901 D88 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D89 -3.04736 0.00000 0.00000 0.00005 0.00005 -3.04731 D90 0.09481 0.00000 0.00000 0.00005 0.00005 0.09486 D91 0.09872 0.00000 0.00000 0.00006 0.00006 0.09878 D92 -3.04229 0.00000 0.00000 0.00006 0.00006 -3.04223 D93 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13666 D102 0.01224 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00001 0.00001 -3.12992 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14008 D109 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 0.00000 0.00000 -0.00001 -0.00001 3.13215 D112 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.366356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709294 2.571366 2 9 0 -3.564332 -1.101360 1.742731 3 9 0 -7.000662 -1.092412 -1.427725 4 8 0 -0.861639 0.273307 -1.259799 5 7 0 -2.120079 2.033937 0.719842 6 7 0 1.546548 -1.026237 0.237139 7 7 0 -1.816541 2.732705 -0.393823 8 7 0 -3.498985 3.732998 0.722337 9 7 0 8.638054 0.955749 -1.671382 10 6 0 -1.551096 -0.214874 -0.139031 11 6 0 -0.886728 -1.567976 0.262918 12 6 0 -1.421542 0.801590 1.018279 13 6 0 -3.028171 -0.455079 -0.473507 14 6 0 -0.802812 -2.519073 -0.932047 15 6 0 0.476090 -1.389268 0.874515 16 6 0 -3.962145 -0.883076 0.470047 17 6 0 -3.505828 -0.255435 -1.770191 18 6 0 2.646855 -0.972242 1.061829 19 6 0 -5.298111 -1.104211 0.181654 20 6 0 -4.838138 -0.464466 -2.111025 21 6 0 -3.125313 2.640839 1.368280 22 6 0 2.399014 -1.310586 2.369017 23 6 0 -5.713736 -0.885733 -1.123057 24 6 0 3.941200 -0.567677 0.495456 25 6 0 -2.673235 3.739743 -0.348586 26 6 0 5.121323 -0.598963 1.252611 27 6 0 4.005390 -0.136943 -0.837271 28 6 0 6.329459 -0.207924 0.701060 29 6 0 5.208869 0.255736 -1.400029 30 6 0 6.380250 0.223362 -0.632130 31 6 0 7.625015 0.627097 -1.205545 32 1 0 -1.531948 -2.012256 1.027377 33 1 0 -0.362444 1.029539 1.164152 34 1 0 -1.834794 0.404894 1.945651 35 1 0 -0.143718 -2.105488 -1.696699 36 1 0 -1.792620 -2.678763 -1.367337 37 1 0 -0.405905 -3.486481 -0.613680 38 1 0 -1.052401 1.228903 -1.322080 39 1 0 -2.797169 0.066005 -2.525149 40 1 0 -5.986654 -1.434880 0.949987 41 1 0 -5.197089 -0.306536 -3.121709 42 1 0 -3.540193 2.262385 2.292232 43 1 0 3.081815 -1.342857 3.205991 44 1 0 -2.693170 4.502169 -1.115201 45 1 0 5.103110 -0.938122 2.283112 46 1 0 3.092982 -0.114310 -1.422564 47 1 0 7.237098 -0.236733 1.294392 48 1 0 5.248598 0.589112 -2.431636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432254 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603983 4.267253 6.291342 0.000000 5 N 5.065647 3.600313 6.181115 2.932996 0.000000 6 N 2.560129 5.328560 8.708097 3.119135 4.800190 7 N 5.924194 4.724372 6.524997 2.776758 1.349319 8 N 7.146111 4.941304 6.337909 4.780577 2.188195 9 N 9.347199 12.836903 15.774148 9.533063 11.073295 10 C 3.855044 2.894824 5.668207 1.403493 2.473571 11 C 2.831674 3.094695 6.361180 2.389481 3.834541 12 C 3.663296 2.955942 6.379401 2.404624 1.447652 13 C 5.009707 2.369991 4.134902 2.417160 2.905841 14 C 3.915604 4.097602 6.379216 2.812165 5.019346 15 C 1.747907 4.142668 7.828809 3.018108 4.299110 16 C 5.222586 1.351158 3.588585 3.733996 3.458984 17 C 6.249034 3.613811 3.609941 2.744413 3.655378 18 C 2.535926 6.249731 9.964281 4.387582 5.646036 19 C 6.528531 2.333015 2.342845 4.863911 4.498611 20 C 7.393885 4.108485 2.353237 4.132969 4.652275 21 C 5.947003 3.786424 6.064087 4.199551 1.341379 22 C 1.711330 5.999792 10.139859 5.129218 5.858994 23 C 7.487973 3.588757 1.338550 4.990482 4.983484 24 C 3.976784 7.627157 11.121974 5.182223 6.599837 25 C 7.065195 5.348265 6.575781 4.016014 2.087413 26 C 4.701655 8.713967 12.424581 6.547434 7.723594 27 C 4.970652 8.055259 11.063215 4.902530 6.682716 28 C 6.075740 9.988513 13.527977 7.469166 8.741910 29 C 6.288123 9.417416 12.283767 6.072153 7.833859 30 C 6.762370 10.309683 13.468965 7.269210 8.795545 31 C 8.187133 11.699631 14.728085 8.494198 10.032606 32 H 2.769451 2.339241 6.064690 3.302164 4.100262 33 H 3.273011 3.889418 7.435485 2.587784 2.072561 34 H 3.395234 2.302451 6.348841 3.352500 2.058586 35 H 4.378008 4.953640 6.936595 2.522887 5.184642 36 H 4.785766 3.911481 5.444617 3.097259 5.164599 37 H 3.825231 4.606206 7.062935 3.842027 5.932258 38 H 5.199059 4.597063 6.386038 0.976439 2.440791 39 H 6.456638 4.490666 4.496179 2.321714 3.855019 40 H 6.931663 2.570471 2.607491 5.836680 5.199620 41 H 8.349401 5.192342 2.596162 4.753845 5.450074 42 H 5.850918 3.408418 6.088316 4.873193 2.131038 43 H 2.446999 6.809605 11.099116 6.173014 6.681570 44 H 8.000542 6.350294 7.067638 4.610714 3.128575 45 H 4.433103 8.685804 12.660782 7.042585 7.965639 46 H 4.898827 7.437284 10.140925 3.976905 6.031657 47 H 6.776345 10.845251 14.520878 8.507266 9.645870 48 H 7.111678 9.897009 12.404827 6.229602 8.143509 6 7 8 9 10 6 N 0.000000 7 N 5.083121 0.000000 8 N 6.952923 2.253224 0.000000 9 N 7.606587 10.681211 12.678751 0.000000 10 C 3.224161 2.970455 4.485746 10.370016 0.000000 11 C 2.492986 4.448787 5.927501 10.041523 1.560074 12 C 3.572211 2.424718 3.605066 10.414102 1.545752 13 C 4.664686 3.411211 4.380833 11.812118 1.533402 14 C 3.019114 5.375733 7.006763 10.087168 2.549144 15 C 1.297660 4.884209 6.485521 8.865571 2.552638 16 C 5.515473 4.292291 4.646107 12.912475 2.575001 17 C 5.490903 3.698251 4.703227 12.204532 2.546234 18 C 1.376119 5.980589 7.747637 6.861637 4.431530 19 C 6.845328 5.212910 5.189199 14.208936 3.864438 20 C 6.825956 4.722365 5.238317 13.557951 3.841315 21 C 6.045925 2.196892 1.322757 12.266045 3.592387 22 C 2.313538 6.461608 7.933201 7.770889 4.805648 23 C 7.387936 5.367775 5.444564 14.479834 4.329657 24 C 2.451808 6.695888 8.596722 5.392258 5.540068 25 C 6.392512 1.322913 1.352326 11.723722 4.116079 26 C 3.740690 7.870496 9.662132 4.830555 6.826812 27 C 2.826853 6.505874 8.586295 4.832318 5.600727 28 C 4.874535 8.729454 10.589128 3.508878 7.925209 29 C 4.211457 7.516928 9.613663 3.510407 6.892657 30 C 5.067721 8.575603 10.571254 2.591161 7.958734 31 C 6.462399 9.707494 11.709258 1.162439 9.276173 32 H 3.327739 4.961396 6.080314 10.932579 2.142768 33 H 2.954627 2.728087 4.164346 9.436878 2.158644 34 H 4.049768 3.300329 3.916925 11.093552 2.193284 35 H 2.785949 5.282416 7.155240 9.300071 2.825148 36 H 4.056505 5.498389 6.956227 11.049936 2.763660 37 H 3.254038 6.380948 7.966992 10.131403 3.498595 38 H 3.777745 1.925354 4.054122 9.700595 1.932044 39 H 5.262234 3.551826 4.948287 11.501516 2.706501 40 H 7.577881 6.046853 5.739972 15.048879 4.727425 41 H 7.568121 5.301551 5.829072 13.968106 4.711479 42 H 6.396357 3.225999 2.151504 12.873509 4.000545 43 H 3.357287 7.318657 8.674086 7.742360 5.824550 44 H 7.096992 2.102348 2.148839 11.886255 4.950529 45 H 4.104010 8.277832 9.912185 5.632104 7.118168 46 H 2.444930 5.767774 7.928204 5.652854 4.819236 47 H 5.841528 9.676569 11.460780 3.490058 8.904354 48 H 4.841166 7.659234 9.815894 3.492967 7.220684 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900436 3.069618 0.000000 15 C 1.504414 2.901988 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824100 4.485282 17 C 3.565947 3.638284 1.396210 3.623926 4.912812 18 C 3.671426 4.438494 5.901748 4.274159 2.218382 19 C 4.436437 4.399977 2.450150 4.842507 5.822603 20 C 4.739934 4.802974 2.440806 4.679236 6.165203 21 C 4.893588 2.531437 3.603655 6.108209 5.427308 22 C 3.911266 4.569730 6.185965 4.754908 2.436670 23 C 5.068174 5.084811 2.796362 5.178943 6.523633 24 C 4.935946 5.559428 7.037307 5.324600 3.581297 25 C 5.633598 3.473874 4.211664 6.558330 6.141741 26 C 6.165643 6.695188 8.331532 6.599616 4.727127 27 C 5.214507 5.811669 7.050142 5.366780 4.117583 28 C 7.356294 7.822900 9.434295 7.673183 5.973909 29 C 6.576293 7.078738 8.319407 6.637687 5.502617 30 C 7.537836 7.995384 9.434183 7.694627 6.303147 31 C 8.912042 9.317513 10.733003 9.000081 7.713593 32 H 1.094573 2.816025 2.629855 2.151243 2.108008 33 H 2.798960 1.093128 3.462964 4.144952 2.576365 34 H 2.760911 1.090029 2.831259 4.230333 3.115531 35 H 2.163581 4.177923 3.541203 1.090941 2.740123 36 H 2.170765 4.235767 2.696347 1.093023 3.440312 37 H 2.163395 4.699187 4.010651 1.093055 2.718629 38 H 3.219037 2.407517 2.731216 3.776473 3.743813 39 H 3.754064 3.871603 2.129348 3.632914 4.938599 40 H 5.147720 5.083965 3.426217 5.620475 6.463345 41 H 5.623712 5.711584 3.426258 5.385128 7.023323 42 H 5.082386 2.871508 3.911021 6.383696 5.610260 43 H 4.945876 5.446555 7.187404 5.796306 3.496818 44 H 6.481442 4.456799 5.009821 7.273571 6.979413 45 H 6.352642 6.870043 8.599418 6.907718 4.857673 46 H 4.559835 5.213207 6.203656 4.604423 3.708129 47 H 8.296547 8.725044 10.418679 8.649061 6.871380 48 H 7.039594 7.512512 8.569102 6.966287 6.133634 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636041 6.810995 0.000000 19 C 1.384513 2.782516 7.994661 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731634 4.287563 6.816610 4.489381 4.968124 22 C 6.652307 7.287904 1.372823 8.004553 8.553540 23 C 2.367712 2.385564 8.641799 1.386632 1.385719 24 C 7.909677 7.790306 1.469619 9.260194 9.158666 25 C 4.868461 4.321530 7.245372 5.534892 5.046620 26 C 9.121541 9.147845 2.509727 10.486507 10.512992 27 C 8.108477 7.569859 2.479904 9.408982 8.940788 28 C 10.316313 10.141115 3.778347 11.673623 11.519064 29 C 9.428764 8.737521 3.759335 10.712041 10.097849 30 C 10.459643 9.962879 4.270504 11.781715 11.336333 31 C 11.804682 11.180043 5.699206 13.112167 12.543587 32 H 2.737064 3.848247 4.306415 3.965321 4.814157 33 H 4.134940 4.488028 3.615726 5.466169 5.743751 34 H 2.891695 4.127453 4.771039 4.169370 5.121765 35 H 4.557353 3.838213 4.084240 5.576606 4.990210 36 H 3.362634 2.994978 5.340599 4.143314 3.838146 37 H 4.538615 4.624575 4.295122 5.499222 5.569498 38 H 4.017311 2.902304 4.920625 5.072543 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646618 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659553 4.779527 7.089165 4.344972 5.339386 43 H 7.570612 8.327179 2.219003 8.912167 9.579555 44 H 5.755361 4.870752 7.951383 6.316570 5.500910 45 H 9.244949 9.539871 2.743335 10.612686 10.879393 46 H 7.344917 6.609467 2.665950 8.600225 7.968642 47 H 11.248126 11.171503 4.654609 12.614363 12.548308 48 H 9.768567 8.819907 4.627224 10.996804 10.146677 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034224 8.842612 0.000000 24 C 7.809737 2.537811 9.794821 0.000000 25 C 2.087964 7.656298 5.589229 7.938326 0.000000 26 C 8.860965 3.027166 11.096149 1.402481 9.063296 27 C 7.964135 3.773349 9.752116 1.402074 7.737670 28 C 9.897138 4.409801 12.199400 2.423938 9.886067 29 C 9.100046 4.955236 10.985580 2.424430 8.681670 30 C 10.010073 5.216332 12.154653 2.801099 9.716528 31 C 11.236070 6.621420 13.424520 4.229821 10.792446 32 H 4.930144 4.212457 4.835367 5.685516 6.023396 33 H 3.204902 3.814909 6.126657 4.638923 3.869540 34 H 2.645420 4.587727 5.111642 6.034158 4.133730 35 H 6.388398 4.860802 5.730791 4.884358 6.510191 36 H 6.128445 5.779450 4.318539 6.387752 6.558244 37 H 6.990522 4.636655 5.932657 5.352281 7.578217 38 H 3.678120 5.655569 5.122435 5.609562 3.143105 39 H 4.679342 7.269675 3.373134 7.411559 4.271901 40 H 4.997372 8.505793 2.161841 9.976017 6.280268 41 H 5.756673 9.426397 2.144062 9.831601 5.516559 42 H 1.081221 6.931536 5.128268 8.198103 3.147717 43 H 7.601016 1.080641 9.813834 2.947278 8.460995 44 H 3.133524 8.476923 6.176842 8.503670 1.081383 45 H 9.019579 2.730979 11.340585 2.164019 9.448798 46 H 7.351657 4.035933 8.845512 2.145650 7.018292 47 H 10.754786 5.070999 13.190502 3.407457 10.804000 48 H 9.421854 5.897055 11.138237 3.408126 8.776162 26 27 28 29 30 26 C 0.000000 27 C 2.413789 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411092 2.410781 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805449 6.136434 8.072410 7.514966 8.387778 33 H 5.721149 4.944122 6.821095 6.181693 7.024277 34 H 7.062265 6.491994 8.281279 7.799296 8.611902 35 H 6.220024 4.672138 7.159051 5.857780 7.008495 36 H 7.680645 6.352853 8.737933 7.591654 8.703945 37 H 6.509305 5.543367 7.605432 6.793249 7.734027 38 H 6.934334 5.261352 7.787773 6.336926 7.532027 39 H 8.798645 7.011770 9.683945 8.086936 9.371941 40 H 11.143495 10.233272 12.379580 11.563758 12.577486 41 H 11.211146 9.483302 12.144323 10.562400 11.853841 42 H 9.180958 8.513894 10.297781 9.705953 10.541570 43 H 2.920387 4.319164 4.255578 5.319331 5.297536 44 H 9.627792 8.152871 10.338839 8.975274 10.043330 45 H 1.085031 3.403478 2.130730 3.873244 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872710 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787854 0.000000 33 H 8.341278 3.261742 0.000000 34 H 9.973334 2.603374 1.780094 0.000000 35 H 8.249937 3.058834 4.249789 4.735870 0.000000 36 H 9.982322 2.499368 4.712255 4.526214 1.776515 37 H 9.042539 2.476768 4.853557 4.871827 1.774490 38 H 8.699040 4.031752 2.587882 3.459652 3.476235 39 H 10.520365 4.305856 4.524072 4.585745 3.527395 40 H 13.934690 4.492633 6.144181 4.649092 6.449384 41 H 12.998065 5.792896 6.597537 6.122850 5.550084 42 H 11.813995 4.889321 3.590343 2.545344 6.820991 43 H 6.631970 5.145995 4.654061 5.368066 5.917942 44 H 11.022217 6.955343 4.763076 5.185873 7.106263 45 H 4.580464 6.837735 5.915745 7.074749 6.688111 46 H 4.597402 5.567261 4.465363 5.991446 3.810008 47 H 2.673269 8.950974 7.705416 9.117842 8.180177 48 H 2.674341 8.044109 6.678882 8.328807 6.072732 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977415 4.811926 0.000000 39 H 3.143788 4.689564 2.417421 0.000000 40 H 4.950470 6.148079 6.050197 4.949953 0.000000 41 H 4.505073 6.273571 4.772282 2.500857 4.298287 42 H 6.392292 7.163627 4.507820 5.346338 4.632122 43 H 6.816164 5.599036 6.648993 8.330264 9.345328 44 H 7.241571 8.324760 3.667314 4.655998 7.096519 45 H 7.994167 6.725681 7.455449 9.302797 11.180646 46 H 5.518024 4.926260 4.358729 5.995172 9.476956 47 H 9.725437 8.521566 8.815316 10.740905 13.282386 48 H 7.835209 7.203390 6.429855 8.063297 11.906419 41 42 43 44 45 41 H 0.000000 42 H 6.217347 0.000000 43 H 10.471580 7.594980 0.000000 44 H 5.780945 4.164694 9.283721 0.000000 45 H 11.649252 9.216833 2.258572 10.095903 0.000000 46 H 8.464592 7.965388 4.788839 7.408502 4.295499 47 H 13.195295 11.108162 4.705751 11.263815 2.454266 48 H 10.506701 10.117195 6.341159 8.950793 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758236 0.0626005 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7324627388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2634. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3128 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3080 375. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000002429 -0.000001537 2 9 0.000000227 -0.000001728 -0.000000512 3 9 -0.000000372 0.000000954 0.000000169 4 8 -0.000000272 0.000001235 0.000000499 5 7 0.000000399 -0.000000908 0.000002084 6 7 0.000000222 -0.000000315 -0.000000989 7 7 -0.000000473 0.000000226 0.000003372 8 7 -0.000000100 -0.000000598 0.000003697 9 7 -0.000000337 0.000001851 -0.000000513 10 6 -0.000000155 0.000000050 0.000000249 11 6 0.000000131 -0.000000316 -0.000001347 12 6 0.000000005 -0.000000966 0.000000975 13 6 -0.000000108 0.000000251 0.000000174 14 6 -0.000000095 0.000000861 -0.000002006 15 6 0.000000080 -0.000000636 -0.000001256 16 6 0.000000551 -0.000000553 0.000000203 17 6 -0.000000162 0.000001477 0.000000459 18 6 0.000000537 -0.000000823 -0.000001018 19 6 -0.000000122 -0.000000457 -0.000000062 20 6 -0.000000192 0.000001760 0.000000282 21 6 0.000000328 -0.000001483 0.000002811 22 6 0.000000375 -0.000001939 -0.000001809 23 6 -0.000000152 0.000000741 0.000000353 24 6 -0.000000097 -0.000000357 -0.000001218 25 6 -0.000000215 0.000000248 0.000003870 26 6 -0.000000022 -0.000000902 -0.000001407 27 6 -0.000000035 0.000000823 -0.000000468 28 6 0.000000111 -0.000000389 -0.000001166 29 6 -0.000000375 0.000001413 -0.000000514 30 6 -0.000000178 0.000000843 -0.000000877 31 6 -0.000000087 0.000001430 -0.000000598 32 1 0.000000279 -0.000001085 -0.000001466 33 1 0.000000142 -0.000001089 0.000001038 34 1 0.000000315 -0.000001848 0.000000812 35 1 -0.000000178 0.000001510 -0.000001832 36 1 -0.000000127 0.000001120 -0.000002062 37 1 0.000000087 0.000000489 -0.000003048 38 1 -0.000000234 0.000001021 0.000001355 39 1 -0.000000468 0.000002157 0.000000583 40 1 0.000000234 -0.000001141 -0.000000172 41 1 -0.000000504 0.000002598 0.000000664 42 1 0.000000213 -0.000002292 0.000002906 43 1 0.000000529 -0.000002786 -0.000001692 44 1 -0.000000429 0.000000930 0.000004633 45 1 0.000000453 -0.000001856 -0.000001536 46 1 -0.000000174 0.000001402 -0.000000560 47 1 0.000000263 -0.000000878 -0.000001275 48 1 -0.000000404 0.000002386 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004633 RMS 0.000001258 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 0.000000075 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 1.46D-11 DEPred=-1.37D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-6.93251491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34438 0.65562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 0.00000 -0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62036 0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R47 2.64965 0.00000 -0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 0.00000 -0.00000 1.92523 A15 1.94056 0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 0.00000 -0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 0.00000 0.00000 -0.00000 0.00000 1.87786 A24 1.89467 0.00000 -0.00000 0.00000 0.00000 1.89467 A25 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A26 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 -0.00000 0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 -0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 -0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 -0.00000 0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 0.00000 0.00000 -0.00000 0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04261 -0.00000 -0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 -0.00000 -0.00000 0.00000 0.00000 2.15818 A42 2.13382 0.00000 -0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 -0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 -0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 -0.00000 0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 -0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 -0.00000 0.00000 -0.00000 0.00000 2.06712 A52 2.12195 -0.00000 -0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 0.00000 -0.00000 0.00000 0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 -0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 0.00000 -0.00000 0.00000 1.92226 A58 2.10757 -0.00000 -0.00000 0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 -0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 -0.00000 -0.00000 0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 -0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A68 2.15755 -0.00000 -0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 0.00000 2.10086 A71 2.07294 -0.00000 -0.00000 0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 -0.00000 0.00000 2.10944 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.870797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709274 2.571366 2 9 0 -3.564334 -1.101375 1.742725 3 9 0 -7.000656 -1.092416 -1.427740 4 8 0 -0.861640 0.273327 -1.259788 5 7 0 -2.120094 2.033936 0.719860 6 7 0 1.546553 -1.026234 0.237135 7 7 0 -1.816554 2.732714 -0.393798 8 7 0 -3.499016 3.732984 0.722356 9 7 0 8.638069 0.955705 -1.671396 10 6 0 -1.551097 -0.214866 -0.139026 11 6 0 -0.886724 -1.567968 0.262914 12 6 0 -1.421551 0.801591 1.018291 13 6 0 -3.028170 -0.455074 -0.473507 14 6 0 -0.802804 -2.519056 -0.932058 15 6 0 0.476093 -1.389259 0.874512 16 6 0 -3.962145 -0.883083 0.470041 17 6 0 -3.505825 -0.255422 -1.770191 18 6 0 2.646858 -0.972234 1.061828 19 6 0 -5.298109 -1.104221 0.181644 20 6 0 -4.838133 -0.464455 -2.111029 21 6 0 -3.125338 2.640825 1.368296 22 6 0 2.399014 -1.310568 2.369017 23 6 0 -5.713732 -0.885734 -1.123067 24 6 0 3.941206 -0.567678 0.495453 25 6 0 -2.673258 3.739745 -0.348560 26 6 0 5.121321 -0.598922 1.252622 27 6 0 4.005406 -0.136996 -0.837290 28 6 0 6.329459 -0.207894 0.701068 29 6 0 5.208888 0.255672 -1.400052 30 6 0 6.380261 0.223339 -0.632139 31 6 0 7.625028 0.627063 -1.205556 32 1 0 -1.531942 -2.012257 1.027369 33 1 0 -0.362454 1.029545 1.164168 34 1 0 -1.834802 0.404888 1.945660 35 1 0 -0.143714 -2.105460 -1.696709 36 1 0 -1.792612 -2.678750 -1.367347 37 1 0 -0.405889 -3.486463 -0.613700 38 1 0 -1.052405 1.228923 -1.322062 39 1 0 -2.797166 0.066028 -2.525144 40 1 0 -5.986652 -1.434899 0.949972 41 1 0 -5.197083 -0.306519 -3.121712 42 1 0 -3.540222 2.262360 2.292241 43 1 0 3.081814 -1.342837 3.205992 44 1 0 -2.693195 4.502176 -1.115170 45 1 0 5.103100 -0.938036 2.283138 46 1 0 3.093005 -0.114394 -1.422594 47 1 0 7.237091 -0.236670 1.294412 48 1 0 5.248625 0.589007 -2.431671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603974 4.267253 6.291342 0.000000 5 N 5.065633 3.600313 6.181113 2.932995 0.000000 6 N 2.560129 5.328566 8.708099 3.119140 4.800205 7 N 5.924180 4.724373 6.524996 2.776759 1.349319 8 N 7.146098 4.941300 6.337893 4.780573 2.188195 9 N 9.347200 12.836917 15.774153 9.533075 11.073336 10 C 3.855036 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361181 2.389480 3.834542 12 C 3.663283 2.955943 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417159 2.905839 14 C 3.915611 4.097601 6.379214 2.812165 5.019345 15 C 1.747907 4.142671 7.828810 3.018105 4.299112 16 C 5.222583 1.351158 3.588585 3.733996 3.458983 17 C 6.249031 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249736 9.964283 4.387583 5.646046 19 C 6.528531 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946991 3.786419 6.064074 4.199548 1.341379 22 C 1.711330 5.999793 10.139860 5.129212 5.858990 23 C 7.487972 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627165 11.121976 5.182228 6.599857 25 C 7.065182 5.348264 6.575773 4.016012 2.087414 26 C 4.701655 8.713969 12.424581 6.547430 7.723591 27 C 4.970653 8.055275 11.063221 4.902551 6.682770 28 C 6.075740 9.988518 13.527978 7.469165 8.741917 29 C 6.288124 9.417433 12.283773 6.072174 7.833915 30 C 6.762371 10.309695 13.468969 7.269220 8.795578 31 C 8.187134 11.699644 14.728090 8.494210 10.032644 32 H 2.769452 2.339243 6.064694 3.302164 4.100263 33 H 3.272996 3.889419 7.435485 2.587782 2.072561 34 H 3.395222 2.302453 6.348842 3.352500 2.058586 35 H 4.378016 4.953638 6.936588 2.522884 5.184639 36 H 4.785771 3.911478 5.444614 3.097263 5.164600 37 H 3.825243 4.606209 7.062937 3.842026 5.932258 38 H 5.199047 4.597063 6.386038 0.976439 2.440790 39 H 6.456633 4.490666 4.496179 2.321715 3.855016 40 H 6.931662 2.570471 2.607492 5.836679 5.199619 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850909 3.408411 6.088300 4.873189 2.131038 43 H 2.446998 6.809606 11.099116 6.173006 6.681564 44 H 8.000528 6.350293 7.067630 4.610713 3.128576 45 H 4.433103 8.685800 12.660780 7.042574 7.965613 46 H 4.898828 7.437307 10.140935 3.976940 6.031736 47 H 6.776344 10.845252 14.520877 8.507261 9.645863 48 H 7.111679 9.897030 12.404836 6.229631 8.143586 6 7 8 9 10 6 N 0.000000 7 N 5.083135 0.000000 8 N 6.952940 2.253224 0.000000 9 N 7.606587 10.681253 12.678808 0.000000 10 C 3.224168 2.970456 4.485743 10.370029 0.000000 11 C 2.492986 4.448789 5.927499 10.041522 1.560074 12 C 3.572226 2.424718 3.605066 10.414131 1.545752 13 C 4.664690 3.411211 4.380824 11.812128 1.533402 14 C 3.019108 5.375733 7.006758 10.087153 2.549144 15 C 1.297660 4.884210 6.485524 8.865571 2.552638 16 C 5.515478 4.292292 4.646098 12.912486 2.575000 17 C 5.490905 3.698250 4.703214 12.204538 2.546233 18 C 1.376119 5.980597 7.747651 6.861637 4.431533 19 C 6.845332 5.212910 5.189187 14.208945 3.864438 20 C 6.825958 4.722364 5.238302 13.557956 3.841314 21 C 6.045942 2.196891 1.322757 12.266096 3.592383 22 C 2.313537 6.461601 7.933201 7.770891 4.805645 23 C 7.387938 5.367774 5.444549 14.479839 4.329657 24 C 2.451807 6.695906 8.596748 5.392259 5.540075 25 C 6.392527 1.322913 1.352326 11.723775 4.116078 26 C 3.740691 7.870489 9.662132 4.830556 6.826811 27 C 2.826852 6.505931 8.586361 4.832318 5.600747 28 C 4.874536 8.729458 10.589141 3.508879 7.925211 29 C 4.211456 7.516989 9.613736 3.510407 6.892677 30 C 5.067721 8.575637 10.571300 2.591161 7.958745 31 C 6.462399 9.707533 11.709311 1.162439 9.276185 32 H 3.327738 4.961398 6.080313 10.932577 2.142769 33 H 2.954645 2.728085 4.164349 9.436911 2.158644 34 H 4.049782 3.300329 3.916926 11.093580 2.193285 35 H 2.785945 5.282415 7.155233 9.300059 2.825146 36 H 4.056501 5.498392 6.956221 11.049924 2.763662 37 H 3.254025 6.380948 7.966988 10.131375 3.498595 38 H 3.777753 1.925354 4.054119 9.700617 1.932044 39 H 5.262236 3.551824 4.948275 11.501522 2.706502 40 H 7.577884 6.046853 5.739961 15.048888 4.727424 41 H 7.568122 5.301550 5.829054 13.968108 4.711478 42 H 6.396374 3.225999 2.151504 12.873560 4.000541 43 H 3.357286 7.318648 8.674084 7.742363 5.824545 44 H 7.097007 2.102349 2.148838 11.886311 4.950528 45 H 4.104013 8.277802 9.912158 5.632105 7.118159 46 H 2.444927 5.767861 7.928296 5.652853 4.819267 47 H 5.841529 9.676559 11.460777 3.490059 8.904352 48 H 4.841164 7.659319 9.815993 3.492967 7.220711 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485283 17 C 3.565947 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438503 5.901750 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842505 5.822605 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603646 6.108204 5.427310 22 C 3.911266 4.569726 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935946 5.559444 7.037312 5.324593 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165645 6.695186 8.331531 6.599621 4.727128 27 C 5.214505 5.811712 7.050156 5.366757 4.117582 28 C 7.356295 7.822906 9.434296 7.673184 5.973910 29 C 6.576291 7.078781 8.319421 6.637664 5.502616 30 C 7.537836 7.995409 9.434192 7.694615 6.303147 31 C 8.912042 9.317541 10.733012 9.000068 7.713593 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632913 4.938598 40 H 5.147720 5.083965 3.426217 5.620473 6.463347 41 H 5.623712 5.711582 3.426257 5.385127 7.023322 42 H 5.082385 2.871508 3.911012 6.383691 5.610264 43 H 4.945876 5.446550 7.187402 5.796310 3.496818 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352646 6.870023 8.599412 6.907736 4.857676 46 H 4.559831 5.213269 6.203677 4.604384 3.708127 47 H 8.296549 8.725040 10.418677 8.649068 6.871381 48 H 7.039591 7.512568 8.569122 6.966253 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731626 4.287553 6.816624 4.489370 4.968111 22 C 6.652307 7.287901 1.372822 8.004554 8.553539 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909682 7.790309 1.469619 9.260199 9.158668 25 C 4.868457 4.321523 7.245383 5.534886 5.046611 26 C 9.121542 9.147843 2.509727 10.486507 10.512990 27 C 8.108491 7.569870 2.479904 9.408993 8.940796 28 C 10.316315 10.141114 3.778347 11.673626 11.519064 29 C 9.428778 8.737531 3.759335 10.712052 10.097857 30 C 10.459652 9.962885 4.270505 11.781722 11.336337 31 C 11.804692 11.180049 5.699207 13.112176 12.543592 32 H 2.737067 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615737 5.466169 5.743749 34 H 2.891696 4.127454 4.771048 4.169372 5.121766 35 H 4.557348 3.838207 4.084241 5.576601 4.990203 36 H 3.362631 2.994979 5.340598 4.143311 3.838146 37 H 4.538616 4.624576 4.295115 5.499224 5.569499 38 H 4.017311 2.902304 4.920627 5.072543 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659542 4.779515 7.089180 4.344958 5.339371 43 H 7.570611 8.327176 2.219003 8.912167 9.579553 44 H 5.755358 4.870745 7.951393 6.316565 5.500902 45 H 9.244945 9.539865 2.743335 10.612683 10.879389 46 H 7.344936 6.609484 2.665950 8.600240 7.968654 47 H 11.248126 11.171499 4.654609 12.614363 12.548305 48 H 9.768586 8.819922 4.627223 10.996819 10.146688 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034212 8.842612 0.000000 24 C 7.809762 2.537811 9.794824 0.000000 25 C 2.087964 7.656293 5.589222 7.938349 0.000000 26 C 8.860966 3.027166 11.096149 1.402481 9.063292 27 C 7.964195 3.773350 9.752124 1.402074 7.737734 28 C 9.897150 4.409801 12.199401 2.423938 9.886075 29 C 9.100111 4.955238 10.985589 2.424430 8.681741 30 C 10.010114 5.216333 12.154658 2.801100 9.716570 31 C 11.236117 6.621421 13.424525 4.229821 10.792494 32 H 4.930143 4.212457 4.835370 5.685515 6.023396 33 H 3.204905 3.814905 6.126656 4.638943 3.869540 34 H 2.645420 4.587725 5.111643 6.034174 4.133731 35 H 6.388392 4.860808 5.730785 4.884354 6.510186 36 H 6.128440 5.779452 4.318537 6.387747 6.558242 37 H 6.990520 4.636658 5.932659 5.352266 7.578215 38 H 3.678117 5.655561 5.122435 5.609571 3.143103 39 H 4.679332 7.269671 3.373134 7.411561 4.271893 40 H 4.997363 8.505794 2.161842 9.976022 6.280263 41 H 5.756659 9.426394 2.144062 9.831602 5.516549 42 H 1.081221 6.931539 5.128253 8.198129 3.147717 43 H 7.601014 1.080641 9.813833 2.947278 8.460989 44 H 3.133524 8.476918 6.176834 8.503693 1.081383 45 H 9.019555 2.730977 11.340583 2.164020 9.448768 46 H 7.351740 4.035936 8.845524 2.145650 7.018385 47 H 10.754784 5.070999 13.190501 3.407457 10.803992 48 H 9.421940 5.897057 11.138248 3.408126 8.776259 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387777 33 H 5.721147 4.944174 6.821101 6.181744 7.024307 34 H 7.062264 6.492032 8.281284 7.799335 8.611926 35 H 6.220033 4.672114 7.159055 5.857756 7.008485 36 H 7.680650 6.352833 8.737935 7.591634 8.703936 37 H 6.509309 5.543325 7.605428 6.793206 7.734003 38 H 6.934328 5.261387 7.787773 6.336962 7.532046 39 H 8.798642 7.011780 9.683943 8.086946 9.371946 40 H 11.143496 10.233283 12.379583 11.563769 12.577494 41 H 11.211144 9.483307 12.144321 10.562405 11.853843 42 H 9.180962 8.513952 10.297795 9.706016 10.541612 43 H 2.920386 4.319167 4.255578 5.319334 5.297538 44 H 9.627787 8.152937 10.338847 8.975348 10.043374 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341311 3.261744 0.000000 34 H 9.973360 2.603377 1.780094 0.000000 35 H 8.249926 3.058834 4.249791 4.735872 0.000000 36 H 9.982311 2.499366 4.712258 4.526215 1.776515 37 H 9.042512 2.476770 4.853559 4.871830 1.774490 38 H 8.699061 4.031752 2.587880 3.459652 3.476232 39 H 10.520371 4.305858 4.524070 4.585746 3.527388 40 H 13.934699 4.492636 6.144181 4.649093 6.449379 41 H 12.998067 5.792899 6.597535 6.122850 5.550077 42 H 11.814043 4.889319 3.590347 2.545345 6.820986 43 H 6.631973 5.145994 4.654055 5.368062 5.917948 44 H 11.022268 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837739 5.915721 7.074731 6.688133 46 H 4.597401 5.567256 4.465438 5.991500 3.809965 47 H 2.673269 8.950975 7.705411 9.117838 8.180188 48 H 2.674341 8.044104 6.678948 8.328858 6.072697 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143792 4.689565 2.417420 0.000000 40 H 4.950465 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273572 4.772282 2.500857 4.298288 42 H 6.392285 7.163624 4.507817 5.346327 4.632109 43 H 6.816166 5.599040 6.648984 8.330260 9.345329 44 H 7.241570 8.324758 3.667313 4.655990 7.096515 45 H 7.994183 6.725705 7.455429 9.302791 11.180644 46 H 5.517991 4.926197 4.358788 5.995188 9.476971 47 H 9.725444 8.521572 8.815308 10.740901 13.282386 48 H 7.835180 7.203333 6.429907 8.063311 11.906433 41 42 43 44 45 41 H 0.000000 42 H 6.217332 0.000000 43 H 10.471577 7.594982 0.000000 44 H 5.780935 4.164694 9.283714 0.000000 45 H 11.649248 9.216812 2.258566 10.095871 0.000000 46 H 8.464601 7.965467 4.788842 7.408599 4.295500 47 H 13.195291 11.108164 4.705749 11.263806 2.454264 48 H 10.506709 10.117277 6.341162 8.950897 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321103034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2134 1089. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3182 623. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000501 -0.000002319 -0.000001558 2 9 0.000000332 -0.000001741 -0.000000358 3 9 -0.000000211 0.000000981 0.000000239 4 8 -0.000000225 0.000001132 0.000000480 5 7 0.000000119 -0.000000749 0.000002186 6 7 0.000000098 -0.000000176 -0.000001069 7 7 -0.000000266 0.000000239 0.000002924 8 7 -0.000000057 -0.000000738 0.000003967 9 7 -0.000000292 0.000001874 -0.000000494 10 6 -0.000000025 0.000000055 0.000000131 11 6 0.000000105 -0.000000295 -0.000001186 12 6 0.000000103 -0.000000971 0.000001032 13 6 -0.000000065 0.000000272 0.000000205 14 6 -0.000000062 0.000000793 -0.000002052 15 6 0.000000224 -0.000000782 -0.000001297 16 6 0.000000152 -0.000000609 -0.000000036 17 6 -0.000000297 0.000001440 0.000000407 18 6 0.000000214 -0.000000856 -0.000001213 19 6 0.000000061 -0.000000403 -0.000000056 20 6 -0.000000319 0.000001694 0.000000455 21 6 0.000000143 -0.000001436 0.000002995 22 6 0.000000449 -0.000002063 -0.000001564 23 6 -0.000000125 0.000000765 0.000000227 24 6 0.000000073 -0.000000314 -0.000001088 25 6 -0.000000167 0.000000158 0.000003925 26 6 0.000000253 -0.000000931 -0.000001329 27 6 -0.000000121 0.000000911 -0.000000699 28 6 0.000000130 -0.000000373 -0.000001227 29 6 -0.000000204 0.000001474 -0.000000519 30 6 -0.000000087 0.000000821 -0.000000759 31 6 -0.000000323 0.000001358 -0.000000564 32 1 0.000000247 -0.000001020 -0.000001490 33 1 0.000000151 -0.000001094 0.000001067 34 1 0.000000300 -0.000001863 0.000000771 35 1 -0.000000183 0.000001520 -0.000001814 36 1 -0.000000123 0.000001142 -0.000002056 37 1 0.000000050 0.000000517 -0.000003015 38 1 -0.000000262 0.000001114 0.000001359 39 1 -0.000000424 0.000002152 0.000000603 40 1 0.000000218 -0.000001128 -0.000000223 41 1 -0.000000499 0.000002592 0.000000671 42 1 0.000000261 -0.000002259 0.000002767 43 1 0.000000579 -0.000002796 -0.000001649 44 1 -0.000000381 0.000000875 0.000004621 45 1 0.000000413 -0.000001879 -0.000001606 46 1 -0.000000232 0.000001404 -0.000000531 47 1 0.000000204 -0.000000893 -0.000001337 48 1 -0.000000432 0.000002406 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004621 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000017 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= 2.46D-11 DEPred=-2.87D-11 R=-8.55D-01 Trust test=-8.55D-01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.56555160D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00287 D121 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 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 0.000014 0.000004 NO Predicted change in Energy=-1.227611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709282 2.571366 2 9 0 -3.564333 -1.101369 1.742728 3 9 0 -7.000659 -1.092416 -1.427733 4 8 0 -0.861640 0.273319 -1.259793 5 7 0 -2.120088 2.033937 0.719852 6 7 0 1.546551 -1.026235 0.237137 7 7 0 -1.816548 2.732710 -0.393809 8 7 0 -3.499003 3.732991 0.722347 9 7 0 8.638062 0.955724 -1.671390 10 6 0 -1.551097 -0.214869 -0.139028 11 6 0 -0.886726 -1.567971 0.262916 12 6 0 -1.421548 0.801591 1.018286 13 6 0 -3.028171 -0.455076 -0.473507 14 6 0 -0.802807 -2.519063 -0.932054 15 6 0 0.476092 -1.389262 0.874514 16 6 0 -3.962145 -0.883081 0.470044 17 6 0 -3.505827 -0.255428 -1.770190 18 6 0 2.646857 -0.972237 1.061829 19 6 0 -5.298110 -1.104218 0.181649 20 6 0 -4.838136 -0.464460 -2.111027 21 6 0 -3.125327 2.640832 1.368288 22 6 0 2.399014 -1.310576 2.369017 23 6 0 -5.713734 -0.885735 -1.123062 24 6 0 3.941203 -0.567678 0.495454 25 6 0 -2.673248 3.739744 -0.348572 26 6 0 5.121322 -0.598941 1.252617 27 6 0 4.005399 -0.136972 -0.837281 28 6 0 6.329459 -0.207908 0.701064 29 6 0 5.208880 0.255701 -1.400041 30 6 0 6.380256 0.223349 -0.632135 31 6 0 7.625022 0.627078 -1.205551 32 1 0 -1.531944 -2.012256 1.027373 33 1 0 -0.362450 1.029543 1.164161 34 1 0 -1.834799 0.404891 1.945656 35 1 0 -0.143716 -2.105471 -1.696705 36 1 0 -1.792615 -2.678756 -1.367343 37 1 0 -0.405895 -3.486470 -0.613692 38 1 0 -1.052403 1.228915 -1.322070 39 1 0 -2.797168 0.066019 -2.525146 40 1 0 -5.986652 -1.434892 0.949979 41 1 0 -5.197086 -0.306526 -3.121710 42 1 0 -3.540210 2.262372 2.292237 43 1 0 3.081814 -1.342845 3.205992 44 1 0 -2.693183 4.502173 -1.115184 45 1 0 5.103104 -0.938075 2.283126 46 1 0 3.092995 -0.114356 -1.422581 47 1 0 7.237094 -0.236699 1.294403 48 1 0 5.248613 0.589054 -2.431655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432253 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603978 4.267253 6.291342 0.000000 5 N 5.065639 3.600314 6.181114 2.932995 0.000000 6 N 2.560129 5.328563 8.708098 3.119138 4.800199 7 N 5.924186 4.724373 6.524997 2.776758 1.349319 8 N 7.146104 4.941303 6.337901 4.780574 2.188195 9 N 9.347199 12.836910 15.774151 9.533070 11.073318 10 C 3.855039 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663288 2.955943 6.379400 2.404623 1.447652 13 C 5.009704 2.369991 4.134902 2.417160 2.905840 14 C 3.915608 4.097601 6.379215 2.812165 5.019345 15 C 1.747907 4.142669 7.828809 3.018106 4.299112 16 C 5.222584 1.351158 3.588585 3.733996 3.458984 17 C 6.249032 3.613811 3.609941 2.744413 3.655376 18 C 2.535926 6.249734 9.964282 4.387583 5.646042 19 C 6.528530 2.333015 2.342845 4.863911 4.498611 20 C 7.393884 4.108485 2.353237 4.132969 4.652273 21 C 5.946997 3.786422 6.064080 4.199549 1.341379 22 C 1.711330 5.999792 10.139859 5.129215 5.858992 23 C 7.487972 3.588757 1.338551 4.990482 4.983483 24 C 3.976784 7.627161 11.121975 5.182226 6.599849 25 C 7.065187 5.348265 6.575777 4.016012 2.087414 26 C 4.701655 8.713968 12.424581 6.547432 7.723593 27 C 4.970653 8.055268 11.063219 4.902542 6.682746 28 C 6.075740 9.988516 13.527977 7.469166 8.741914 29 C 6.288124 9.417425 12.283771 6.072165 7.833891 30 C 6.762370 10.309689 13.468968 7.269216 8.795564 31 C 8.187134 11.699638 14.728088 8.494205 10.032627 32 H 2.769452 2.339241 6.064692 3.302164 4.100263 33 H 3.273002 3.889418 7.435485 2.587783 2.072561 34 H 3.395228 2.302452 6.348842 3.352500 2.058586 35 H 4.378013 4.953639 6.936591 2.522885 5.184640 36 H 4.785769 3.911479 5.444615 3.097261 5.164600 37 H 3.825238 4.606208 7.062936 3.842026 5.932258 38 H 5.199052 4.597063 6.386038 0.976439 2.440790 39 H 6.456635 4.490666 4.496179 2.321715 3.855016 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349400 5.192342 2.596162 4.753845 5.450072 42 H 5.850914 3.408415 6.088307 4.873191 2.131038 43 H 2.446998 6.809605 11.099116 6.173010 6.681566 44 H 8.000534 6.350295 7.067634 4.610712 3.128576 45 H 4.433103 8.685802 12.660781 7.042579 7.965625 46 H 4.898827 7.437297 10.140931 3.976924 6.031701 47 H 6.776344 10.845251 14.520878 8.507263 9.645867 48 H 7.111679 9.897021 12.404832 6.229618 8.143552 6 7 8 9 10 6 N 0.000000 7 N 5.083129 0.000000 8 N 6.952933 2.253224 0.000000 9 N 7.606587 10.681234 12.678783 0.000000 10 C 3.224165 2.970455 4.485744 10.370024 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572220 2.424718 3.605066 10.414119 1.545752 13 C 4.664688 3.411211 4.380828 11.812124 1.533402 14 C 3.019110 5.375732 7.006760 10.087159 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515476 4.292292 4.646103 12.912481 2.575000 17 C 5.490905 3.698250 4.703219 12.204536 2.546234 18 C 1.376119 5.980593 7.747645 6.861637 4.431532 19 C 6.845330 5.212911 5.189193 14.208941 3.864438 20 C 6.825957 4.722364 5.238308 13.557954 3.841315 21 C 6.045935 2.196891 1.322757 12.266074 3.592385 22 C 2.313537 6.461604 7.933201 7.770890 4.805646 23 C 7.387937 5.367775 5.444556 14.479837 4.329657 24 C 2.451807 6.695898 8.596737 5.392259 5.540072 25 C 6.392520 1.322913 1.352326 11.723751 4.116078 26 C 3.740690 7.870493 9.662133 4.830555 6.826812 27 C 2.826852 6.505906 8.586332 4.832318 5.600739 28 C 4.874535 8.729457 10.589136 3.508878 7.925211 29 C 4.211456 7.516962 9.613704 3.510406 6.892669 30 C 5.067721 8.575622 10.571280 2.591161 7.958740 31 C 6.462399 9.707516 11.709288 1.162439 9.276180 32 H 3.327739 4.961397 6.080314 10.932578 2.142768 33 H 2.954638 2.728085 4.164348 9.436897 2.158644 34 H 4.049777 3.300329 3.916926 11.093569 2.193285 35 H 2.785947 5.282414 7.155235 9.300064 2.825147 36 H 4.056503 5.498391 6.956224 11.049929 2.763662 37 H 3.254030 6.380948 7.966990 10.131386 3.498595 38 H 3.777750 1.925353 4.054119 9.700607 1.932044 39 H 5.262235 3.551824 4.948279 11.501520 2.706502 40 H 7.577882 6.046854 5.739967 15.048884 4.727424 41 H 7.568122 5.301551 5.829061 13.968107 4.711478 42 H 6.396367 3.225999 2.151504 12.873538 4.000543 43 H 3.357286 7.318652 8.674085 7.742362 5.824547 44 H 7.097001 2.102349 2.148838 11.886286 4.950528 45 H 4.104012 8.277816 9.912171 5.632104 7.118163 46 H 2.444928 5.767822 7.928255 5.652853 4.819253 47 H 5.841529 9.676564 11.460779 3.490059 8.904353 48 H 4.841164 7.659281 9.815949 3.492967 7.220699 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485282 17 C 3.565947 3.638284 1.396210 3.623925 4.912811 18 C 3.671426 4.438499 5.901749 4.274157 2.218382 19 C 4.436437 4.399977 2.450150 4.842506 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893588 2.531437 3.603650 6.108206 5.427309 22 C 3.911266 4.569728 6.185964 4.754910 2.436670 23 C 5.068174 5.084811 2.796362 5.178942 6.523633 24 C 4.935946 5.559438 7.037310 5.324595 3.581296 25 C 5.633597 3.473874 4.211662 6.558328 6.141741 26 C 6.165644 6.695188 8.331532 6.599618 4.727127 27 C 5.214506 5.811694 7.050150 5.366767 4.117582 28 C 7.356295 7.822904 9.434296 7.673183 5.973909 29 C 6.576292 7.078762 8.319415 6.637674 5.502617 30 C 7.537836 7.995398 9.434188 7.694620 6.303147 31 C 8.912042 9.317529 10.733008 9.000073 7.713592 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576367 34 H 2.760913 1.090029 2.831259 4.230334 3.115533 35 H 2.163581 4.177923 3.541199 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699188 4.010652 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776473 3.743812 39 H 3.754064 3.871603 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620473 6.463346 41 H 5.623712 5.711583 3.426258 5.385127 7.023323 42 H 5.082386 2.871508 3.911016 6.383693 5.610263 43 H 4.945876 5.446552 7.187403 5.796308 3.496818 44 H 6.481442 4.456799 5.009819 7.273569 6.979413 45 H 6.352644 6.870032 8.599415 6.907727 4.857675 46 H 4.559833 5.213242 6.203668 4.604401 3.708128 47 H 8.296548 8.725043 10.418678 8.649064 6.871380 48 H 7.039592 7.512544 8.569113 6.966268 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810996 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731630 4.287557 6.816619 4.489376 4.968117 22 C 6.652307 7.287902 1.372822 8.004553 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909680 7.790308 1.469619 9.260197 9.158667 25 C 4.868460 4.321526 7.245378 5.534890 5.046615 26 C 9.121542 9.147845 2.509726 10.486507 10.512991 27 C 8.108485 7.569866 2.479904 9.408988 8.940793 28 C 10.316314 10.141115 3.778347 11.673625 11.519064 29 C 9.428772 8.737527 3.759335 10.712047 10.097854 30 C 10.459648 9.962883 4.270504 11.781719 11.336336 31 C 11.804687 11.180046 5.699206 13.112172 12.543590 32 H 2.737065 3.848249 4.306414 3.965323 4.814159 33 H 4.134940 4.488027 3.615733 5.466169 5.743750 34 H 2.891696 4.127453 4.771045 4.169371 5.121765 35 H 4.557350 3.838209 4.084241 5.576602 4.990206 36 H 3.362632 2.994979 5.340599 4.143312 3.838146 37 H 4.538616 4.624576 4.295117 5.499223 5.569498 38 H 4.017311 2.902305 4.920626 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646620 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659548 4.779520 7.089174 4.344965 5.339378 43 H 7.570611 8.327177 2.219003 8.912167 9.579554 44 H 5.755360 4.870748 7.951388 6.316568 5.500906 45 H 9.244946 9.539868 2.743335 10.612684 10.879391 46 H 7.344928 6.609477 2.665950 8.600234 7.968649 47 H 11.248126 11.171501 4.654609 12.614363 12.548307 48 H 9.768577 8.819915 4.627223 10.996813 10.146684 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034217 8.842612 0.000000 24 C 7.809752 2.537811 9.794823 0.000000 25 C 2.087964 7.656295 5.589226 7.938339 0.000000 26 C 8.860966 3.027166 11.096149 1.402481 9.063294 27 C 7.964169 3.773350 9.752120 1.402074 7.737705 28 C 9.897146 4.409801 12.199401 2.423938 9.886072 29 C 9.100083 4.955237 10.985585 2.424430 8.681710 30 C 10.010096 5.216333 12.154656 2.801100 9.716551 31 C 11.236097 6.621420 13.424523 4.229821 10.792473 32 H 4.930144 4.212457 4.835368 5.685515 6.023397 33 H 3.204904 3.814907 6.126656 4.638935 3.869540 34 H 2.645420 4.587726 5.111642 6.034168 4.133730 35 H 6.388394 4.860806 5.730787 4.884356 6.510187 36 H 6.128442 5.779451 4.318537 6.387749 6.558243 37 H 6.990521 4.636656 5.932658 5.352272 7.578216 38 H 3.678117 5.655565 5.122436 5.609567 3.143103 39 H 4.679336 7.269673 3.373134 7.411561 4.271895 40 H 4.997368 8.505793 2.161842 9.976019 6.280266 41 H 5.756665 9.426395 2.144062 9.831602 5.516553 42 H 1.081221 6.931539 5.128260 8.198119 3.147717 43 H 7.601016 1.080641 9.813833 2.947278 8.460991 44 H 3.133524 8.476920 6.176838 8.503683 1.081383 45 H 9.019567 2.730978 11.340584 2.164019 9.448782 46 H 7.351703 4.035934 8.845519 2.145650 7.018343 47 H 10.754786 5.070999 13.190501 3.407457 10.803997 48 H 9.421902 5.897056 11.138243 3.408125 8.776216 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805449 6.136432 8.072410 7.514964 8.387777 33 H 5.721148 4.944152 6.821099 6.181722 7.024295 34 H 7.062266 6.492016 8.281283 7.799318 8.611916 35 H 6.220029 4.672125 7.159053 5.857766 7.008489 36 H 7.680648 6.352842 8.737934 7.591643 8.703940 37 H 6.509305 5.543342 7.605429 6.793223 7.734012 38 H 6.934331 5.261371 7.787774 6.336947 7.532038 39 H 8.798644 7.011776 9.683944 8.086942 9.371945 40 H 11.143495 10.233278 12.379582 11.563764 12.577490 41 H 11.211145 9.483306 12.144322 10.562403 11.853843 42 H 9.180961 8.513927 10.297790 9.705989 10.541594 43 H 2.920386 4.319166 4.255578 5.319333 5.297537 44 H 9.627790 8.152907 10.338844 8.975315 10.043354 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341297 3.261743 0.000000 34 H 9.973349 2.603376 1.780094 0.000000 35 H 8.249930 3.058834 4.249790 4.735871 0.000000 36 H 9.982315 2.499366 4.712257 4.526215 1.776515 37 H 9.042522 2.476769 4.853558 4.871829 1.774490 38 H 8.699052 4.031752 2.587881 3.459652 3.476232 39 H 10.520369 4.305857 4.524071 4.585746 3.527391 40 H 13.934695 4.492634 6.144181 4.649092 6.449381 41 H 12.998067 5.792898 6.597535 6.122850 5.550080 42 H 11.814022 4.889321 3.590345 2.545345 6.820988 43 H 6.631972 5.145994 4.654058 5.368064 5.917946 44 H 11.022246 6.955344 4.763076 5.185874 7.106258 45 H 4.580463 6.837737 5.915732 7.074740 6.688123 46 H 4.597401 5.567258 4.465405 5.991477 3.809984 47 H 2.673269 8.950974 7.705414 9.117841 8.180183 48 H 2.674341 8.044106 6.678919 8.328836 6.072712 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811925 0.000000 39 H 3.143791 4.689565 2.417421 0.000000 40 H 4.950467 6.148080 6.050197 4.949954 0.000000 41 H 4.505074 6.273572 4.772282 2.500857 4.298288 42 H 6.392289 7.163626 4.507818 5.346331 4.632116 43 H 6.816165 5.599038 6.648988 8.330262 9.345328 44 H 7.241570 8.324758 3.667312 4.655993 7.096519 45 H 7.994176 6.725693 7.455438 9.302794 11.180644 46 H 5.518006 4.926224 4.358762 5.995181 9.476964 47 H 9.725440 8.521568 8.815312 10.740903 13.282386 48 H 7.835193 7.203357 6.429884 8.063305 11.906427 41 42 43 44 45 41 H 0.000000 42 H 6.217338 0.000000 43 H 10.471578 7.594981 0.000000 44 H 5.780940 4.164694 9.283716 0.000000 45 H 11.649250 9.216823 2.258569 10.095886 0.000000 46 H 8.464597 7.965432 4.788841 7.408555 4.295500 47 H 13.195293 11.108164 4.705750 11.263810 2.454265 48 H 10.506706 10.117241 6.341160 8.950851 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758240 0.0626004 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322696616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2422 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3507. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000550 -0.000002352 -0.000001571 2 9 0.000000291 -0.000001744 -0.000000385 3 9 -0.000000249 0.000000973 0.000000221 4 8 -0.000000244 0.000001112 0.000000490 5 7 0.000000111 -0.000000766 0.000002230 6 7 0.000000120 -0.000000231 -0.000001105 7 7 -0.000000227 0.000000231 0.000003017 8 7 -0.000000042 -0.000000813 0.000003960 9 7 -0.000000294 0.000001861 -0.000000506 10 6 -0.000000084 0.000000035 0.000000172 11 6 0.000000107 -0.000000311 -0.000001256 12 6 0.000000095 -0.000000994 0.000001020 13 6 -0.000000085 0.000000275 0.000000147 14 6 -0.000000068 0.000000816 -0.000002053 15 6 0.000000121 -0.000000736 -0.000001245 16 6 0.000000281 -0.000000576 0.000000001 17 6 -0.000000216 0.000001449 0.000000476 18 6 0.000000347 -0.000000848 -0.000001122 19 6 0.000000005 -0.000000425 -0.000000055 20 6 -0.000000274 0.000001720 0.000000396 21 6 0.000000157 -0.000001410 0.000002948 22 6 0.000000402 -0.000002029 -0.000001590 23 6 -0.000000160 0.000000749 0.000000286 24 6 0.000000046 -0.000000316 -0.000001137 25 6 -0.000000241 0.000000236 0.000003899 26 6 0.000000156 -0.000000921 -0.000001328 27 6 -0.000000075 0.000000886 -0.000000655 28 6 0.000000124 -0.000000360 -0.000001221 29 6 -0.000000220 0.000001442 -0.000000501 30 6 -0.000000063 0.000000857 -0.000000863 31 6 -0.000000342 0.000001357 -0.000000530 32 1 0.000000278 -0.000001037 -0.000001482 33 1 0.000000157 -0.000001087 0.000001065 34 1 0.000000312 -0.000001846 0.000000762 35 1 -0.000000189 0.000001510 -0.000001811 36 1 -0.000000110 0.000001139 -0.000002050 37 1 0.000000059 0.000000514 -0.000003025 38 1 -0.000000264 0.000001118 0.000001358 39 1 -0.000000439 0.000002159 0.000000595 40 1 0.000000223 -0.000001134 -0.000000214 41 1 -0.000000511 0.000002597 0.000000656 42 1 0.000000279 -0.000002244 0.000002738 43 1 0.000000565 -0.000002791 -0.000001663 44 1 -0.000000388 0.000000902 0.000004606 45 1 0.000000426 -0.000001856 -0.000001581 46 1 -0.000000219 0.000001391 -0.000000549 47 1 0.000000223 -0.000000880 -0.000001300 48 1 -0.000000430 0.000002379 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004606 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000033 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= -6.59D-11 DEPred=-1.23D-12 R= 5.37D+01 Trust test= 5.37D+01 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.52647270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529091D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91960 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 -0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 -0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 -0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 -0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 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2.09989 A77 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A78 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00001 0.00001 3.13334 D5 -2.80375 0.00000 0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72375 -0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 -0.00000 -0.00000 1.39851 D8 3.10329 -0.00000 0.00000 -0.00001 -0.00001 3.10328 D9 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98961 -0.00000 0.00000 -0.00001 -0.00001 -0.98961 D11 1.09528 -0.00000 0.00000 -0.00001 -0.00001 1.09527 D12 -3.12680 -0.00000 0.00000 -0.00001 -0.00001 -3.12681 D13 2.10345 -0.00000 0.00000 -0.00002 -0.00002 2.10343 D14 -2.09485 -0.00000 0.00000 -0.00002 -0.00002 -2.09487 D15 -0.03375 -0.00000 0.00000 -0.00002 -0.00002 -0.03377 D16 -0.00619 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D17 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D18 -3.10328 0.00000 0.00000 0.00001 0.00001 -3.10327 D19 0.04556 0.00000 0.00000 0.00001 0.00001 0.04557 D20 -0.00668 -0.00000 0.00000 -0.00000 -0.00000 -0.00669 D21 -3.12327 -0.00000 0.00000 -0.00000 -0.00000 -3.12327 D22 0.00322 -0.00000 0.00000 0.00000 0.00000 0.00322 D23 -3.13440 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D24 0.00464 -0.00000 0.00000 -0.00000 -0.00000 0.00464 D25 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D26 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D27 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D30 -0.91555 -0.00000 0.00000 -0.00000 -0.00000 -0.91556 D31 1.25025 0.00000 0.00000 -0.00000 -0.00000 1.25025 D32 -2.98393 -0.00000 0.00000 -0.00000 -0.00000 -2.98394 D33 -2.98615 -0.00000 0.00000 -0.00000 -0.00000 -2.98616 D34 -0.82035 -0.00000 0.00000 -0.00000 -0.00000 -0.82035 D35 1.22866 -0.00000 0.00000 -0.00000 -0.00000 1.22865 D36 1.18097 -0.00000 0.00000 -0.00001 -0.00001 1.18096 D37 -2.93641 0.00000 0.00000 -0.00001 -0.00001 -2.93641 D38 -0.88741 -0.00000 0.00000 -0.00001 -0.00001 -0.88741 D39 1.16969 0.00000 0.00000 0.00000 0.00000 1.16969 D40 -0.91474 -0.00000 0.00000 0.00000 0.00000 -0.91473 D41 -3.01566 -0.00000 0.00000 0.00000 0.00000 -3.01566 D42 -3.06226 0.00000 0.00000 0.00000 0.00000 -3.06226 D43 1.13650 -0.00000 0.00000 0.00000 0.00000 1.13651 D44 -0.96442 -0.00000 0.00000 0.00000 0.00000 -0.96442 D45 -0.95674 0.00000 0.00000 0.00000 0.00000 -0.95673 D46 -3.04116 0.00000 0.00000 0.00001 0.00001 -3.04115 D47 1.14110 0.00000 0.00000 0.00000 0.00000 1.14111 D48 -3.09023 -0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 -0.00000 0.00000 -0.00000 -0.00000 0.05674 D50 1.13269 -0.00000 0.00000 0.00000 0.00000 1.13269 D51 -2.00353 -0.00000 0.00000 0.00000 0.00000 -2.00353 D52 -0.97995 -0.00000 0.00000 -0.00000 -0.00000 -0.97995 D53 2.16703 -0.00000 0.00000 -0.00000 -0.00000 2.16702 D54 1.12570 -0.00000 0.00000 -0.00001 -0.00001 1.12569 D55 -0.97618 -0.00000 0.00000 -0.00001 -0.00001 -0.97618 D56 -3.06617 -0.00000 0.00000 -0.00001 -0.00001 -3.06617 D57 -1.06771 0.00000 0.00000 -0.00001 -0.00001 -1.06771 D58 3.11360 0.00000 0.00000 -0.00001 -0.00001 3.11360 D59 1.02362 0.00000 0.00000 -0.00001 -0.00001 1.02361 D60 -3.11752 -0.00000 0.00000 -0.00001 -0.00001 -3.11752 D61 1.06379 -0.00000 0.00000 -0.00001 -0.00001 1.06379 D62 -1.02620 -0.00000 0.00000 -0.00001 -0.00001 -1.02620 D63 1.92719 -0.00000 0.00000 -0.00003 -0.00003 1.92716 D64 -1.24110 -0.00000 0.00000 -0.00003 -0.00003 -1.24113 D65 -2.17869 -0.00000 0.00000 -0.00003 -0.00003 -2.17872 D66 0.93619 -0.00000 0.00000 -0.00003 -0.00003 0.93616 D67 -0.11110 -0.00000 0.00000 -0.00003 -0.00003 -0.11113 D68 3.00379 -0.00000 0.00000 -0.00003 -0.00003 3.00375 D69 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D70 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D71 3.13620 0.00000 0.00000 0.00000 0.00000 3.13621 D72 -0.00475 0.00000 0.00000 0.00000 0.00000 -0.00475 D73 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D74 0.00735 -0.00000 0.00000 0.00000 0.00000 0.00735 D75 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12921 -0.00000 0.00000 -0.00000 -0.00000 -3.12921 D77 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D78 0.00290 0.00000 0.00000 -0.00000 -0.00000 0.00290 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D81 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D84 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D86 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13559 D87 3.13901 0.00000 0.00000 0.00001 0.00001 3.13902 D88 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D89 -3.04733 -0.00000 0.00000 -0.00007 -0.00007 -3.04740 D90 0.09485 -0.00000 0.00000 -0.00007 -0.00007 0.09477 D91 0.09876 -0.00000 0.00000 -0.00008 -0.00008 0.09868 D92 -3.04225 -0.00000 0.00000 -0.00008 -0.00008 -3.04233 D93 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13666 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01224 D103 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 0.00000 -0.00001 -0.00001 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 0.00001 0.00001 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.602323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709243 2.571365 2 9 0 -3.564337 -1.101399 1.742714 3 9 0 -7.000648 -1.092422 -1.427764 4 8 0 -0.861641 0.273359 -1.259771 5 7 0 -2.120118 2.033935 0.719891 6 7 0 1.546562 -1.026230 0.237130 7 7 0 -1.816576 2.732730 -0.393755 8 7 0 -3.499066 3.732962 0.722390 9 7 0 8.638093 0.955634 -1.671420 10 6 0 -1.551100 -0.214853 -0.139017 11 6 0 -0.886718 -1.567955 0.262906 12 6 0 -1.421565 0.801593 1.018311 13 6 0 -3.028169 -0.455066 -0.473508 14 6 0 -0.802791 -2.519028 -0.932078 15 6 0 0.476098 -1.389244 0.874507 16 6 0 -3.962144 -0.883093 0.470032 17 6 0 -3.505821 -0.255400 -1.770190 18 6 0 2.646864 -0.972221 1.061825 19 6 0 -5.298106 -1.104237 0.181626 20 6 0 -4.838126 -0.464437 -2.111036 21 6 0 -3.125378 2.640800 1.368321 22 6 0 2.399014 -1.310541 2.369017 23 6 0 -5.713726 -0.885735 -1.123083 24 6 0 3.941215 -0.567680 0.495448 25 6 0 -2.673296 3.739747 -0.348517 26 6 0 5.121316 -0.598851 1.252641 27 6 0 4.005433 -0.137085 -0.837322 28 6 0 6.329458 -0.207842 0.701082 29 6 0 5.208919 0.255565 -1.400088 30 6 0 6.380278 0.223302 -0.632153 31 6 0 7.625049 0.627007 -1.205575 32 1 0 -1.531931 -2.012258 1.027356 33 1 0 -0.362471 1.029555 1.164192 34 1 0 -1.834815 0.404877 1.945676 35 1 0 -0.143709 -2.105416 -1.696727 36 1 0 -1.792599 -2.678728 -1.367365 37 1 0 -0.405863 -3.486434 -0.613734 38 1 0 -1.052412 1.228954 -1.322034 39 1 0 -2.797161 0.066065 -2.525138 40 1 0 -5.986649 -1.434929 0.949949 41 1 0 -5.197073 -0.306489 -3.121719 42 1 0 -3.540267 2.262320 2.292259 43 1 0 3.081812 -1.342807 3.205994 44 1 0 -2.693236 4.502188 -1.115117 45 1 0 5.103083 -0.937890 2.283181 46 1 0 3.093043 -0.114536 -1.422645 47 1 0 7.237080 -0.236561 1.294446 48 1 0 5.248669 0.588831 -2.431730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740793 4.675494 0.000000 4 O 4.603959 4.267252 6.291342 0.000000 5 N 5.065611 3.600312 6.181108 2.932994 0.000000 6 N 2.560129 5.328576 8.708102 3.119148 4.800230 7 N 5.924156 4.724374 6.524995 2.776759 1.349319 8 N 7.146078 4.941291 6.337867 4.780568 2.188195 9 N 9.347201 12.836938 15.774159 9.533095 11.073400 10 C 3.855024 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094697 6.361182 2.389480 3.834543 12 C 3.663262 2.955944 6.379399 2.404622 1.447652 13 C 5.009695 2.369991 4.134902 2.417159 2.905836 14 C 3.915623 4.097599 6.379211 2.812165 5.019344 15 C 1.747908 4.142675 7.828811 3.018102 4.299116 16 C 5.222579 1.351158 3.588586 3.733995 3.458980 17 C 6.249024 3.613811 3.609942 2.744412 3.655370 18 C 2.535927 6.249745 9.964286 4.387584 5.646061 19 C 6.528529 2.333015 2.342845 4.863910 4.498607 20 C 7.393879 4.108485 2.353237 4.132968 4.652266 21 C 5.946972 3.786411 6.064054 4.199542 1.341379 22 C 1.711330 5.999796 10.139860 5.129202 5.858983 23 C 7.487970 3.588756 1.338551 4.990482 4.983477 24 C 3.976784 7.627177 11.121980 5.182235 6.599888 25 C 7.065160 5.348261 6.575759 4.016009 2.087414 26 C 4.701655 8.713971 12.424580 6.547423 7.723584 27 C 4.970655 8.055303 11.063232 4.902585 6.682860 28 C 6.075740 9.988525 13.527978 7.469164 8.741925 29 C 6.288126 9.417461 12.283784 6.072208 7.834009 30 C 6.762372 10.309713 13.468976 7.269237 8.795632 31 C 8.187136 11.699665 14.728096 8.494229 10.032704 32 H 2.769454 2.339246 6.064699 3.302164 4.100265 33 H 3.272973 3.889421 7.435483 2.587779 2.072560 34 H 3.395202 2.302457 6.348845 3.352500 2.058586 35 H 4.378029 4.953634 6.936577 2.522880 5.184636 36 H 4.785780 3.911472 5.444611 3.097269 5.164600 37 H 3.825263 4.606212 7.062940 3.842024 5.932259 38 H 5.199028 4.597063 6.386037 0.976439 2.440788 39 H 6.456626 4.490667 4.496179 2.321715 3.855011 40 H 6.931662 2.570470 2.607493 5.836679 5.199616 41 H 8.349395 5.192341 2.596162 4.753845 5.450064 42 H 5.850892 3.408399 6.088276 4.873184 2.131038 43 H 2.446997 6.809608 11.099117 6.172996 6.681554 44 H 8.000506 6.350291 7.067616 4.610711 3.128577 45 H 4.433104 8.685793 12.660777 7.042554 7.965566 46 H 4.898830 7.437345 10.140950 3.976998 6.031868 47 H 6.776344 10.845252 14.520875 8.507251 9.645849 48 H 7.111681 9.897066 12.404850 6.229679 8.143713 6 7 8 9 10 6 N 0.000000 7 N 5.083158 0.000000 8 N 6.952967 2.253224 0.000000 9 N 7.606586 10.681320 12.678900 0.000000 10 C 3.224179 2.970457 4.485737 10.370050 0.000000 11 C 2.492986 4.448791 5.927496 10.041520 1.560074 12 C 3.572248 2.424718 3.605066 10.414178 1.545752 13 C 4.664697 3.411212 4.380810 11.812143 1.533401 14 C 3.019098 5.375734 7.006749 10.087130 2.549144 15 C 1.297660 4.884211 6.485527 8.865571 2.552637 16 C 5.515485 4.292292 4.646083 12.912502 2.574999 17 C 5.490909 3.698248 4.703194 12.204548 2.546233 18 C 1.376119 5.980609 7.747672 6.861638 4.431538 19 C 6.845338 5.212910 5.189168 14.208958 3.864437 20 C 6.825960 4.722361 5.238277 13.557962 3.841314 21 C 6.045968 2.196891 1.322757 12.266176 3.592378 22 C 2.313537 6.461591 7.933199 7.770893 4.805639 23 C 7.387942 5.367773 5.444525 14.479848 4.329656 24 C 2.451807 6.695935 8.596790 5.392259 5.540086 25 C 6.392552 1.322913 1.352326 11.723859 4.116075 26 C 3.740693 7.870477 9.662130 4.830556 6.826808 27 C 2.826849 6.506027 8.586470 4.832317 5.600780 28 C 4.874537 8.729462 10.589159 3.508879 7.925214 29 C 4.211454 7.517090 9.613855 3.510406 6.892710 30 C 5.067721 8.575692 10.571374 2.591161 7.958764 31 C 6.462399 9.707596 11.709396 1.162439 9.276206 32 H 3.327737 4.961401 6.080311 10.932574 2.142770 33 H 2.954674 2.728082 4.164352 9.436965 2.158644 34 H 4.049803 3.300329 3.916926 11.093624 2.193286 35 H 2.785939 5.282412 7.155222 9.300038 2.825143 36 H 4.056495 5.498397 6.956211 11.049903 2.763664 37 H 3.254004 6.380949 7.966982 10.131329 3.498595 38 H 3.777766 1.925355 4.054114 9.700652 1.932045 39 H 5.262239 3.551822 4.948256 11.501530 2.706502 40 H 7.577890 6.046853 5.739943 15.048902 4.727423 41 H 7.568124 5.301546 5.829028 13.968111 4.711478 42 H 6.396401 3.225999 2.151504 12.873640 4.000534 43 H 3.357286 7.318634 8.674080 7.742368 5.824539 44 H 7.097031 2.102349 2.148838 11.886400 4.950527 45 H 4.104019 8.277749 9.912108 5.632104 7.118144 46 H 2.444922 5.768006 7.928450 5.652852 4.819318 47 H 5.841531 9.676539 11.460767 3.490061 8.904347 48 H 4.841160 7.659460 9.816155 3.492966 7.220754 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901994 3.869072 2.485099 0.000000 16 C 3.157560 3.097308 1.394913 3.824095 4.485286 17 C 3.565948 3.638282 1.396210 3.623922 4.912810 18 C 3.671426 4.438516 5.901754 4.274153 2.218382 19 C 4.436439 4.399977 2.450151 4.842502 5.822607 20 C 4.739935 4.802971 2.440805 4.679232 6.165202 21 C 4.893585 2.531437 3.603634 6.108198 5.427315 22 C 3.911266 4.569720 6.185960 4.754916 2.436670 23 C 5.068175 5.084809 2.796361 5.178939 6.523634 24 C 4.935945 5.559470 7.037320 5.324583 3.581296 25 C 5.633596 3.473874 4.211653 6.558323 6.141744 26 C 6.165648 6.695181 8.331529 6.599631 4.727130 27 C 5.214502 5.811781 7.050180 5.366717 4.117580 28 C 7.356297 7.822913 9.434298 7.673186 5.973911 29 C 6.576288 7.078851 8.319445 6.637625 5.502615 30 C 7.537835 7.995449 9.434205 7.694596 6.303147 31 C 8.912041 9.317585 10.733027 9.000046 7.713593 32 H 1.094573 2.816029 2.629861 2.151242 2.108007 33 H 2.798966 1.093128 3.462962 4.144957 2.576374 34 H 2.760918 1.090029 2.831262 4.230338 3.115540 35 H 2.163581 4.177923 3.541190 1.090941 2.740128 36 H 2.170765 4.235770 2.696347 1.093023 3.440312 37 H 2.163395 4.699191 4.010653 1.093056 2.718625 38 H 3.219036 2.407515 2.731216 3.776473 3.743808 39 H 3.754065 3.871601 2.129349 3.632913 4.938596 40 H 5.147720 5.083964 3.426217 5.620470 6.463349 41 H 5.623712 5.711580 3.426257 5.385124 7.023321 42 H 5.082382 2.871509 3.910997 6.383683 5.610270 43 H 4.945875 5.446541 7.187397 5.796316 3.496817 44 H 6.481442 4.456800 5.009811 7.273565 6.979416 45 H 6.352653 6.869987 8.599402 6.907766 4.857681 46 H 4.559825 5.213372 6.203713 4.604319 3.708124 47 H 8.296551 8.725030 10.418672 8.649080 6.871382 48 H 7.039585 7.512661 8.569154 6.966198 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636050 6.810997 0.000000 19 C 1.384513 2.782517 7.994669 0.000000 20 C 2.757631 1.391010 8.145549 2.424299 0.000000 21 C 3.731612 4.287536 6.816645 4.489354 4.968092 22 C 6.652308 7.287897 1.372822 8.004555 8.553535 23 C 2.367711 2.385564 8.641803 1.386632 1.385719 24 C 7.909691 7.790313 1.469619 9.260207 9.158670 25 C 4.868450 4.321510 7.245399 5.534877 5.046596 26 C 9.121542 9.147839 2.509727 10.486508 10.512987 27 C 8.108514 7.569886 2.479904 9.409011 8.940808 28 C 10.316319 10.141113 3.778348 11.673629 11.519062 29 C 9.428801 8.737548 3.759335 10.712071 10.097869 30 C 10.459666 9.962893 4.270505 11.781734 11.336343 31 C 11.804708 11.180058 5.699207 13.112189 12.543598 32 H 2.737071 3.848254 4.306414 3.965329 4.814165 33 H 4.134940 4.488024 3.615755 5.466169 5.743746 34 H 2.891699 4.127455 4.771062 4.169375 5.121767 35 H 4.557341 3.838196 4.084242 5.576592 4.990192 36 H 3.362627 2.994982 5.340596 4.143305 3.838146 37 H 4.538619 4.624577 4.295103 5.499227 5.569500 38 H 4.017311 2.902303 4.920631 5.072543 4.221579 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865871 8.646628 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659524 4.779497 7.089204 4.344937 5.339349 43 H 7.570610 8.327170 2.219003 8.912168 9.579549 44 H 5.755352 4.870734 7.951408 6.316557 5.500888 45 H 9.244937 9.539855 2.743337 10.612678 10.879381 46 H 7.344969 6.609510 2.665950 8.600266 7.968673 47 H 11.248123 11.171493 4.654609 12.614362 12.548300 48 H 9.768616 8.819946 4.627223 10.996844 10.146706 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034192 8.842611 0.000000 24 C 7.809801 2.537812 9.794829 0.000000 25 C 2.087964 7.656287 5.589209 7.938385 0.000000 26 C 8.860965 3.027165 11.096148 1.402481 9.063284 27 C 7.964294 3.773353 9.752137 1.402074 7.737840 28 C 9.897167 4.409801 12.199402 2.423938 9.886086 29 C 9.100217 4.955240 10.985603 2.424430 8.681857 30 C 10.010180 5.216335 12.154666 2.801101 9.716637 31 C 11.236192 6.621423 13.424534 4.229822 10.792572 32 H 4.930141 4.212457 4.835374 5.685513 6.023397 33 H 3.204909 3.814898 6.126654 4.638975 3.869540 34 H 2.645420 4.587721 5.111644 6.034198 4.133731 35 H 6.388383 4.860817 5.730774 4.884349 6.510177 36 H 6.128431 5.779456 4.318533 6.387739 6.558239 37 H 6.990516 4.636664 5.932662 5.352243 7.578212 38 H 3.678113 5.655550 5.122435 5.609585 3.143101 39 H 4.679318 7.269665 3.373134 7.411563 4.271881 40 H 4.997347 8.505797 2.161842 9.976030 6.280255 41 H 5.756639 9.426390 2.144062 9.831602 5.516532 42 H 1.081222 6.931543 5.128229 8.198170 3.147717 43 H 7.601012 1.080640 9.813832 2.947280 8.460979 44 H 3.133525 8.476910 6.176822 8.503729 1.081383 45 H 9.019510 2.730975 11.340577 2.164021 9.448713 46 H 7.351880 4.035939 8.845544 2.145650 7.018541 47 H 10.754776 5.070997 13.190498 3.407457 10.803976 48 H 9.422082 5.897060 11.138267 3.408126 8.776421 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136425 8.072411 7.514957 8.387774 33 H 5.721141 4.944258 6.821110 6.181826 7.024355 34 H 7.062260 6.492095 8.281292 7.799398 8.611964 35 H 6.220048 4.672075 7.159062 5.857717 7.008470 36 H 7.680661 6.352800 8.737938 7.591601 8.703921 37 H 6.509317 5.543255 7.605424 6.793136 7.733964 38 H 6.934317 5.261445 7.787772 6.337022 7.532075 39 H 8.798637 7.011795 9.683940 8.086963 9.371953 40 H 11.143498 10.233301 12.379587 11.563788 12.577506 41 H 11.211140 9.483316 12.144318 10.562414 11.853846 42 H 9.180965 8.514047 10.297816 9.706119 10.541678 43 H 2.920383 4.319172 4.255578 5.319340 5.297542 44 H 9.627777 8.153047 10.338857 8.975470 10.043444 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148119 3.397783 47 H 2.146964 3.872708 1.084750 3.408245 2.158093 48 H 3.873163 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341362 3.261747 0.000000 34 H 9.973402 2.603381 1.780094 0.000000 35 H 8.249908 3.058834 4.249794 4.735874 0.000000 36 H 9.982293 2.499364 4.712262 4.526217 1.776515 37 H 9.042469 2.476772 4.853562 4.871835 1.774489 38 H 8.699094 4.031753 2.587876 3.459651 3.476228 39 H 10.520379 4.305862 4.524067 4.585747 3.527379 40 H 13.934712 4.492640 6.144181 4.649095 6.449371 41 H 12.998071 5.792903 6.597531 6.122851 5.550065 42 H 11.814117 4.889316 3.590353 2.545345 6.820977 43 H 6.631977 5.145994 4.654045 5.368055 5.917958 44 H 11.022351 6.955345 4.763076 5.185875 7.106249 45 H 4.580463 6.837746 5.915678 7.074698 6.688169 46 H 4.597401 5.567247 4.465562 5.991590 3.809893 47 H 2.673270 8.950977 7.705399 9.117829 8.180206 48 H 2.674341 8.044096 6.679055 8.328941 6.072638 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977425 4.811923 0.000000 39 H 3.143799 4.689565 2.417420 0.000000 40 H 4.950458 6.148085 6.050196 4.949954 0.000000 41 H 4.505076 6.273574 4.772281 2.500856 4.298289 42 H 6.392272 7.163620 4.507813 5.346312 4.632087 43 H 6.816170 5.599047 6.648970 8.330253 9.345331 44 H 7.241569 8.324754 3.667311 4.655979 7.096508 45 H 7.994212 6.725748 7.455395 9.302779 11.180640 46 H 5.517937 4.926092 4.358886 5.995215 9.476995 47 H 9.725457 8.521585 8.815292 10.740893 13.282386 48 H 7.835130 7.203238 6.429992 8.063336 11.906457 41 42 43 44 45 41 H 0.000000 42 H 6.217310 0.000000 43 H 10.471572 7.594984 0.000000 44 H 5.780919 4.164694 9.283703 0.000000 45 H 11.649241 9.216773 2.258557 10.095814 0.000000 46 H 8.464615 7.965598 4.788849 7.408760 4.295500 47 H 13.195285 11.108161 4.705747 11.263787 2.454262 48 H 10.506722 10.117412 6.341169 8.951071 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off 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 0.0625999 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7315704036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2279 1876. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1345 509. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000421 -0.000002139 -0.000001602 2 9 0.000000401 -0.000001724 -0.000000392 3 9 -0.000000028 0.000001009 0.000000329 4 8 -0.000000133 0.000000998 0.000000424 5 7 -0.000000118 -0.000000693 0.000002242 6 7 0.000000288 0.000000121 -0.000001274 7 7 0.000000086 0.000000134 0.000002492 8 7 -0.000000012 -0.000000842 0.000004247 9 7 -0.000000144 0.000001906 -0.000000517 10 6 0.000000117 0.000000149 -0.000000042 11 6 0.000000014 -0.000000270 -0.000001078 12 6 0.000000200 -0.000000871 0.000001166 13 6 -0.000000125 0.000000271 0.000000139 14 6 -0.000000000 0.000000679 -0.000002169 15 6 0.000000159 -0.000001098 -0.000001117 16 6 -0.000000120 -0.000000713 -0.000000034 17 6 -0.000000323 0.000001414 0.000000425 18 6 -0.000000006 -0.000000920 -0.000001320 19 6 0.000000391 -0.000000373 0.000000170 20 6 -0.000000338 0.000001679 0.000000532 21 6 -0.000000039 -0.000001294 0.000003078 22 6 0.000000566 -0.000002165 -0.000001423 23 6 -0.000000400 0.000000755 -0.000000064 24 6 0.000000162 -0.000000222 -0.000001058 25 6 -0.000000309 0.000000090 0.000004150 26 6 0.000000211 -0.000001026 -0.000001186 27 6 -0.000000193 0.000000938 -0.000000777 28 6 0.000000243 -0.000000401 -0.000000963 29 6 -0.000000342 0.000001481 -0.000000636 30 6 -0.000000041 0.000000842 -0.000000803 31 6 -0.000000418 0.000001342 -0.000000592 32 1 0.000000185 -0.000000916 -0.000001493 33 1 0.000000153 -0.000001120 0.000001112 34 1 0.000000291 -0.000001897 0.000000679 35 1 -0.000000200 0.000001538 -0.000001772 36 1 -0.000000102 0.000001185 -0.000002031 37 1 -0.000000003 0.000000552 -0.000002950 38 1 -0.000000289 0.000001192 0.000001382 39 1 -0.000000401 0.000002137 0.000000647 40 1 0.000000146 -0.000001132 -0.000000284 41 1 -0.000000535 0.000002585 0.000000649 42 1 0.000000291 -0.000002249 0.000002633 43 1 0.000000579 -0.000002806 -0.000001667 44 1 -0.000000300 0.000000814 0.000004569 45 1 0.000000410 -0.000001864 -0.000001709 46 1 -0.000000218 0.000001390 -0.000000488 47 1 0.000000242 -0.000000878 -0.000001365 48 1 -0.000000417 0.000002413 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004569 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000065 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= -2.86D-11 DEPred=-2.60D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.27416335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57761 0.42239 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 -0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 -0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 -0.00000 -0.00000 1.85559 A18 1.91960 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94539 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 0.00000 2.14776 A28 2.10566 0.00000 -0.00000 0.00000 0.00000 2.10566 A29 2.02976 -0.00000 -0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 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1.92752 A55 2.14395 0.00000 -0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 -0.00000 0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 -0.00000 0.00000 2.10757 A59 2.25335 0.00000 -0.00000 0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 -0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 -0.00000 -0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 -0.00000 0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 -0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12281 A68 2.15755 -0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 -0.00000 0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 -0.00000 0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 -0.00000 0.00000 2.07294 A72 2.10944 -0.00000 -0.00000 0.00000 -0.00000 2.10944 A73 2.07260 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.402961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709266 2.571363 2 9 0 -3.564333 -1.101386 1.742720 3 9 0 -7.000654 -1.092418 -1.427746 4 8 0 -0.861641 0.273339 -1.259784 5 7 0 -2.120102 2.033935 0.719872 6 7 0 1.546556 -1.026232 0.237132 7 7 0 -1.816561 2.732720 -0.393781 8 7 0 -3.499031 3.732977 0.722373 9 7 0 8.638077 0.955680 -1.671403 10 6 0 -1.551098 -0.214861 -0.139024 11 6 0 -0.886722 -1.567963 0.262908 12 6 0 -1.421556 0.801591 1.018298 13 6 0 -3.028170 -0.455071 -0.473508 14 6 0 -0.802800 -2.519045 -0.932068 15 6 0 0.476095 -1.389255 0.874508 16 6 0 -3.962144 -0.883088 0.470037 17 6 0 -3.505825 -0.255412 -1.770190 18 6 0 2.646860 -0.972230 1.061826 19 6 0 -5.298108 -1.104228 0.181638 20 6 0 -4.838132 -0.464447 -2.111031 21 6 0 -3.125350 2.640816 1.368308 22 6 0 2.399013 -1.310562 2.369016 23 6 0 -5.713730 -0.885734 -1.123072 24 6 0 3.941208 -0.567678 0.495451 25 6 0 -2.673269 3.739747 -0.348541 26 6 0 5.121316 -0.598885 1.252633 27 6 0 4.005417 -0.137038 -0.837305 28 6 0 6.329456 -0.207864 0.701077 29 6 0 5.208901 0.255623 -1.400068 30 6 0 6.380267 0.223326 -0.632143 31 6 0 7.625036 0.627043 -1.205562 32 1 0 -1.531939 -2.012258 1.027362 33 1 0 -0.362459 1.029547 1.164176 34 1 0 -1.834806 0.404882 1.945665 35 1 0 -0.143712 -2.105444 -1.696718 36 1 0 -1.792608 -2.678741 -1.367357 37 1 0 -0.405881 -3.486453 -0.613715 38 1 0 -1.052408 1.228935 -1.322053 39 1 0 -2.797166 0.066044 -2.525142 40 1 0 -5.986650 -1.434912 0.949965 41 1 0 -5.197082 -0.306505 -3.121713 42 1 0 -3.540235 2.262346 2.292251 43 1 0 3.081812 -1.342832 3.205991 44 1 0 -2.693207 4.502182 -1.115147 45 1 0 5.103089 -0.937963 2.283160 46 1 0 3.093022 -0.114464 -1.422619 47 1 0 7.237083 -0.236611 1.294431 48 1 0 5.248644 0.588925 -2.431698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603970 4.267252 6.291343 0.000000 5 N 5.065625 3.600313 6.181112 2.932995 0.000000 6 N 2.560129 5.328567 8.708100 3.119144 4.800213 7 N 5.924171 4.724374 6.524997 2.776758 1.349319 8 N 7.146090 4.941299 6.337888 4.780572 2.188195 9 N 9.347201 12.836922 15.774156 9.533083 11.073358 10 C 3.855032 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663275 2.955943 6.379400 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417160 2.905838 14 C 3.915615 4.097599 6.379213 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299113 16 C 5.222580 1.351158 3.588586 3.733996 3.458983 17 C 6.249028 3.613811 3.609941 2.744413 3.655373 18 C 2.535926 6.249737 9.964284 4.387584 5.646050 19 C 6.528528 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652270 21 C 5.946983 3.786418 6.064070 4.199546 1.341379 22 C 1.711330 5.999792 10.139859 5.129210 5.858987 23 C 7.487970 3.588757 1.338551 4.990483 4.983481 24 C 3.976784 7.627167 11.121978 5.182231 6.599866 25 C 7.065173 5.348264 6.575771 4.016011 2.087414 26 C 4.701655 8.713966 12.424580 6.547426 7.723581 27 C 4.970654 8.055285 11.063227 4.902566 6.682807 28 C 6.075740 9.988517 13.527977 7.469164 8.741913 29 C 6.288125 9.417442 12.283779 6.072188 7.833953 30 C 6.762371 10.309699 13.468972 7.269227 8.795596 31 C 8.187135 11.699650 14.728093 8.494217 10.032664 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272988 3.889419 7.435484 2.587781 2.072560 34 H 3.395215 2.302453 6.348842 3.352500 2.058586 35 H 4.378020 4.953636 6.936586 2.522884 5.184639 36 H 4.785774 3.911475 5.444613 3.097265 5.164600 37 H 3.825250 4.606208 7.062937 3.842025 5.932258 38 H 5.199041 4.597064 6.386039 0.976439 2.440789 39 H 6.456631 4.490666 4.496179 2.321715 3.855014 40 H 6.931660 2.570471 2.607492 5.836679 5.199619 41 H 8.349397 5.192342 2.596162 4.753846 5.450069 42 H 5.850901 3.408409 6.088294 4.873188 2.131038 43 H 2.446997 6.809604 11.099115 6.173004 6.681560 44 H 8.000520 6.350294 7.067628 4.610712 3.128576 45 H 4.433104 8.685793 12.660778 7.042564 7.965584 46 H 4.898829 7.437322 10.140943 3.976966 6.031794 47 H 6.776344 10.845247 14.520875 8.507255 9.645849 48 H 7.111680 9.897044 12.404844 6.229652 8.143639 6 7 8 9 10 6 N 0.000000 7 N 5.083142 0.000000 8 N 6.952948 2.253224 0.000000 9 N 7.606587 10.681276 12.678838 0.000000 10 C 3.224171 2.970456 4.485741 10.370037 0.000000 11 C 2.492986 4.448789 5.927498 10.041521 1.560074 12 C 3.572232 2.424718 3.605066 10.414147 1.545752 13 C 4.664692 3.411212 4.380821 11.812134 1.533402 14 C 3.019105 5.375733 7.006756 10.087145 2.549144 15 C 1.297660 4.884210 6.485524 8.865571 2.552638 16 C 5.515479 4.292292 4.646096 12.912491 2.575000 17 C 5.490907 3.698249 4.703208 12.204543 2.546233 18 C 1.376119 5.980600 7.747656 6.861637 4.431535 19 C 6.845333 5.212911 5.189184 14.208949 3.864437 20 C 6.825959 4.722363 5.238296 13.557959 3.841314 21 C 6.045950 2.196891 1.322757 12.266122 3.592382 22 C 2.313537 6.461598 7.933199 7.770892 4.805643 23 C 7.387940 5.367774 5.444544 14.479843 4.329656 24 C 2.451807 6.695915 8.596761 5.392259 5.540079 25 C 6.392535 1.322913 1.352326 11.723803 4.116077 26 C 3.740692 7.870478 9.662122 4.830556 6.826808 27 C 2.826850 6.505971 8.586405 4.832317 5.600761 28 C 4.874536 8.729453 10.589138 3.508879 7.925210 29 C 4.211454 7.517030 9.613783 3.510406 6.892690 30 C 5.067721 8.575655 10.571324 2.591161 7.958752 31 C 6.462399 9.707555 11.709339 1.162439 9.276192 32 H 3.327738 4.961398 6.080312 10.932576 2.142769 33 H 2.954654 2.728084 4.164349 9.436929 2.158644 34 H 4.049788 3.300329 3.916926 11.093595 2.193285 35 H 2.785943 5.282414 7.155230 9.300051 2.825146 36 H 4.056499 5.498393 6.956219 11.049916 2.763663 37 H 3.254019 6.380948 7.966987 10.131359 3.498595 38 H 3.777757 1.925354 4.054118 9.700630 1.932045 39 H 5.262238 3.551823 4.948269 11.501527 2.706502 40 H 7.577885 6.046854 5.739958 15.048892 4.727424 41 H 7.568124 5.301549 5.829048 13.968111 4.711478 42 H 6.396381 3.225999 2.151504 12.873586 4.000539 43 H 3.357286 7.318644 8.674082 7.742365 5.824543 44 H 7.097014 2.102349 2.148838 11.886341 4.950527 45 H 4.104016 8.277771 9.912124 5.632104 7.118151 46 H 2.444924 5.767926 7.928363 5.652853 4.819289 47 H 5.841530 9.676542 11.460760 3.490060 8.904347 48 H 4.841161 7.659379 9.816061 3.492966 7.220729 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394913 3.824096 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438506 5.901751 4.274156 2.218382 19 C 4.436437 4.399977 2.450151 4.842504 5.822604 20 C 4.739934 4.802972 2.440806 4.679234 6.165202 21 C 4.893586 2.531437 3.603644 6.108203 5.427311 22 C 3.911266 4.569724 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935946 5.559452 7.037315 5.324590 3.581296 25 C 5.633597 3.473874 4.211659 6.558326 6.141742 26 C 6.165646 6.695179 8.331529 6.599628 4.727129 27 C 5.214504 5.811740 7.050166 5.366740 4.117581 28 C 7.356296 7.822903 9.434295 7.673187 5.973910 29 C 6.576289 7.078809 8.319431 6.637647 5.502615 30 C 7.537835 7.995422 9.434197 7.694609 6.303147 31 C 8.912041 9.317555 10.733018 9.000060 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541196 1.090941 2.740126 36 H 2.170765 4.235769 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147719 5.083964 3.426217 5.620471 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082384 2.871508 3.911008 6.383689 5.610265 43 H 4.945876 5.446547 7.187400 5.796311 3.496817 44 H 6.481442 4.456799 5.009816 7.273568 6.979414 45 H 6.352650 6.870001 8.599406 6.907753 4.857679 46 H 4.559827 5.213314 6.203694 4.604354 3.708125 47 H 8.296550 8.725029 10.418673 8.649077 6.871382 48 H 7.039587 7.512607 8.569136 6.966229 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810997 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731623 4.287548 6.816629 4.489367 4.968106 22 C 6.652306 7.287900 1.372822 8.004553 8.553537 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790311 1.469619 9.260201 9.158669 25 C 4.868457 4.321520 7.245387 5.534886 5.046608 26 C 9.121539 9.147842 2.509727 10.486506 10.512988 27 C 8.108500 7.569878 2.479903 9.409000 8.940802 28 C 10.316314 10.141113 3.778348 11.673625 11.519063 29 C 9.428787 8.737540 3.759335 10.712060 10.097864 30 C 10.459656 9.962889 4.270505 11.781726 11.336341 31 C 11.804697 11.180053 5.699207 13.112180 12.543595 32 H 2.737067 3.848251 4.306414 3.965324 4.814161 33 H 4.134940 4.488026 3.615742 5.466169 5.743748 34 H 2.891697 4.127454 4.771052 4.169372 5.121766 35 H 4.557346 3.838205 4.084242 5.576598 4.990201 36 H 3.362629 2.994981 5.340598 4.143309 3.838146 37 H 4.538616 4.624577 4.295112 5.499224 5.569499 38 H 4.017312 2.902304 4.920629 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410365 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659538 4.779510 7.089186 4.344954 5.339365 43 H 7.570609 8.327174 2.219003 8.912166 9.579551 44 H 5.755357 4.870742 7.951397 6.316565 5.500899 45 H 9.244938 9.539860 2.743336 10.612678 10.879385 46 H 7.344950 6.609497 2.665950 8.600251 7.968664 47 H 11.248122 11.171496 4.654609 12.614360 12.548303 48 H 9.768598 8.819934 4.627223 10.996830 10.146698 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034207 8.842611 0.000000 24 C 7.809773 2.537811 9.794826 0.000000 25 C 2.087964 7.656290 5.589220 7.938359 0.000000 26 C 8.860956 3.027165 11.096148 1.402481 9.063280 27 C 7.964235 3.773352 9.752130 1.402074 7.737778 28 C 9.897148 4.409801 12.199400 2.423938 9.886071 29 C 9.100153 4.955239 10.985595 2.424430 8.681788 30 C 10.010135 5.216334 12.154661 2.801100 9.716592 31 C 11.236141 6.621422 13.424529 4.229821 10.792520 32 H 4.930142 4.212457 4.835370 5.685515 6.023396 33 H 3.204906 3.814902 6.126655 4.638952 3.869540 34 H 2.645420 4.587722 5.111642 6.034181 4.133730 35 H 6.388390 4.860810 5.730782 4.884353 6.510184 36 H 6.128438 5.779454 4.318536 6.387745 6.558242 37 H 6.990519 4.636660 5.932659 5.352259 7.578214 38 H 3.678116 5.655558 5.122436 5.609576 3.143103 39 H 4.679328 7.269670 3.373134 7.411564 4.271889 40 H 4.997360 8.505793 2.161842 9.976023 6.280263 41 H 5.756654 9.426393 2.144062 9.831604 5.516545 42 H 1.081221 6.931538 5.128247 8.198141 3.147717 43 H 7.601013 1.080640 9.813832 2.947279 8.460985 44 H 3.133524 8.476915 6.176833 8.503704 1.081383 45 H 9.019525 2.730976 11.340579 2.164020 9.448734 46 H 7.351801 4.035937 8.845534 2.145650 7.018454 47 H 10.754769 5.070998 13.190498 3.407457 10.803974 48 H 9.421999 5.897058 11.138257 3.408126 8.776328 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136428 8.072412 7.514960 8.387776 33 H 5.721137 4.944208 6.821098 6.181777 7.024323 34 H 7.062257 6.492057 8.281282 7.799360 8.611938 35 H 6.220041 4.672097 7.159060 5.857739 7.008480 36 H 7.680657 6.352819 8.737939 7.591620 8.703931 37 H 6.509318 5.543296 7.605432 6.793178 7.733990 38 H 6.934321 5.261412 7.787770 6.336987 7.532056 39 H 8.798641 7.011789 9.683943 8.086955 9.371950 40 H 11.143494 10.233290 12.379582 11.563776 12.577497 41 H 11.211143 9.483313 12.144321 10.562411 11.853846 42 H 9.180954 8.513990 10.297794 9.706056 10.541633 43 H 2.920384 4.319170 4.255578 5.319337 5.297540 44 H 9.627774 8.152983 10.338842 8.975397 10.043397 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341328 3.261744 0.000000 34 H 9.973374 2.603377 1.780094 0.000000 35 H 8.249919 3.058834 4.249792 4.735872 0.000000 36 H 9.982304 2.499365 4.712259 4.526215 1.776515 37 H 9.042497 2.476770 4.853559 4.871831 1.774490 38 H 8.699073 4.031753 2.587879 3.459652 3.476231 39 H 10.520376 4.305859 4.524069 4.585746 3.527388 40 H 13.934703 4.492635 6.144181 4.649093 6.449377 41 H 12.998071 5.792900 6.597534 6.122850 5.550075 42 H 11.814066 4.889318 3.590348 2.545345 6.820984 43 H 6.631975 5.145994 4.654052 5.368059 5.917951 44 H 11.022296 6.955344 4.763076 5.185874 7.106255 45 H 4.580463 6.837744 5.915695 7.074710 6.688151 46 H 4.597401 5.567251 4.465492 5.991539 3.809932 47 H 2.673269 8.950977 7.705398 9.117828 8.180198 48 H 2.674341 8.044100 6.678992 8.328892 6.072670 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143795 4.689566 2.417420 0.000000 40 H 4.950463 6.148081 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392282 7.163623 4.507816 5.346323 4.632104 43 H 6.816167 5.599042 6.648981 8.330259 9.345327 44 H 7.241570 8.324757 3.667312 4.655987 7.096515 45 H 7.994199 6.725730 7.455411 9.302787 11.180639 46 H 5.517966 4.926150 4.358832 5.995203 9.476981 47 H 9.725453 8.521584 8.815297 10.740898 13.282383 48 H 7.835157 7.203292 6.429944 8.063324 11.906443 41 42 43 44 45 41 H 0.000000 42 H 6.217326 0.000000 43 H 10.471576 7.594981 0.000000 44 H 5.780931 4.164694 9.283710 0.000000 45 H 11.649245 9.216784 2.258561 10.095836 0.000000 46 H 8.464610 7.965524 4.788846 7.408670 4.295500 47 H 13.195289 11.108150 4.705748 11.263786 2.454263 48 H 10.506717 10.117332 6.341166 8.950971 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319275742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2993. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2854 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2603. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3305 2878. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000402 -0.000002313 -0.000001697 2 9 0.000000345 -0.000001759 -0.000000266 3 9 -0.000000106 0.000000991 0.000000276 4 8 -0.000000229 0.000001043 0.000000446 5 7 0.000000057 -0.000000760 0.000002178 6 7 -0.000000138 -0.000000212 -0.000001073 7 7 -0.000000182 0.000000347 0.000002900 8 7 -0.000000089 -0.000000719 0.000004050 9 7 -0.000000325 0.000001843 -0.000000470 10 6 0.000000120 0.000000051 0.000000170 11 6 0.000000203 -0.000000302 -0.000001087 12 6 0.000000176 -0.000000983 0.000001084 13 6 0.000000011 0.000000318 0.000000106 14 6 -0.000000013 0.000000785 -0.000002088 15 6 0.000000287 -0.000000759 -0.000001290 16 6 -0.000000051 -0.000000654 -0.000000020 17 6 -0.000000367 0.000001448 0.000000332 18 6 0.000000139 -0.000000885 -0.000001407 19 6 0.000000078 -0.000000399 -0.000000076 20 6 -0.000000395 0.000001666 0.000000529 21 6 0.000000115 -0.000001462 0.000003057 22 6 0.000000463 -0.000002074 -0.000001326 23 6 -0.000000141 0.000000778 0.000000157 24 6 0.000000135 -0.000000280 -0.000001082 25 6 -0.000000168 0.000000084 0.000003856 26 6 0.000000419 -0.000000912 -0.000001254 27 6 -0.000000123 0.000000956 -0.000000865 28 6 0.000000146 -0.000000326 -0.000001287 29 6 -0.000000086 0.000001456 -0.000000478 30 6 -0.000000078 0.000000825 -0.000000762 31 6 -0.000000413 0.000001343 -0.000000546 32 1 0.000000254 -0.000000995 -0.000001512 33 1 0.000000102 -0.000001091 0.000001080 34 1 0.000000301 -0.000001862 0.000000731 35 1 -0.000000210 0.000001504 -0.000001794 36 1 -0.000000120 0.000001149 -0.000002053 37 1 0.000000025 0.000000538 -0.000003014 38 1 -0.000000283 0.000001137 0.000001384 39 1 -0.000000397 0.000002157 0.000000615 40 1 0.000000223 -0.000001132 -0.000000238 41 1 -0.000000492 0.000002594 0.000000674 42 1 0.000000261 -0.000002242 0.000002725 43 1 0.000000653 -0.000002789 -0.000001580 44 1 -0.000000374 0.000000888 0.000004600 45 1 0.000000390 -0.000001872 -0.000001586 46 1 -0.000000249 0.000001381 -0.000000529 47 1 0.000000174 -0.000000880 -0.000001332 48 1 -0.000000453 0.000002378 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004600 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000044 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= 5.18D-11 DEPred=-1.40D-11 R=-3.70D+00 Trust test=-3.70D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.16758051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91960 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 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0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 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 0.000044 0.000004 NO Predicted change in Energy=-1.228795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709234 2.571367 2 9 0 -3.564341 -1.101408 1.742708 3 9 0 -7.000643 -1.092422 -1.427779 4 8 0 -0.861639 0.273368 -1.259763 5 7 0 -2.120125 2.033933 0.719902 6 7 0 1.546563 -1.026229 0.237129 7 7 0 -1.816581 2.732734 -0.393741 8 7 0 -3.499077 3.732957 0.722404 9 7 0 8.638096 0.955615 -1.671431 10 6 0 -1.551100 -0.214850 -0.139013 11 6 0 -0.886716 -1.567952 0.262907 12 6 0 -1.421571 0.801592 1.018320 13 6 0 -3.028168 -0.455064 -0.473509 14 6 0 -0.802790 -2.519022 -0.932079 15 6 0 0.476100 -1.389240 0.874507 16 6 0 -3.962145 -0.883097 0.470026 17 6 0 -3.505816 -0.255392 -1.770192 18 6 0 2.646866 -0.972218 1.061824 19 6 0 -5.298106 -1.104242 0.181616 20 6 0 -4.838120 -0.464431 -2.111042 21 6 0 -3.125389 2.640794 1.368332 22 6 0 2.399015 -1.310533 2.369018 23 6 0 -5.713722 -0.885735 -1.123093 24 6 0 3.941216 -0.567679 0.495445 25 6 0 -2.673303 3.739749 -0.348500 26 6 0 5.121315 -0.598826 1.252646 27 6 0 4.005439 -0.137113 -0.837334 28 6 0 6.329457 -0.207822 0.701084 29 6 0 5.208926 0.255532 -1.400102 30 6 0 6.380281 0.223293 -0.632160 31 6 0 7.625053 0.626993 -1.205584 32 1 0 -1.531930 -2.012258 1.027357 33 1 0 -0.362477 1.029555 1.164205 34 1 0 -1.834822 0.404871 1.945681 35 1 0 -0.143708 -2.105408 -1.696727 36 1 0 -1.792597 -2.678722 -1.367366 37 1 0 -0.405861 -3.486429 -0.613737 38 1 0 -1.052411 1.228963 -1.322024 39 1 0 -2.797155 0.066077 -2.525136 40 1 0 -5.986650 -1.434938 0.949935 41 1 0 -5.197064 -0.306479 -3.121725 42 1 0 -3.540280 2.262309 2.292266 43 1 0 3.081813 -1.342800 3.205994 44 1 0 -2.693241 4.502192 -1.115098 45 1 0 5.103078 -0.937841 2.283194 46 1 0 3.093051 -0.114582 -1.422662 47 1 0 7.237075 -0.236522 1.294453 48 1 0 5.248678 0.588776 -2.431751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432253 0.000000 3 F 8.740797 4.675494 0.000000 4 O 4.603954 4.267252 6.291342 0.000000 5 N 5.065605 3.600313 6.181107 2.932994 0.000000 6 N 2.560129 5.328579 8.708101 3.119146 4.800236 7 N 5.924149 4.724375 6.524994 2.776760 1.349319 8 N 7.146072 4.941292 6.337865 4.780568 2.188195 9 N 9.347202 12.836945 15.774156 9.533095 11.073417 10 C 3.855021 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094697 6.361183 2.389480 3.834543 12 C 3.663256 2.955944 6.379399 2.404622 1.447652 13 C 5.009695 2.369991 4.134902 2.417159 2.905836 14 C 3.915625 4.097595 6.379208 2.812167 5.019344 15 C 1.747908 4.142678 7.828812 3.018099 4.299117 16 C 5.222582 1.351158 3.588586 3.733996 3.458980 17 C 6.249024 3.613812 3.609941 2.744413 3.655369 18 C 2.535927 6.249750 9.964286 4.387579 5.646065 19 C 6.528533 2.333015 2.342845 4.863910 4.498606 20 C 7.393880 4.108485 2.353237 4.132969 4.652265 21 C 5.946967 3.786411 6.064052 4.199543 1.341379 22 C 1.711330 5.999801 10.139862 5.129197 5.858982 23 C 7.487973 3.588756 1.338551 4.990482 4.983476 24 C 3.976785 7.627183 11.121979 5.182232 6.599896 25 C 7.065152 5.348262 6.575758 4.016009 2.087414 26 C 4.701655 8.713975 12.424579 6.547415 7.723580 27 C 4.970655 8.055312 11.063231 4.902590 6.682885 28 C 6.075741 9.988529 13.527976 7.469158 8.741925 29 C 6.288126 9.417470 12.283782 6.072212 7.834035 30 C 6.762373 10.309720 13.468973 7.269236 8.795646 31 C 8.187136 11.699672 14.728093 8.494228 10.032720 32 H 2.769455 2.339246 6.064702 3.302165 4.100264 33 H 3.272964 3.889422 7.435483 2.587780 2.072560 34 H 3.395199 2.302457 6.348844 3.352500 2.058586 35 H 4.378031 4.953631 6.936572 2.522882 5.184637 36 H 4.785782 3.911465 5.444606 3.097273 5.164599 37 H 3.825269 4.606209 7.062937 3.842025 5.932259 38 H 5.199021 4.597064 6.386037 0.976439 2.440789 39 H 6.456624 4.490667 4.496179 2.321715 3.855010 40 H 6.931667 2.570470 2.607493 5.836679 5.199616 41 H 8.349396 5.192342 2.596162 4.753845 5.450063 42 H 5.850889 3.408399 6.088273 4.873184 2.131038 43 H 2.446997 6.809614 11.099120 6.172990 6.681552 44 H 8.000498 6.350292 7.067615 4.610711 3.128576 45 H 4.433104 8.685794 12.660776 7.042543 7.965550 46 H 4.898831 7.437356 10.140949 3.977011 6.031907 47 H 6.776344 10.845255 14.520872 8.507242 9.645842 48 H 7.111681 9.897077 12.404848 6.229688 8.143750 6 7 8 9 10 6 N 0.000000 7 N 5.083162 0.000000 8 N 6.952973 2.253224 0.000000 9 N 7.606586 10.681335 12.678921 0.000000 10 C 3.224180 2.970457 4.485737 10.370054 0.000000 11 C 2.492985 4.448791 5.927496 10.041520 1.560074 12 C 3.572255 2.424718 3.605066 10.414192 1.545752 13 C 4.664697 3.411212 4.380809 11.812145 1.533402 14 C 3.019095 5.375735 7.006749 10.087124 2.549144 15 C 1.297659 4.884210 6.485528 8.865571 2.552637 16 C 5.515487 4.292292 4.646083 12.912505 2.575000 17 C 5.490907 3.698247 4.703192 12.204545 2.546233 18 C 1.376120 5.980610 7.747676 6.861638 4.431538 19 C 6.845339 5.212910 5.189167 14.208960 3.864437 20 C 6.825958 4.722360 5.238275 13.557957 3.841314 21 C 6.045975 2.196891 1.322757 12.266196 3.592378 22 C 2.313537 6.461586 7.933198 7.770893 4.805638 23 C 7.387941 5.367772 5.444523 14.479846 4.329656 24 C 2.451808 6.695940 8.596799 5.392259 5.540087 25 C 6.392556 1.322913 1.352326 11.723877 4.116075 26 C 3.740695 7.870469 9.662125 4.830556 6.826805 27 C 2.826848 6.506052 8.586500 4.832317 5.600787 28 C 4.874538 8.729458 10.589158 3.508879 7.925212 29 C 4.211453 7.517116 9.613887 3.510406 6.892717 30 C 5.067721 8.575703 10.571390 2.591160 7.958766 31 C 6.462399 9.707610 11.709415 1.162439 9.276209 32 H 3.327736 4.961400 6.080309 10.932573 2.142770 33 H 2.954683 2.728082 4.164352 9.436982 2.158644 34 H 4.049811 3.300329 3.916926 11.093640 2.193286 35 H 2.785936 5.282414 7.155222 9.300032 2.825143 36 H 4.056492 5.498398 6.956209 11.049898 2.763664 37 H 3.254000 6.380950 7.966982 10.131320 3.498595 38 H 3.777766 1.925355 4.054115 9.700657 1.932045 39 H 5.262236 3.551821 4.948254 11.501524 2.706502 40 H 7.577891 6.046853 5.739943 15.048904 4.727423 41 H 7.568121 5.301545 5.829025 13.968103 4.711478 42 H 6.396408 3.225999 2.151504 12.873663 4.000534 43 H 3.357286 7.318629 8.674079 7.742369 5.824537 44 H 7.097035 2.102349 2.148838 11.886418 4.950527 45 H 4.104021 8.277728 9.912088 5.632103 7.118138 46 H 2.444920 5.768048 7.928494 5.652852 4.819331 47 H 5.841532 9.676527 11.460758 3.490060 8.904343 48 H 4.841159 7.659500 9.816201 3.492966 7.220765 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523221 2.527032 0.000000 14 C 1.529565 3.900439 3.069612 0.000000 15 C 1.504414 2.901996 3.869073 2.485099 0.000000 16 C 3.157560 3.097309 1.394913 3.824092 4.485287 17 C 3.565949 3.638281 1.396211 3.623922 4.912810 18 C 3.671426 4.438521 5.901754 4.274152 2.218383 19 C 4.436439 4.399977 2.450151 4.842498 5.822609 20 C 4.739936 4.802971 2.440806 4.679230 6.165202 21 C 4.893584 2.531437 3.603633 6.108196 5.427316 22 C 3.911266 4.569720 6.185960 4.754917 2.436670 23 C 5.068175 5.084809 2.796361 5.178935 6.523635 24 C 4.935945 5.559477 7.037320 5.324580 3.581297 25 C 5.633596 3.473874 4.211653 6.558323 6.141744 26 C 6.165649 6.695180 8.331527 6.599635 4.727131 27 C 5.214501 5.811803 7.050184 5.366706 4.117580 28 C 7.356297 7.822914 9.434296 7.673188 5.973912 29 C 6.576287 7.078872 8.319449 6.637614 5.502615 30 C 7.537835 7.995461 9.434206 7.694592 6.303147 31 C 8.912040 9.317598 10.733028 9.000041 7.713592 32 H 1.094573 2.816027 2.629862 2.151242 2.108007 33 H 2.798966 1.093128 3.462962 4.144959 2.576375 34 H 2.760918 1.090029 2.831262 4.230337 3.115544 35 H 2.163581 4.177925 3.541187 1.090941 2.740128 36 H 2.170765 4.235769 2.696344 1.093023 3.440312 37 H 2.163395 4.699191 4.010652 1.093055 2.718625 38 H 3.219036 2.407516 2.731216 3.776474 3.743806 39 H 3.754066 3.871600 2.129349 3.632913 4.938595 40 H 5.147721 5.083964 3.426217 5.620465 6.463352 41 H 5.623713 5.711580 3.426257 5.385123 7.023321 42 H 5.082381 2.871509 3.910996 6.383681 5.610272 43 H 4.945875 5.446540 7.187398 5.796317 3.496817 44 H 6.481442 4.456800 5.009811 7.273566 6.979415 45 H 6.352655 6.869976 8.599397 6.907777 4.857683 46 H 4.559822 5.213404 6.203720 4.604300 3.708123 47 H 8.296552 8.725026 10.418669 8.649085 6.871383 48 H 7.039583 7.512690 8.569160 6.966182 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636052 6.810995 0.000000 19 C 1.384513 2.782517 7.994671 0.000000 20 C 2.757631 1.391010 8.145548 2.424299 0.000000 21 C 3.731612 4.287534 6.816651 4.489353 4.968089 22 C 6.652311 7.287895 1.372822 8.004559 8.553535 23 C 2.367711 2.385564 8.641804 1.386632 1.385719 24 C 7.909694 7.790310 1.469619 9.260209 9.158668 25 C 4.868450 4.321509 7.245401 5.534877 5.046595 26 C 9.121543 9.147835 2.509727 10.486509 10.512983 27 C 8.108519 7.569886 2.479904 9.409014 8.940806 28 C 10.316320 10.141108 3.778348 11.673630 11.519057 29 C 9.428807 8.737548 3.759335 10.712074 10.097867 30 C 10.459670 9.962890 4.270505 11.781736 11.336339 31 C 11.804711 11.180055 5.699207 13.112190 12.543594 32 H 2.737073 3.848257 4.306414 3.965331 4.814168 33 H 4.134941 4.488024 3.615760 5.466169 5.743746 34 H 2.891699 4.127455 4.771070 4.169374 5.121767 35 H 4.557337 3.838193 4.084241 5.576587 4.990187 36 H 3.362621 2.994982 5.340595 4.143299 3.838145 37 H 4.538616 4.624577 4.295102 5.499224 5.569499 38 H 4.017311 2.902303 4.920628 5.072544 4.221578 39 H 3.350989 1.084197 6.601643 3.866640 2.149058 40 H 2.152548 3.865871 8.646631 1.083406 3.410365 41 H 3.841639 2.165542 8.914737 3.399808 1.084098 42 H 3.659523 4.779495 7.089211 4.344935 5.339347 43 H 7.570614 8.327169 2.219003 8.912173 9.579549 44 H 5.755352 4.870733 7.951409 6.316557 5.500887 45 H 9.244936 9.539849 2.743338 10.612678 10.879377 46 H 7.344976 6.609513 2.665950 8.600270 7.968673 47 H 11.248123 11.171487 4.654609 12.614361 12.548294 48 H 9.768623 8.819947 4.627223 10.996847 10.146704 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034190 8.842613 0.000000 24 C 7.809811 2.537812 9.794828 0.000000 25 C 2.087964 7.656283 5.589208 7.938391 0.000000 26 C 8.860962 3.027165 11.096146 1.402481 9.063276 27 C 7.964323 3.773354 9.752137 1.402074 7.737868 28 C 9.897169 4.409801 12.199399 2.423938 9.886082 29 C 9.100247 4.955242 10.985602 2.424430 8.681887 30 C 10.010197 5.216336 12.154664 2.801101 9.716651 31 C 11.236211 6.621424 13.424532 4.229822 10.792589 32 H 4.930139 4.212458 4.835377 5.685514 6.023396 33 H 3.204909 3.814896 6.126654 4.638985 3.869540 34 H 2.645420 4.587724 5.111644 6.034208 4.133731 35 H 6.388383 4.860817 5.730769 4.884346 6.510178 36 H 6.128428 5.779457 4.318529 6.387737 6.558240 37 H 6.990515 4.636666 5.932659 5.352239 7.578212 38 H 3.678113 5.655543 5.122434 5.609584 3.143101 39 H 4.679316 7.269661 3.373134 7.411559 4.271879 40 H 4.997346 8.505802 2.161842 9.976033 6.280255 41 H 5.756637 9.426389 2.144062 9.831598 5.516530 42 H 1.081222 6.931546 5.128227 8.198182 3.147717 43 H 7.601012 1.080641 9.813834 2.947281 8.460975 44 H 3.133524 8.476905 6.176822 8.503733 1.081383 45 H 9.019494 2.730974 11.340576 2.164021 9.448691 46 H 7.351921 4.035941 8.845545 2.145650 7.018585 47 H 10.754770 5.070997 13.190495 3.407457 10.803963 48 H 9.422124 5.897061 11.138267 3.408126 8.776466 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805454 6.136423 8.072413 7.514956 8.387774 33 H 5.721138 4.944286 6.821112 6.181853 7.024370 34 H 7.062262 6.492116 8.281297 7.799420 8.611978 35 H 6.220052 4.672062 7.159064 5.857705 7.008465 36 H 7.680664 6.352790 8.737940 7.591590 8.703916 37 H 6.509324 5.543238 7.605427 6.793119 7.733957 38 H 6.934308 5.261457 7.787766 6.337034 7.532078 39 H 8.798630 7.011793 9.683933 8.086960 9.371947 40 H 11.143500 10.233305 12.379590 11.563792 12.577509 41 H 11.211134 9.483311 12.144311 10.562408 11.853840 42 H 9.180965 8.514076 10.297821 9.706149 10.541697 43 H 2.920382 4.319175 4.255578 5.319342 5.297543 44 H 9.627766 8.153074 10.338851 8.975500 10.043456 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146964 3.872708 1.084749 3.408245 2.158093 48 H 3.873163 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787849 0.000000 33 H 8.341378 3.261744 0.000000 34 H 9.973417 2.603378 1.780094 0.000000 35 H 8.249902 3.058834 4.249798 4.735874 0.000000 36 H 9.982287 2.499364 4.712263 4.526214 1.776514 37 H 9.042461 2.476772 4.853563 4.871834 1.774489 38 H 8.699098 4.031753 2.587877 3.459652 3.476229 39 H 10.520373 4.305865 4.524067 4.585747 3.527377 40 H 13.934715 4.492641 6.144181 4.649095 6.449366 41 H 12.998063 5.792907 6.597531 6.122851 5.550061 42 H 11.814138 4.889313 3.590353 2.545345 6.820976 43 H 6.631978 5.145995 4.654042 5.368058 5.917959 44 H 11.022366 6.955344 4.763076 5.185874 7.106250 45 H 4.580462 6.837750 5.915664 7.074691 6.688179 46 H 4.597401 5.567245 4.465603 5.991620 3.809870 47 H 2.673270 8.950979 7.705395 9.117829 8.180211 48 H 2.674341 8.044094 6.679091 8.328969 6.072620 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977428 4.811925 0.000000 39 H 3.143802 4.689566 2.417418 0.000000 40 H 4.950451 6.148081 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772280 2.500856 4.298288 42 H 6.392268 7.163618 4.507814 5.346310 4.632086 43 H 6.816171 5.599050 6.648964 8.330249 9.345337 44 H 7.241570 8.324755 3.667312 4.655977 7.096508 45 H 7.994222 6.725765 7.455379 9.302771 11.180642 46 H 5.517919 4.926063 4.358910 5.995216 9.477000 47 H 9.725462 8.521593 8.815281 10.740884 13.282387 48 H 7.835115 7.203213 6.430013 8.063335 11.906462 41 42 43 44 45 41 H 0.000000 42 H 6.217307 0.000000 43 H 10.471571 7.594987 0.000000 44 H 5.780917 4.164694 9.283697 0.000000 45 H 11.649236 9.216760 2.258553 10.095788 0.000000 46 H 8.464612 7.965638 4.788852 7.408805 4.295501 47 H 13.195278 11.108158 4.705746 11.263771 2.454262 48 H 10.506716 10.117452 6.341172 8.951117 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off 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 0.0625998 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7314098310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1633 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 4.42D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000491 -0.000002174 -0.000001584 2 9 0.000000338 -0.000001696 -0.000000560 3 9 -0.000000190 0.000000982 0.000000291 4 8 -0.000000157 0.000001052 0.000000422 5 7 -0.000000085 -0.000000796 0.000002313 6 7 0.000000661 0.000000216 -0.000001315 7 7 0.000000033 0.000000133 0.000002593 8 7 0.000000059 -0.000000808 0.000004123 9 7 -0.000000046 0.000001953 -0.000000574 10 6 0.000000008 0.000000130 -0.000000051 11 6 -0.000000089 -0.000000217 -0.000001188 12 6 0.000000135 -0.000000859 0.000001113 13 6 -0.000000259 0.000000249 0.000000103 14 6 -0.000000037 0.000000650 -0.000002158 15 6 0.000000010 -0.000001162 -0.000000927 16 6 0.000000103 -0.000000690 0.000000088 17 6 -0.000000196 0.000001411 0.000000567 18 6 0.000000052 -0.000000980 -0.000001152 19 6 0.000000443 -0.000000385 0.000000283 20 6 -0.000000276 0.000001713 0.000000438 21 6 0.000000064 -0.000001317 0.000003006 22 6 0.000000592 -0.000002076 -0.000001617 23 6 -0.000000379 0.000000764 -0.000000078 24 6 0.000000108 -0.000000239 -0.000001084 25 6 -0.000000431 0.000000199 0.000004146 26 6 0.000000050 -0.000001051 -0.000001235 27 6 -0.000000185 0.000000906 -0.000000620 28 6 0.000000221 -0.000000443 -0.000000901 29 6 -0.000000436 0.000001486 -0.000000650 30 6 -0.000000011 0.000000872 -0.000000877 31 6 -0.000000488 0.000001303 -0.000000537 32 1 0.000000199 -0.000000928 -0.000001489 33 1 0.000000196 -0.000001103 0.000001118 34 1 0.000000297 -0.000001915 0.000000692 35 1 -0.000000175 0.000001558 -0.000001792 36 1 -0.000000096 0.000001184 -0.000002025 37 1 0.000000018 0.000000527 -0.000002944 38 1 -0.000000275 0.000001133 0.000001411 39 1 -0.000000425 0.000002125 0.000000643 40 1 0.000000117 -0.000001141 -0.000000265 41 1 -0.000000545 0.000002584 0.000000634 42 1 0.000000293 -0.000002249 0.000002655 43 1 0.000000490 -0.000002797 -0.000001760 44 1 -0.000000303 0.000000813 0.000004577 45 1 0.000000426 -0.000001865 -0.000001734 46 1 -0.000000187 0.000001406 -0.000000489 47 1 0.000000275 -0.000000886 -0.000001351 48 1 -0.000000408 0.000002427 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004577 RMS 0.000001260 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 0.000000078 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= -5.41D-11 DEPred=-1.23D-11 R= 4.40D+00 Trust test= 4.40D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-7.46794201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32602 0.67398 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 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1.98246 -0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 -0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 -0.00000 0.00000 2.19054 A39 2.08240 -0.00000 -0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A41 2.15818 0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 -0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 -0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 -0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 -0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 0.00000 -0.00000 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2.10944 A73 2.07260 -0.00000 -0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 -0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 -0.00000 -0.00000 0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 -0.00000 0.00000 -0.00000 2.09107 A79 2.10040 0.00000 0.00000 -0.00000 0.00000 2.10040 A80 2.09171 -0.00000 -0.00000 0.00000 -0.00000 2.09171 A81 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 0.00000 -0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D1 0.00654 -0.00000 -0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 -0.00000 0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13334 0.00000 -0.00000 0.00000 -0.00000 3.13334 D5 -2.80376 0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 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0.00000 0.00000 0.00464 D25 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 -0.00000 0.00000 -0.00000 0.00836 D27 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D30 -0.91556 0.00000 0.00000 -0.00000 0.00000 -0.91556 D31 1.25024 0.00000 0.00000 -0.00000 0.00000 1.25025 D32 -2.98394 0.00000 0.00000 -0.00000 0.00000 -2.98394 D33 -2.98616 0.00000 0.00000 -0.00000 0.00000 -2.98616 D34 -0.82035 0.00000 0.00000 -0.00000 0.00000 -0.82035 D35 1.22865 0.00000 0.00000 -0.00000 0.00000 1.22865 D36 1.18096 0.00000 0.00000 -0.00000 0.00000 1.18096 D37 -2.93642 0.00000 0.00000 -0.00000 0.00000 -2.93641 D38 -0.88742 0.00000 0.00000 -0.00000 0.00000 -0.88741 D39 1.16969 0.00000 -0.00000 -0.00000 -0.00000 1.16969 D40 -0.91473 0.00000 -0.00000 -0.00000 -0.00000 -0.91474 D41 -3.01566 0.00000 -0.00000 -0.00000 -0.00000 -3.01566 D42 -3.06226 0.00000 -0.00000 -0.00000 -0.00000 -3.06226 D43 1.13651 0.00000 -0.00000 -0.00000 -0.00000 1.13650 D44 -0.96442 0.00000 -0.00000 -0.00000 -0.00000 -0.96442 D45 -0.95673 -0.00000 -0.00000 -0.00000 -0.00000 -0.95673 D46 -3.04115 -0.00000 -0.00000 -0.00000 -0.00000 -3.04116 D47 1.14111 -0.00000 -0.00000 -0.00000 -0.00000 1.14110 D48 -3.09023 -0.00000 0.00000 -0.00000 -0.00000 -3.09023 D49 0.05674 0.00000 0.00000 -0.00000 0.00000 0.05674 D50 1.13269 -0.00000 -0.00000 -0.00000 -0.00000 1.13268 D51 -2.00353 -0.00000 0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 0.00000 0.00000 -0.00000 0.00000 -0.97995 D53 2.16702 0.00000 0.00000 -0.00000 0.00000 2.16702 D54 1.12569 0.00000 0.00000 0.00000 0.00000 1.12570 D55 -0.97618 0.00000 0.00000 0.00000 0.00000 -0.97618 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.06771 -0.00000 0.00000 0.00000 0.00000 -1.06771 D58 3.11360 -0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02361 -0.00000 0.00000 0.00000 0.00000 1.02361 D60 -3.11752 0.00000 0.00000 0.00000 0.00000 -3.11752 D61 1.06379 0.00000 0.00000 0.00000 0.00000 1.06379 D62 -1.02620 0.00000 0.00000 0.00000 0.00000 -1.02620 D63 1.92716 0.00000 0.00001 0.00000 0.00002 1.92717 D64 -1.24114 0.00000 0.00001 0.00000 0.00002 -1.24112 D65 -2.17873 0.00000 0.00002 0.00000 0.00002 -2.17871 D66 0.93616 0.00000 0.00002 0.00000 0.00002 0.93617 D67 -0.11114 0.00000 0.00001 0.00000 0.00002 -0.11112 D68 3.00375 0.00000 0.00002 0.00000 0.00002 3.00377 D69 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D70 -3.14118 0.00000 0.00000 -0.00000 0.00000 -3.14118 D71 3.13621 -0.00000 -0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 -0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D74 0.00735 -0.00000 -0.00000 0.00000 -0.00000 0.00735 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00290 0.00000 0.00000 -0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 -0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 -0.00000 -0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D85 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D86 -3.13559 0.00000 0.00000 -0.00000 0.00000 -3.13559 D87 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D88 0.00168 0.00000 0.00000 -0.00000 0.00000 0.00169 D89 -3.04742 0.00000 0.00003 -0.00000 0.00003 -3.04739 D90 0.09475 0.00000 0.00003 -0.00000 0.00003 0.09478 D91 0.09866 0.00000 0.00003 -0.00000 0.00003 0.09869 D92 -3.04235 0.00000 0.00003 -0.00000 0.00003 -3.04232 D93 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D100 3.13818 -0.00000 -0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 -0.00000 0.00000 -3.13667 D102 0.01224 0.00000 0.00000 -0.00000 0.00000 0.01224 D103 0.00434 0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 -0.00000 0.00000 -3.12993 D105 3.13753 -0.00000 -0.00000 0.00000 -0.00000 3.13753 D106 -0.00207 0.00000 -0.00000 0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 -0.00000 0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 -0.00000 0.00000 -0.00000 3.14009 D109 -0.00224 0.00000 -0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D111 3.13216 -0.00000 -0.00000 0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 -0.00000 0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 -0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.798549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709257 2.571364 2 9 0 -3.564336 -1.101394 1.742715 3 9 0 -7.000650 -1.092419 -1.427758 4 8 0 -0.861640 0.273348 -1.259777 5 7 0 -2.120108 2.033934 0.719882 6 7 0 1.546558 -1.026231 0.237132 7 7 0 -1.816566 2.732724 -0.393768 8 7 0 -3.499042 3.732973 0.722384 9 7 0 8.638082 0.955661 -1.671413 10 6 0 -1.551099 -0.214858 -0.139020 11 6 0 -0.886721 -1.567960 0.262909 12 6 0 -1.421561 0.801590 1.018305 13 6 0 -3.028169 -0.455069 -0.473509 14 6 0 -0.802798 -2.519039 -0.932071 15 6 0 0.476096 -1.389251 0.874508 16 6 0 -3.962145 -0.883091 0.470033 17 6 0 -3.505822 -0.255405 -1.770191 18 6 0 2.646861 -0.972226 1.061825 19 6 0 -5.298107 -1.104233 0.181630 20 6 0 -4.838128 -0.464441 -2.111035 21 6 0 -3.125361 2.640810 1.368316 22 6 0 2.399014 -1.310554 2.369016 23 6 0 -5.713728 -0.885734 -1.123080 24 6 0 3.941210 -0.567678 0.495449 25 6 0 -2.673277 3.739748 -0.348527 26 6 0 5.121315 -0.598864 1.252637 27 6 0 4.005424 -0.137063 -0.837315 28 6 0 6.329456 -0.207848 0.701079 29 6 0 5.208908 0.255593 -1.400080 30 6 0 6.380270 0.223317 -0.632149 31 6 0 7.625040 0.627029 -1.205570 32 1 0 -1.531936 -2.012257 1.027361 33 1 0 -0.362465 1.029548 1.164187 34 1 0 -1.834813 0.404877 1.945670 35 1 0 -0.143711 -2.105434 -1.696720 36 1 0 -1.792605 -2.678735 -1.367359 37 1 0 -0.405877 -3.486447 -0.613720 38 1 0 -1.052408 1.228943 -1.322043 39 1 0 -2.797162 0.066055 -2.525140 40 1 0 -5.986650 -1.434921 0.949954 41 1 0 -5.197075 -0.306495 -3.121718 42 1 0 -3.540248 2.262335 2.292256 43 1 0 3.081813 -1.342823 3.205992 44 1 0 -2.693214 4.502186 -1.115130 45 1 0 5.103085 -0.937920 2.283172 46 1 0 3.093031 -0.114505 -1.422633 47 1 0 7.237079 -0.236578 1.294438 48 1 0 5.248654 0.588875 -2.431716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603964 4.267252 6.291342 0.000000 5 N 5.065619 3.600314 6.181111 2.932995 0.000000 6 N 2.560129 5.328571 8.708100 3.119143 4.800219 7 N 5.924164 4.724375 6.524996 2.776759 1.349319 8 N 7.146085 4.941299 6.337884 4.780571 2.188195 9 N 9.347201 12.836929 15.774155 9.533085 11.073375 10 C 3.855029 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361182 2.389480 3.834542 12 C 3.663269 2.955944 6.379399 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417160 2.905838 14 C 3.915618 4.097596 6.379211 2.812166 5.019345 15 C 1.747908 4.142672 7.828811 3.018102 4.299114 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249027 3.613811 3.609941 2.744413 3.655372 18 C 2.535927 6.249742 9.964284 4.387581 5.646054 19 C 6.528531 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946978 3.786419 6.064066 4.199546 1.341379 22 C 1.711330 5.999795 10.139860 5.129205 5.858985 23 C 7.487971 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627172 11.121978 5.182230 6.599875 25 C 7.065166 5.348265 6.575769 4.016011 2.087414 26 C 4.701655 8.713969 12.424579 6.547421 7.723579 27 C 4.970654 8.055293 11.063227 4.902572 6.682832 28 C 6.075740 9.988521 13.527976 7.469160 8.741915 29 C 6.288125 9.417451 12.283779 6.072195 7.833978 30 C 6.762372 10.309706 13.468971 7.269228 8.795610 31 C 8.187135 11.699656 14.728091 8.494219 10.032680 32 H 2.769454 2.339242 6.064697 3.302164 4.100263 33 H 3.272979 3.889420 7.435484 2.587782 2.072560 34 H 3.395211 2.302454 6.348842 3.352500 2.058586 35 H 4.378023 4.953633 6.936581 2.522884 5.184639 36 H 4.785777 3.911470 5.444610 3.097267 5.164599 37 H 3.825255 4.606206 7.062936 3.842026 5.932259 38 H 5.199035 4.597064 6.386038 0.976439 2.440789 39 H 6.456629 4.490666 4.496179 2.321715 3.855012 40 H 6.931663 2.570471 2.607492 5.836679 5.199619 41 H 8.349397 5.192342 2.596162 4.753846 5.450067 42 H 5.850898 3.408409 6.088289 4.873187 2.131038 43 H 2.446997 6.809608 11.099117 6.172999 6.681558 44 H 8.000512 6.350295 7.067626 4.610712 3.128576 45 H 4.433104 8.685793 12.660777 7.042556 7.965571 46 H 4.898830 7.437333 10.140944 3.976980 6.031831 47 H 6.776344 10.845249 14.520873 8.507249 9.645844 48 H 7.111680 9.897054 12.404844 6.229662 8.143674 6 7 8 9 10 6 N 0.000000 7 N 5.083147 0.000000 8 N 6.952954 2.253224 0.000000 9 N 7.606586 10.681292 12.678861 0.000000 10 C 3.224173 2.970456 4.485741 10.370041 0.000000 11 C 2.492986 4.448789 5.927498 10.041521 1.560074 12 C 3.572239 2.424718 3.605066 10.414161 1.545752 13 C 4.664693 3.411212 4.380819 11.812136 1.533402 14 C 3.019102 5.375734 7.006755 10.087139 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552637 16 C 5.515481 4.292293 4.646094 12.912495 2.575000 17 C 5.490907 3.698249 4.703205 12.204542 2.546233 18 C 1.376119 5.980602 7.747661 6.861637 4.431536 19 C 6.845334 5.212911 5.189182 14.208952 3.864437 20 C 6.825959 4.722362 5.238291 13.557957 3.841314 21 C 6.045957 2.196891 1.322757 12.266143 3.592381 22 C 2.313537 6.461593 7.933198 7.770892 4.805641 23 C 7.387940 5.367774 5.444540 14.479843 4.329657 24 C 2.451807 6.695921 8.596770 5.392259 5.540081 25 C 6.392540 1.322913 1.352326 11.723823 4.116077 26 C 3.740693 7.870472 9.662119 4.830555 6.826806 27 C 2.826849 6.505996 8.586434 4.832317 5.600769 28 C 4.874537 8.729452 10.589140 3.508878 7.925210 29 C 4.211454 7.517056 9.613814 3.510406 6.892698 30 C 5.067721 8.575668 10.571342 2.591160 7.958755 31 C 6.462399 9.707569 11.709360 1.162439 9.276196 32 H 3.327738 4.961398 6.080311 10.932575 2.142769 33 H 2.954663 2.728084 4.164350 9.436945 2.158644 34 H 4.049795 3.300329 3.916926 11.093610 2.193285 35 H 2.785941 5.282415 7.155229 9.300045 2.825145 36 H 4.056497 5.498395 6.956217 11.049911 2.763663 37 H 3.254014 6.380949 7.966986 10.131349 3.498595 38 H 3.777759 1.925354 4.054117 9.700636 1.932045 39 H 5.262237 3.551822 4.948266 11.501524 2.706502 40 H 7.577887 6.046855 5.739957 15.048895 4.727424 41 H 7.568122 5.301548 5.829043 13.968107 4.711478 42 H 6.396389 3.225999 2.151504 12.873608 4.000538 43 H 3.357286 7.318639 8.674080 7.742366 5.824542 44 H 7.097019 2.102349 2.148838 11.886361 4.950527 45 H 4.104018 8.277754 9.912108 5.632104 7.118145 46 H 2.444922 5.767965 7.928405 5.652853 4.819302 47 H 5.841531 9.676533 11.460754 3.490059 8.904345 48 H 4.841160 7.659417 9.816104 3.492966 7.220740 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824094 4.485284 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438511 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842501 5.822606 20 C 4.739935 4.802972 2.440806 4.679233 6.165202 21 C 4.893586 2.531437 3.603642 6.108201 5.427313 22 C 3.911266 4.569723 6.185962 4.754914 2.436670 23 C 5.068174 5.084809 2.796362 5.178939 6.523634 24 C 4.935945 5.559460 7.037316 5.324587 3.581297 25 C 5.633597 3.473874 4.211658 6.558326 6.141742 26 C 6.165647 6.695178 8.331528 6.599631 4.727130 27 C 5.214502 5.811760 7.050171 5.366729 4.117580 28 C 7.356297 7.822906 9.434295 7.673188 5.973911 29 C 6.576288 7.078829 8.319436 6.637637 5.502615 30 C 7.537835 7.995434 9.434199 7.694604 6.303147 31 C 8.912041 9.317568 10.733020 9.000055 7.713592 32 H 1.094573 2.816026 2.629859 2.151243 2.108007 33 H 2.798964 1.093128 3.462963 4.144956 2.576371 34 H 2.760915 1.090029 2.831260 4.230335 3.115539 35 H 2.163581 4.177924 3.541193 1.090941 2.740126 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743809 39 H 3.754066 3.871601 2.129349 3.632915 4.938597 40 H 5.147719 5.083965 3.426217 5.620468 6.463348 41 H 5.623713 5.711581 3.426257 5.385126 7.023322 42 H 5.082383 2.871508 3.911006 6.383687 5.610268 43 H 4.945875 5.446545 7.187400 5.796313 3.496817 44 H 6.481442 4.456799 5.009816 7.273568 6.979414 45 H 6.352652 6.869992 8.599403 6.907762 4.857680 46 H 4.559825 5.213343 6.203701 4.604337 3.708124 47 H 8.296551 8.725027 10.418671 8.649081 6.871382 48 H 7.039586 7.512634 8.569143 6.966214 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810996 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731622 4.287545 6.816635 4.489365 4.968103 22 C 6.652308 7.287898 1.372822 8.004555 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909687 7.790310 1.469619 9.260203 9.158668 25 C 4.868456 4.321518 7.245390 5.534885 5.046605 26 C 9.121540 9.147839 2.509727 10.486506 10.512986 27 C 8.108506 7.569880 2.479904 9.409004 8.940803 28 C 10.316316 10.141111 3.778348 11.673626 11.519060 29 C 9.428793 8.737541 3.759335 10.712063 10.097863 30 C 10.459660 9.962888 4.270505 11.781728 11.336339 31 C 11.804700 11.180052 5.699207 13.112182 12.543593 32 H 2.737068 3.848253 4.306414 3.965326 4.814163 33 H 4.134940 4.488025 3.615747 5.466169 5.743748 34 H 2.891697 4.127453 4.771058 4.169372 5.121765 35 H 4.557343 3.838202 4.084241 5.576594 4.990197 36 H 3.362625 2.994981 5.340597 4.143304 3.838145 37 H 4.538614 4.624577 4.295110 5.499222 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149059 40 H 2.152548 3.865870 8.646625 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399808 1.084098 42 H 3.659536 4.779507 7.089194 4.344950 5.339361 43 H 7.570612 8.327173 2.219003 8.912169 9.579551 44 H 5.755357 4.870741 7.951398 6.316564 5.500897 45 H 9.244937 9.539856 2.743337 10.612678 10.879382 46 H 7.344958 6.609501 2.665950 8.600257 7.968666 47 H 11.248122 11.171492 4.654609 12.614360 12.548299 48 H 9.768605 8.819937 4.627223 10.996835 10.146699 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034204 8.842612 0.000000 24 C 7.809784 2.537811 9.794826 0.000000 25 C 2.087964 7.656287 5.589218 7.938367 0.000000 26 C 8.860955 3.027165 11.096147 1.402481 9.063275 27 C 7.964262 3.773353 9.752132 1.402074 7.737805 28 C 9.897151 4.409801 12.199399 2.423938 9.886070 29 C 9.100182 4.955240 10.985596 2.424430 8.681817 30 C 10.010153 5.216335 12.154661 2.801100 9.716607 31 C 11.236161 6.621422 13.424529 4.229821 10.792538 32 H 4.930141 4.212458 4.835373 5.685515 6.023396 33 H 3.204906 3.814900 6.126655 4.638962 3.869540 34 H 2.645420 4.587724 5.111642 6.034190 4.133730 35 H 6.388389 4.860812 5.730778 4.884350 6.510184 36 H 6.128435 5.779455 4.318533 6.387743 6.558241 37 H 6.990518 4.636663 5.932658 5.352255 7.578214 38 H 3.678115 5.655553 5.122436 5.609577 3.143102 39 H 4.679325 7.269667 3.373134 7.411561 4.271887 40 H 4.997358 8.505797 2.161842 9.976027 6.280262 41 H 5.756650 9.426392 2.144062 9.831601 5.516542 42 H 1.081222 6.931541 5.128243 8.198153 3.147717 43 H 7.601012 1.080641 9.813833 2.947280 8.460981 44 H 3.133524 8.476910 6.176831 8.503710 1.081383 45 H 9.019511 2.730975 11.340578 2.164020 9.448716 46 H 7.351840 4.035938 8.845537 2.145650 7.018496 47 H 10.754766 5.070998 13.190497 3.407457 10.803966 48 H 9.422039 5.897059 11.138259 3.408125 8.776371 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136426 8.072412 7.514959 8.387776 33 H 5.721136 4.944234 6.821101 6.181802 7.024337 34 H 7.062259 6.492077 8.281287 7.799380 8.611951 35 H 6.220045 4.672085 7.159061 5.857728 7.008475 36 H 7.680660 6.352809 8.737940 7.591610 8.703926 37 H 6.509322 5.543279 7.605433 6.793161 7.733982 38 H 6.934314 5.261425 7.787766 6.337001 7.532061 39 H 8.798636 7.011789 9.683938 8.086955 9.371948 40 H 11.143496 10.233294 12.379585 11.563781 12.577501 41 H 11.211139 9.483311 12.144317 10.562409 11.853843 42 H 9.180955 8.514017 10.297800 9.706085 10.541652 43 H 2.920384 4.319172 4.255578 5.319339 5.297541 44 H 9.627767 8.153010 10.338840 8.975427 10.043412 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341343 3.261743 0.000000 34 H 9.973388 2.603376 1.780094 0.000000 35 H 8.249913 3.058834 4.249795 4.735873 0.000000 36 H 9.982299 2.499365 4.712260 4.526214 1.776515 37 H 9.042488 2.476771 4.853560 4.871831 1.774489 38 H 8.699079 4.031753 2.587879 3.459652 3.476232 39 H 10.520373 4.305861 4.524069 4.585745 3.527385 40 H 13.934706 4.492637 6.144181 4.649093 6.449373 41 H 12.998066 5.792903 6.597533 6.122849 5.550071 42 H 11.814087 4.889317 3.590349 2.545345 6.820982 43 H 6.631976 5.145994 4.654049 5.368061 5.917952 44 H 11.022313 6.955344 4.763076 5.185874 7.106255 45 H 4.580462 6.837746 5.915682 7.074704 6.688161 46 H 4.597401 5.567249 4.465529 5.991566 3.809911 47 H 2.673269 8.950978 7.705396 9.117828 8.180203 48 H 2.674341 8.044098 6.679025 8.328918 6.072654 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977423 4.811925 0.000000 39 H 3.143797 4.689567 2.417420 0.000000 40 H 4.950457 6.148079 6.050197 4.949954 0.000000 41 H 4.505076 6.273574 4.772281 2.500857 4.298288 42 H 6.392278 7.163622 4.507816 5.346319 4.632102 43 H 6.816169 5.599045 6.648975 8.330255 9.345331 44 H 7.241571 8.324757 3.667312 4.655985 7.096515 45 H 7.994208 6.725744 7.455398 9.302781 11.180640 46 H 5.517950 4.926123 4.358857 5.995206 9.476987 47 H 9.725457 8.521590 8.815289 10.740892 13.282384 48 H 7.835143 7.203268 6.429965 8.063326 11.906448 41 42 43 44 45 41 H 0.000000 42 H 6.217321 0.000000 43 H 10.471575 7.594983 0.000000 44 H 5.780928 4.164694 9.283704 0.000000 45 H 11.649242 9.216773 2.258558 10.095815 0.000000 46 H 8.464609 7.965561 4.788848 7.408713 4.295500 47 H 13.195284 11.108149 4.705747 11.263775 2.454263 48 H 10.506715 10.117370 6.341168 8.951016 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758246 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317475514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1696. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2501 992. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000481 -0.000002297 -0.000001610 2 9 0.000000348 -0.000001751 -0.000000283 3 9 -0.000000159 0.000000986 0.000000267 4 8 -0.000000225 0.000001055 0.000000456 5 7 -0.000000078 -0.000000747 0.000002347 6 7 0.000000171 -0.000000108 -0.000001159 7 7 -0.000000092 0.000000276 0.000002787 8 7 -0.000000032 -0.000000864 0.000004125 9 7 -0.000000308 0.000001854 -0.000000482 10 6 0.000000015 0.000000041 0.000000138 11 6 0.000000068 -0.000000269 -0.000001207 12 6 0.000000153 -0.000000991 0.000001049 13 6 -0.000000063 0.000000295 0.000000119 14 6 -0.000000036 0.000000772 -0.000002091 15 6 0.000000197 -0.000000841 -0.000001176 16 6 0.000000024 -0.000000621 -0.000000126 17 6 -0.000000270 0.000001436 0.000000464 18 6 0.000000124 -0.000000903 -0.000001289 19 6 0.000000134 -0.000000398 -0.000000009 20 6 -0.000000355 0.000001682 0.000000486 21 6 0.000000123 -0.000001400 0.000003004 22 6 0.000000474 -0.000002061 -0.000001447 23 6 -0.000000174 0.000000760 0.000000179 24 6 0.000000141 -0.000000283 -0.000001071 25 6 -0.000000242 0.000000195 0.000003880 26 6 0.000000235 -0.000000949 -0.000001280 27 6 -0.000000166 0.000000909 -0.000000719 28 6 0.000000127 -0.000000391 -0.000001107 29 6 -0.000000253 0.000001466 -0.000000571 30 6 -0.000000110 0.000000823 -0.000000775 31 6 -0.000000209 0.000001404 -0.000000628 32 1 0.000000252 -0.000001001 -0.000001488 33 1 0.000000151 -0.000001084 0.000001086 34 1 0.000000308 -0.000001865 0.000000728 35 1 -0.000000196 0.000001517 -0.000001794 36 1 -0.000000108 0.000001153 -0.000002044 37 1 0.000000037 0.000000523 -0.000002998 38 1 -0.000000271 0.000001146 0.000001381 39 1 -0.000000416 0.000002150 0.000000610 40 1 0.000000207 -0.000001131 -0.000000245 41 1 -0.000000506 0.000002593 0.000000653 42 1 0.000000297 -0.000002227 0.000002666 43 1 0.000000579 -0.000002790 -0.000001656 44 1 -0.000000361 0.000000885 0.000004583 45 1 0.000000409 -0.000001866 -0.000001630 46 1 -0.000000230 0.000001393 -0.000000529 47 1 0.000000231 -0.000000879 -0.000001330 48 1 -0.000000427 0.000002401 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004583 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000019 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= -4.18D-11 DEPred=-2.80D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.82317747D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 -0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04260 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2.10757 A59 2.25335 0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 -0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 -0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 -0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 0.00000 0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 -0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 -0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 -0.00000 0.00000 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0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.064943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709249 2.571364 2 9 0 -3.564337 -1.101400 1.742712 3 9 0 -7.000648 -1.092420 -1.427765 4 8 0 -0.861640 0.273355 -1.259773 5 7 0 -2.120115 2.033934 0.719890 6 7 0 1.546560 -1.026230 0.237130 7 7 0 -1.816573 2.732728 -0.393757 8 7 0 -3.499054 3.732968 0.722394 9 7 0 8.638088 0.955643 -1.671419 10 6 0 -1.551099 -0.214855 -0.139019 11 6 0 -0.886719 -1.567957 0.262907 12 6 0 -1.421564 0.801590 1.018310 13 6 0 -3.028169 -0.455067 -0.473509 14 6 0 -0.802794 -2.519033 -0.932075 15 6 0 0.476097 -1.389247 0.874507 16 6 0 -3.962145 -0.883094 0.470030 17 6 0 -3.505821 -0.255400 -1.770192 18 6 0 2.646863 -0.972223 1.061825 19 6 0 -5.298107 -1.104236 0.181625 20 6 0 -4.838126 -0.464437 -2.111038 21 6 0 -3.125370 2.640804 1.368324 22 6 0 2.399014 -1.310546 2.369016 23 6 0 -5.713726 -0.885734 -1.123084 24 6 0 3.941213 -0.567678 0.495448 25 6 0 -2.673287 3.739749 -0.348515 26 6 0 5.121314 -0.598846 1.252642 27 6 0 4.005430 -0.137085 -0.837323 28 6 0 6.329455 -0.207834 0.701083 29 6 0 5.208916 0.255567 -1.400089 30 6 0 6.380274 0.223307 -0.632153 31 6 0 7.625045 0.627014 -1.205575 32 1 0 -1.531934 -2.012258 1.027358 33 1 0 -0.362470 1.029551 1.164193 34 1 0 -1.834816 0.404874 1.945674 35 1 0 -0.143709 -2.105424 -1.696723 36 1 0 -1.792602 -2.678729 -1.367364 37 1 0 -0.405871 -3.486440 -0.613728 38 1 0 -1.052410 1.228951 -1.322036 39 1 0 -2.797160 0.066064 -2.525139 40 1 0 -5.986650 -1.434928 0.949947 41 1 0 -5.197073 -0.306489 -3.121720 42 1 0 -3.540257 2.262325 2.292262 43 1 0 3.081812 -1.342815 3.205992 44 1 0 -2.693225 4.502189 -1.115116 45 1 0 5.103081 -0.937884 2.283182 46 1 0 3.093040 -0.114539 -1.422646 47 1 0 7.237077 -0.236551 1.294447 48 1 0 5.248665 0.588831 -2.431731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603961 4.267252 6.291342 0.000000 5 N 5.065613 3.600314 6.181110 2.932995 0.000000 6 N 2.560129 5.328574 8.708101 3.119145 4.800225 7 N 5.924158 4.724375 6.524996 2.776759 1.349319 8 N 7.146079 4.941297 6.337879 4.780571 2.188195 9 N 9.347201 12.836935 15.774156 9.533090 11.073391 10 C 3.855025 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361182 2.389480 3.834543 12 C 3.663264 2.955944 6.379399 2.404623 1.447652 13 C 5.009697 2.369991 4.134902 2.417159 2.905837 14 C 3.915621 4.097596 6.379210 2.812166 5.019345 15 C 1.747908 4.142674 7.828811 3.018102 4.299115 16 C 5.222581 1.351158 3.588586 3.733996 3.458982 17 C 6.249026 3.613811 3.609941 2.744413 3.655371 18 C 2.535927 6.249744 9.964285 4.387581 5.646058 19 C 6.528531 2.333015 2.342845 4.863911 4.498608 20 C 7.393880 4.108485 2.353237 4.132969 4.652268 21 C 5.946973 3.786417 6.064063 4.199545 1.341379 22 C 1.711330 5.999796 10.139861 5.129202 5.858983 23 C 7.487971 3.588757 1.338551 4.990482 4.983479 24 C 3.976784 7.627176 11.121979 5.182232 6.599882 25 C 7.065160 5.348264 6.575766 4.016011 2.087414 26 C 4.701655 8.713970 12.424579 6.547419 7.723577 27 C 4.970655 8.055300 11.063230 4.902581 6.682854 28 C 6.075740 9.988523 13.527976 7.469160 8.741917 29 C 6.288126 9.417459 12.283781 6.072203 7.834002 30 C 6.762372 10.309711 13.468973 7.269232 8.795624 31 C 8.187136 11.699662 14.728093 8.494224 10.032695 32 H 2.769454 2.339243 6.064698 3.302164 4.100263 33 H 3.272973 3.889420 7.435484 2.587781 2.072560 34 H 3.395205 2.302455 6.348843 3.352500 2.058586 35 H 4.378026 4.953633 6.936579 2.522884 5.184639 36 H 4.785779 3.911469 5.444609 3.097268 5.164599 37 H 3.825261 4.606206 7.062936 3.842026 5.932259 38 H 5.199030 4.597064 6.386038 0.976439 2.440790 39 H 6.456627 4.490666 4.496179 2.321715 3.855012 40 H 6.931664 2.570470 2.607493 5.836679 5.199618 41 H 8.349396 5.192342 2.596162 4.753845 5.450066 42 H 5.850893 3.408406 6.088286 4.873186 2.131038 43 H 2.446997 6.809609 11.099118 6.172996 6.681555 44 H 8.000506 6.350294 7.067623 4.610712 3.128576 45 H 4.433104 8.685792 12.660776 7.042551 7.965559 46 H 4.898830 7.437342 10.140947 3.976994 6.031863 47 H 6.776344 10.845250 14.520873 8.507247 9.645841 48 H 7.111681 9.897064 12.404847 6.229674 8.143706 6 7 8 9 10 6 N 0.000000 7 N 5.083153 0.000000 8 N 6.952961 2.253224 0.000000 9 N 7.606586 10.681310 12.678884 0.000000 10 C 3.224176 2.970456 4.485740 10.370046 0.000000 11 C 2.492986 4.448790 5.927498 10.041520 1.560074 12 C 3.572245 2.424718 3.605066 10.414173 1.545752 13 C 4.664695 3.411212 4.380817 11.812140 1.533402 14 C 3.019100 5.375734 7.006753 10.087134 2.549144 15 C 1.297660 4.884210 6.485526 8.865571 2.552637 16 C 5.515483 4.292293 4.646092 12.912499 2.575000 17 C 5.490908 3.698248 4.703202 12.204545 2.546233 18 C 1.376119 5.980605 7.747666 6.861638 4.431537 19 C 6.845336 5.212911 5.189178 14.208955 3.864437 20 C 6.825959 4.722362 5.238288 13.557959 3.841314 21 C 6.045963 2.196891 1.322757 12.266163 3.592380 22 C 2.313537 6.461591 7.933196 7.770893 4.805640 23 C 7.387941 5.367773 5.444536 14.479845 4.329656 24 C 2.451807 6.695928 8.596780 5.392259 5.540083 25 C 6.392546 1.322913 1.352326 11.723845 4.116077 26 C 3.740694 7.870469 9.662118 4.830556 6.826805 27 C 2.826849 6.506020 8.586461 4.832317 5.600777 28 C 4.874537 8.729453 10.589144 3.508878 7.925211 29 C 4.211454 7.517082 9.613844 3.510406 6.892706 30 C 5.067721 8.575682 10.571360 2.591161 7.958760 31 C 6.462399 9.707586 11.709381 1.162439 9.276202 32 H 3.327737 4.961399 6.080311 10.932575 2.142769 33 H 2.954670 2.728083 4.164350 9.436959 2.158644 34 H 4.049800 3.300329 3.916926 11.093621 2.193285 35 H 2.785939 5.282415 7.155228 9.300040 2.825145 36 H 4.056496 5.498396 6.956215 11.049906 2.763663 37 H 3.254010 6.380949 7.966985 10.131338 3.498595 38 H 3.777762 1.925355 4.054117 9.700646 1.932045 39 H 5.262237 3.551822 4.948264 11.501526 2.706502 40 H 7.577888 6.046854 5.739953 15.048899 4.727424 41 H 7.568123 5.301547 5.829039 13.968108 4.711478 42 H 6.396395 3.225999 2.151504 12.873628 4.000537 43 H 3.357286 7.318635 8.674078 7.742367 5.824540 44 H 7.097025 2.102349 2.148838 11.886384 4.950527 45 H 4.104019 8.277741 9.912095 5.632104 7.118142 46 H 2.444921 5.768001 7.928443 5.652853 4.819314 47 H 5.841532 9.676529 11.460751 3.490060 8.904343 48 H 4.841160 7.659453 9.816144 3.492966 7.220751 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901994 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824093 4.485285 17 C 3.565948 3.638282 1.396210 3.623923 4.912811 18 C 3.671426 4.438514 5.901753 4.274154 2.218382 19 C 4.436438 4.399977 2.450151 4.842500 5.822607 20 C 4.739935 4.802972 2.440806 4.679233 6.165202 21 C 4.893586 2.531437 3.603640 6.108200 5.427314 22 C 3.911266 4.569721 6.185961 4.754916 2.436670 23 C 5.068175 5.084809 2.796362 5.178938 6.523634 24 C 4.935945 5.559466 7.037318 5.324585 3.581297 25 C 5.633597 3.473874 4.211657 6.558326 6.141743 26 C 6.165648 6.695177 8.331527 6.599634 4.727130 27 C 5.214502 5.811777 7.050177 5.366720 4.117580 28 C 7.356297 7.822907 9.434295 7.673189 5.973911 29 C 6.576288 7.078846 8.319442 6.637627 5.502615 30 C 7.537835 7.995444 9.434202 7.694599 6.303147 31 C 8.912041 9.317579 10.733024 9.000050 7.713592 32 H 1.094573 2.816026 2.629860 2.151242 2.108007 33 H 2.798964 1.093128 3.462963 4.144957 2.576372 34 H 2.760916 1.090029 2.831261 4.230336 3.115540 35 H 2.163581 4.177925 3.541192 1.090941 2.740127 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743808 39 H 3.754066 3.871601 2.129349 3.632915 4.938596 40 H 5.147720 5.083965 3.426217 5.620467 6.463349 41 H 5.623713 5.711581 3.426257 5.385125 7.023322 42 H 5.082383 2.871508 3.911003 6.383685 5.610269 43 H 4.945875 5.446543 7.187399 5.796314 3.496817 44 H 6.481442 4.456799 5.009815 7.273568 6.979414 45 H 6.352654 6.869983 8.599400 6.907769 4.857682 46 H 4.559824 5.213369 6.203710 4.604321 3.708123 47 H 8.296552 8.725024 10.418670 8.649084 6.871383 48 H 7.039584 7.512657 8.569151 6.966200 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636049 6.810996 0.000000 19 C 1.384513 2.782517 7.994668 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731619 4.287543 6.816640 4.489362 4.968100 22 C 6.652308 7.287897 1.372822 8.004556 8.553536 23 C 2.367711 2.385564 8.641803 1.386632 1.385719 24 C 7.909690 7.790311 1.469619 9.260205 9.158669 25 C 4.868455 4.321516 7.245394 5.534883 5.046603 26 C 9.121541 9.147837 2.509727 10.486507 10.512985 27 C 8.108511 7.569883 2.479904 9.409008 8.940805 28 C 10.316317 10.141110 3.778348 11.673627 11.519060 29 C 9.428799 8.737545 3.759335 10.712068 10.097866 30 C 10.459664 9.962890 4.270505 11.781731 11.336340 31 C 11.804705 11.180055 5.699207 13.112186 12.543595 32 H 2.737069 3.848254 4.306414 3.965328 4.814165 33 H 4.134940 4.488025 3.615751 5.466169 5.743747 34 H 2.891698 4.127454 4.771061 4.169373 5.121765 35 H 4.557342 3.838200 4.084241 5.576592 4.990195 36 H 3.362624 2.994981 5.340596 4.143303 3.838145 37 H 4.538615 4.624577 4.295108 5.499222 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221579 39 H 3.350989 1.084197 6.601646 3.866640 2.149059 40 H 2.152548 3.865870 8.646627 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399808 1.084098 42 H 3.659533 4.779504 7.089198 4.344947 5.339358 43 H 7.570612 8.327172 2.219003 8.912169 9.579550 44 H 5.755356 4.870739 7.951402 6.316562 5.500894 45 H 9.244936 9.539854 2.743337 10.612677 10.879380 46 H 7.344966 6.609508 2.665950 8.600263 7.968670 47 H 11.248122 11.171491 4.654609 12.614360 12.548298 48 H 9.768613 8.819942 4.627223 10.996841 10.146703 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034201 8.842612 0.000000 24 C 7.809793 2.537812 9.794827 0.000000 25 C 2.087964 7.656285 5.589215 7.938376 0.000000 26 C 8.860955 3.027165 11.096147 1.402481 9.063273 27 C 7.964286 3.773353 9.752135 1.402074 7.737832 28 C 9.897155 4.409801 12.199400 2.423938 9.886073 29 C 9.100208 4.955241 10.985600 2.424430 8.681846 30 C 10.010169 5.216335 12.154663 2.801100 9.716624 31 C 11.236179 6.621423 13.424531 4.229822 10.792558 32 H 4.930140 4.212458 4.835374 5.685514 6.023396 33 H 3.204907 3.814898 6.126655 4.638970 3.869540 34 H 2.645420 4.587723 5.111643 6.034196 4.133730 35 H 6.388388 4.860814 5.730776 4.884349 6.510183 36 H 6.128433 5.779456 4.318532 6.387741 6.558241 37 H 6.990517 4.636665 5.932658 5.352250 7.578214 38 H 3.678115 5.655550 5.122435 5.609580 3.143103 39 H 4.679323 7.269665 3.373134 7.411561 4.271885 40 H 4.997355 8.505798 2.161842 9.976029 6.280260 41 H 5.756647 9.426391 2.144062 9.831601 5.516539 42 H 1.081221 6.931540 5.128239 8.198162 3.147717 43 H 7.601010 1.080640 9.813833 2.947280 8.460978 44 H 3.133524 8.476908 6.176829 8.503719 1.081383 45 H 9.019500 2.730974 11.340577 2.164021 9.448702 46 H 7.351874 4.035939 8.845541 2.145650 7.018534 47 H 10.754763 5.070997 13.190496 3.407457 10.803962 48 H 9.422074 5.897060 11.138264 3.408126 8.776411 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136425 8.072413 7.514957 8.387775 33 H 5.721135 4.944255 6.821104 6.181822 7.024349 34 H 7.062258 6.492092 8.281289 7.799396 8.611960 35 H 6.220048 4.672075 7.159063 5.857718 7.008471 36 H 7.680663 6.352801 8.737941 7.591602 8.703922 37 H 6.509325 5.543262 7.605433 6.793145 7.733973 38 H 6.934312 5.261440 7.787766 6.337016 7.532069 39 H 8.798634 7.011792 9.683937 8.086959 9.371949 40 H 11.143497 10.233299 12.379586 11.563786 12.577504 41 H 11.211138 9.483313 12.144316 10.562410 11.853843 42 H 9.180955 8.514040 10.297804 9.706110 10.541667 43 H 2.920383 4.319173 4.255578 5.319340 5.297542 44 H 9.627765 8.153037 10.338842 8.975458 10.043429 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341356 3.261743 0.000000 34 H 9.973399 2.603376 1.780094 0.000000 35 H 8.249909 3.058834 4.249796 4.735873 0.000000 36 H 9.982294 2.499365 4.712260 4.526214 1.776515 37 H 9.042478 2.476771 4.853561 4.871832 1.774489 38 H 8.699087 4.031753 2.587878 3.459652 3.476231 39 H 10.520375 4.305862 4.524068 4.585746 3.527384 40 H 13.934710 4.492638 6.144181 4.649094 6.449371 41 H 12.998067 5.792904 6.597533 6.122850 5.550069 42 H 11.814105 4.889315 3.590350 2.545345 6.820981 43 H 6.631977 5.145994 4.654046 5.368058 5.917954 44 H 11.022335 6.955344 4.763076 5.185874 7.106255 45 H 4.580462 6.837748 5.915672 7.074696 6.688169 46 H 4.597401 5.567247 4.465560 5.991588 3.809893 47 H 2.673270 8.950979 7.705393 9.117826 8.180207 48 H 2.674341 8.044096 6.679052 8.328938 6.072640 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977424 4.811925 0.000000 39 H 3.143798 4.689567 2.417419 0.000000 40 H 4.950456 6.148079 6.050197 4.949954 0.000000 41 H 4.505076 6.273574 4.772281 2.500857 4.298288 42 H 6.392275 7.163620 4.507816 5.346317 4.632098 43 H 6.816170 5.599047 6.648971 8.330253 9.345332 44 H 7.241571 8.324757 3.667312 4.655983 7.096513 45 H 7.994215 6.725755 7.455390 9.302777 11.180639 46 H 5.517936 4.926098 4.358881 5.995212 9.476993 47 H 9.725460 8.521594 8.815286 10.740890 13.282384 48 H 7.835131 7.203246 6.429986 8.063332 11.906454 41 42 43 44 45 41 H 0.000000 42 H 6.217318 0.000000 43 H 10.471574 7.594982 0.000000 44 H 5.780926 4.164694 9.283701 0.000000 45 H 11.649240 9.216763 2.258556 10.095801 0.000000 46 H 8.464612 7.965592 4.788850 7.408753 4.295500 47 H 13.195283 11.108148 4.705746 11.263771 2.454263 48 H 10.506718 10.117403 6.341170 8.951059 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758248 0.0625999 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7315696217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2839 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2452 940. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000477 -0.000002271 -0.000001626 2 9 0.000000341 -0.000001731 -0.000000377 3 9 -0.000000179 0.000000985 0.000000268 4 8 -0.000000204 0.000001078 0.000000443 5 7 -0.000000020 -0.000000784 0.000002293 6 7 0.000000247 -0.000000045 -0.000001155 7 7 -0.000000117 0.000000239 0.000002759 8 7 -0.000000023 -0.000000791 0.000004085 9 7 -0.000000270 0.000001877 -0.000000491 10 6 0.000000016 0.000000071 0.000000104 11 6 0.000000052 -0.000000257 -0.000001179 12 6 0.000000146 -0.000000957 0.000001064 13 6 -0.000000108 0.000000280 0.000000131 14 6 -0.000000031 0.000000750 -0.000002101 15 6 0.000000138 -0.000000910 -0.000001145 16 6 0.000000078 -0.000000640 -0.000000023 17 6 -0.000000262 0.000001430 0.000000464 18 6 0.000000147 -0.000000907 -0.000001257 19 6 0.000000195 -0.000000397 0.000000068 20 6 -0.000000328 0.000001692 0.000000460 21 6 0.000000122 -0.000001379 0.000002992 22 6 0.000000504 -0.000002068 -0.000001511 23 6 -0.000000223 0.000000765 0.000000102 24 6 0.000000128 -0.000000277 -0.000001085 25 6 -0.000000261 0.000000168 0.000003962 26 6 0.000000152 -0.000000982 -0.000001297 27 6 -0.000000167 0.000000905 -0.000000653 28 6 0.000000147 -0.000000439 -0.000000990 29 6 -0.000000379 0.000001481 -0.000000620 30 6 -0.000000148 0.000000820 -0.000000771 31 6 -0.000000136 0.000001419 -0.000000669 32 1 0.000000236 -0.000000987 -0.000001486 33 1 0.000000152 -0.000001095 0.000001087 34 1 0.000000302 -0.000001877 0.000000727 35 1 -0.000000191 0.000001524 -0.000001796 36 1 -0.000000109 0.000001158 -0.000002043 37 1 0.000000032 0.000000525 -0.000002989 38 1 -0.000000268 0.000001128 0.000001385 39 1 -0.000000419 0.000002141 0.000000616 40 1 0.000000184 -0.000001131 -0.000000243 41 1 -0.000000514 0.000002587 0.000000655 42 1 0.000000279 -0.000002245 0.000002705 43 1 0.000000567 -0.000002793 -0.000001670 44 1 -0.000000353 0.000000862 0.000004591 45 1 0.000000427 -0.000001882 -0.000001658 46 1 -0.000000212 0.000001415 -0.000000518 47 1 0.000000263 -0.000000892 -0.000001345 48 1 -0.000000409 0.000002432 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004591 RMS 0.000001254 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 0.000000034 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 5.05D-11 DEPred=-1.06D-12 R=-4.74D+01 Trust test=-4.74D+01 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.58919590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 0.00000 0.00000 -0.00000 -0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000423 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-2.617858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709291 2.571364 2 9 0 -3.564331 -1.101370 1.742727 3 9 0 -7.000661 -1.092414 -1.427729 4 8 0 -0.861640 0.273314 -1.259797 5 7 0 -2.120083 2.033936 0.719849 6 7 0 1.546549 -1.026235 0.237136 7 7 0 -1.816543 2.732707 -0.393813 8 7 0 -3.498988 3.732998 0.722350 9 7 0 8.638058 0.955735 -1.671386 10 6 0 -1.551097 -0.214872 -0.139031 11 6 0 -0.886728 -1.567974 0.262914 12 6 0 -1.421546 0.801588 1.018283 13 6 0 -3.028171 -0.455078 -0.473508 14 6 0 -0.802811 -2.519068 -0.932053 15 6 0 0.476090 -1.389266 0.874512 16 6 0 -3.962145 -0.883081 0.470044 17 6 0 -3.505829 -0.255429 -1.770191 18 6 0 2.646855 -0.972239 1.061828 19 6 0 -5.298110 -1.104217 0.181650 20 6 0 -4.838138 -0.464460 -2.111026 21 6 0 -3.125316 2.640836 1.368289 22 6 0 2.399013 -1.310583 2.369015 23 6 0 -5.713736 -0.885734 -1.123060 24 6 0 3.941201 -0.567677 0.495455 25 6 0 -2.673236 3.739747 -0.348572 26 6 0 5.121319 -0.598936 1.252619 27 6 0 4.005396 -0.136972 -0.837281 28 6 0 6.329455 -0.207900 0.701067 29 6 0 5.208877 0.255703 -1.400041 30 6 0 6.380252 0.223356 -0.632133 31 6 0 7.625018 0.627087 -1.205548 32 1 0 -1.531947 -2.012256 1.027372 33 1 0 -0.362447 1.029538 1.164159 34 1 0 -1.834798 0.404889 1.945652 35 1 0 -0.143716 -2.105480 -1.696704 36 1 0 -1.792618 -2.678757 -1.367344 37 1 0 -0.405903 -3.486476 -0.613689 38 1 0 -1.052402 1.228910 -1.322074 39 1 0 -2.797170 0.066017 -2.525148 40 1 0 -5.986652 -1.434891 0.949981 41 1 0 -5.197090 -0.306526 -3.121709 42 1 0 -3.540197 2.262379 2.292239 43 1 0 3.081814 -1.342856 3.205989 44 1 0 -2.693170 4.502175 -1.115185 45 1 0 5.103101 -0.938068 2.283129 46 1 0 3.092993 -0.114360 -1.422581 47 1 0 7.237090 -0.236687 1.294406 48 1 0 5.248610 0.589055 -2.431655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603981 4.267253 6.291343 0.000000 5 N 5.065642 3.600316 6.181116 2.932996 0.000000 6 N 2.560129 5.328559 8.708098 3.119137 4.800193 7 N 5.924189 4.724374 6.524999 2.776758 1.349319 8 N 7.146105 4.941311 6.337914 4.780577 2.188195 9 N 9.347199 12.836905 15.774151 9.533067 11.073306 10 C 3.855042 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094692 6.361180 2.389481 3.834541 12 C 3.663291 2.955943 6.379400 2.404624 1.447652 13 C 5.009705 2.369991 4.134902 2.417160 2.905841 14 C 3.915605 4.097598 6.379215 2.812166 5.019346 15 C 1.747907 4.142666 7.828809 3.018107 4.299110 16 C 5.222583 1.351158 3.588585 3.733997 3.458986 17 C 6.249034 3.613811 3.609941 2.744414 3.655377 18 C 2.535926 6.249730 9.964281 4.387583 5.646037 19 C 6.528529 2.333015 2.342845 4.863911 4.498613 20 C 7.393884 4.108485 2.353237 4.132970 4.652275 21 C 5.946998 3.786429 6.064089 4.199551 1.341379 22 C 1.711330 5.999789 10.139859 5.129217 5.858991 23 C 7.487972 3.588757 1.338550 4.990483 4.983485 24 C 3.976784 7.627156 11.121975 5.182225 6.599841 25 C 7.065189 5.348270 6.575786 4.016014 2.087413 26 C 4.701655 8.713963 12.424580 6.547431 7.723584 27 C 4.970652 8.055264 11.063219 4.902540 6.682738 28 C 6.075740 9.988511 13.527976 7.469164 8.741903 29 C 6.288123 9.417420 12.283770 6.072162 7.833881 30 C 6.762370 10.309684 13.468967 7.269213 8.795553 31 C 8.187134 11.699633 14.728087 8.494202 10.032615 32 H 2.769452 2.339237 6.064690 3.302164 4.100261 33 H 3.273004 3.889417 7.435485 2.587785 2.072561 34 H 3.395231 2.302450 6.348839 3.352500 2.058586 35 H 4.378009 4.953638 6.936595 2.522888 5.184642 36 H 4.785768 3.911478 5.444616 3.097259 5.164599 37 H 3.825234 4.606201 7.062934 3.842028 5.932258 38 H 5.199055 4.597064 6.386039 0.976439 2.440791 39 H 6.456637 4.490666 4.496179 2.321715 3.855017 40 H 6.931660 2.570472 2.607491 5.836680 5.199623 41 H 8.349401 5.192342 2.596162 4.753846 5.450074 42 H 5.850914 3.408424 6.088317 4.873193 2.131038 43 H 2.446998 6.809602 11.099115 6.173012 6.681567 44 H 8.000536 6.350299 7.067643 4.610714 3.128575 45 H 4.433103 8.685797 12.660780 7.042578 7.965616 46 H 4.898827 7.437293 10.140931 3.976922 6.031695 47 H 6.776345 10.845246 14.520877 8.507261 9.645855 48 H 7.111679 9.897016 12.404832 6.229615 8.143543 6 7 8 9 10 6 N 0.000000 7 N 5.083123 0.000000 8 N 6.952926 2.253224 0.000000 9 N 7.606587 10.681222 12.678763 0.000000 10 C 3.224163 2.970454 4.485747 10.370020 0.000000 11 C 2.492987 4.448787 5.927502 10.041522 1.560074 12 C 3.572214 2.424718 3.605066 10.414111 1.545752 13 C 4.664687 3.411212 4.380835 11.812121 1.533402 14 C 3.019113 5.375733 7.006764 10.087164 2.549144 15 C 1.297660 4.884208 6.485521 8.865571 2.552638 16 C 5.515473 4.292294 4.646112 12.912478 2.575001 17 C 5.490905 3.698251 4.703228 12.204535 2.546234 18 C 1.376119 5.980589 7.747637 6.861637 4.431531 19 C 6.845328 5.212913 5.189205 14.208938 3.864438 20 C 6.825957 4.722366 5.238320 13.557954 3.841315 21 C 6.045928 2.196892 1.322757 12.266057 3.592388 22 C 2.313537 6.461604 7.933198 7.770890 4.805647 23 C 7.387937 5.367777 5.444569 14.479836 4.329657 24 C 2.451807 6.695890 8.596725 5.392259 5.540070 25 C 6.392514 1.322913 1.352326 11.723734 4.116079 26 C 3.740691 7.870483 9.662117 4.830555 6.826809 27 C 2.826852 6.505898 8.586320 4.832318 5.600736 28 C 4.874535 8.729446 10.589118 3.508878 7.925208 29 C 4.211456 7.516952 9.613689 3.510407 6.892665 30 C 5.067721 8.575610 10.571263 2.591161 7.958737 31 C 6.462399 9.707504 11.709269 1.162439 9.276176 32 H 3.327739 4.961395 6.080315 10.932579 2.142768 33 H 2.954630 2.728087 4.164346 9.436888 2.158644 34 H 4.049772 3.300329 3.916926 11.093562 2.193284 35 H 2.785947 5.282417 7.155242 9.300066 2.825149 36 H 4.056504 5.498389 6.956229 11.049932 2.763660 37 H 3.254038 6.380948 7.966993 10.131397 3.498595 38 H 3.777746 1.925353 4.054122 9.700601 1.932044 39 H 5.262236 3.551824 4.948286 11.501520 2.706501 40 H 7.577880 6.046856 5.739980 15.048881 4.727425 41 H 7.568123 5.301552 5.829073 13.968109 4.711479 42 H 6.396360 3.225999 2.151504 12.873521 4.000546 43 H 3.357286 7.318654 8.674082 7.742362 5.824549 44 H 7.096993 2.102348 2.148839 11.886267 4.950529 45 H 4.104012 8.277807 9.912155 5.632104 7.118161 46 H 2.444927 5.767816 7.928247 5.652854 4.819250 47 H 5.841529 9.676552 11.460760 3.490058 8.904350 48 H 4.841164 7.659271 9.815936 3.492967 7.220695 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900436 3.069617 0.000000 15 C 1.504414 2.901988 3.869072 2.485099 0.000000 16 C 3.157557 3.097309 1.394914 3.824097 4.485281 17 C 3.565948 3.638284 1.396210 3.623927 4.912812 18 C 3.671426 4.438496 5.901748 4.274159 2.218382 19 C 4.436436 4.399977 2.450150 4.842505 5.822602 20 C 4.739934 4.802974 2.440806 4.679237 6.165203 21 C 4.893589 2.531437 3.603656 6.108209 5.427308 22 C 3.911266 4.569728 6.185964 4.754909 2.436670 23 C 5.068173 5.084811 2.796362 5.178943 6.523633 24 C 4.935946 5.559432 7.037308 5.324599 3.581296 25 C 5.633598 3.473873 4.211667 6.558331 6.141740 26 C 6.165644 6.695181 8.331530 6.599622 4.727127 27 C 5.214506 5.811688 7.050149 5.366770 4.117582 28 C 7.356295 7.822896 9.434294 7.673187 5.973910 29 C 6.576292 7.078756 8.319413 6.637677 5.502616 30 C 7.537836 7.995391 9.434186 7.694624 6.303147 31 C 8.912042 9.317521 10.733006 9.000077 7.713592 32 H 1.094573 2.816024 2.629854 2.151243 2.108008 33 H 2.798960 1.093128 3.462964 4.144952 2.576364 34 H 2.760911 1.090029 2.831257 4.230332 3.115532 35 H 2.163581 4.177924 3.541203 1.090941 2.740123 36 H 2.170765 4.235766 2.696346 1.093023 3.440312 37 H 2.163395 4.699187 4.010651 1.093055 2.718629 38 H 3.219036 2.407518 2.731216 3.776474 3.743812 39 H 3.754065 3.871603 2.129348 3.632917 4.938600 40 H 5.147718 5.083965 3.426218 5.620472 6.463344 41 H 5.623713 5.711583 3.426258 5.385130 7.023324 42 H 5.082387 2.871508 3.911023 6.383697 5.610261 43 H 4.945876 5.446554 7.187403 5.796307 3.496818 44 H 6.481442 4.456799 5.009823 7.273572 6.979412 45 H 6.352645 6.870026 8.599413 6.907731 4.857675 46 H 4.559832 5.213237 6.203667 4.604403 3.708127 47 H 8.296549 8.725035 10.418676 8.649069 6.871381 48 H 7.039592 7.512538 8.569111 6.966271 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636040 6.810996 0.000000 19 C 1.384513 2.782516 7.994660 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731638 4.287564 6.816611 4.489385 4.968125 22 C 6.652306 7.287903 1.372822 8.004552 8.553540 23 C 2.367712 2.385564 8.641799 1.386633 1.385719 24 C 7.909677 7.790308 1.469619 9.260195 9.158667 25 C 4.868465 4.321532 7.245372 5.534897 5.046622 26 C 9.121539 9.147844 2.509727 10.486504 10.512991 27 C 8.108483 7.569865 2.479903 9.408986 8.940793 28 C 10.316311 10.141114 3.778348 11.673622 11.519064 29 C 9.428769 8.737527 3.759335 10.712045 10.097854 30 C 10.459645 9.962882 4.270504 11.781716 11.336336 31 C 11.804684 11.180046 5.699206 13.112169 12.543590 32 H 2.737062 3.848248 4.306415 3.965320 4.814158 33 H 4.134940 4.488028 3.615727 5.466168 5.743751 34 H 2.891693 4.127451 4.771042 4.169368 5.121763 35 H 4.557351 3.838215 4.084240 5.576605 4.990212 36 H 3.362632 2.994979 5.340600 4.143311 3.838146 37 H 4.538612 4.624576 4.295122 5.499219 5.569498 38 H 4.017312 2.902305 4.920625 5.072545 4.221581 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646618 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659557 4.779527 7.089166 4.344975 5.339386 43 H 7.570610 8.327179 2.219003 8.912165 9.579555 44 H 5.755365 4.870753 7.951381 6.316576 5.500914 45 H 9.244943 9.539868 2.743335 10.612681 10.879390 46 H 7.344926 6.609477 2.665949 8.600232 7.968649 47 H 11.248123 11.171501 4.654610 12.614360 12.548306 48 H 9.768575 8.819915 4.627223 10.996811 10.146684 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034227 8.842611 0.000000 24 C 7.809741 2.537811 9.794822 0.000000 25 C 2.087964 7.656293 5.589234 7.938328 0.000000 26 C 8.860953 3.027166 11.096148 1.402481 9.063281 27 C 7.964158 3.773350 9.752120 1.402074 7.737695 28 C 9.897130 4.409801 12.199400 2.423938 9.886057 29 C 9.100070 4.955237 10.985584 2.424430 8.681697 30 C 10.010081 5.216333 12.154655 2.801100 9.716536 31 C 11.236081 6.621420 13.424522 4.229821 10.792456 32 H 4.930144 4.212457 4.835366 5.685516 6.023396 33 H 3.204902 3.814906 6.126657 4.638927 3.869539 34 H 2.645420 4.587727 5.111639 6.034163 4.133730 35 H 6.388399 4.860802 5.730791 4.884357 6.510192 36 H 6.128446 5.779451 4.318538 6.387751 6.558245 37 H 6.990522 4.636657 5.932656 5.352280 7.578218 38 H 3.678120 5.655566 5.122437 5.609563 3.143105 39 H 4.679341 7.269675 3.373134 7.411562 4.271900 40 H 4.997377 8.505791 2.161841 9.976017 6.280274 41 H 5.756673 9.426397 2.144062 9.831603 5.516561 42 H 1.081221 6.931535 5.128270 8.198107 3.147717 43 H 7.601013 1.080640 9.813833 2.947278 8.460990 44 H 3.133524 8.476918 6.176847 8.503672 1.081383 45 H 9.019553 2.730977 11.340583 2.164019 9.448768 46 H 7.351696 4.035934 8.845519 2.145650 7.018335 47 H 10.754769 5.070999 13.190500 3.407457 10.803980 48 H 9.421891 5.897056 11.138243 3.408125 8.776203 26 27 28 29 30 26 C 0.000000 27 C 2.413789 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136432 8.072412 7.514964 8.387778 33 H 5.721140 4.944145 6.821090 6.181714 7.024286 34 H 7.062260 6.492011 8.281277 7.799313 8.611910 35 H 6.220030 4.672126 7.159054 5.857768 7.008491 36 H 7.680650 6.352843 8.737937 7.591644 8.703942 37 H 6.509315 5.543351 7.605439 6.793233 7.734022 38 H 6.934327 5.261367 7.787769 6.336941 7.532032 39 H 8.798645 7.011777 9.683945 8.086942 9.371945 40 H 11.143493 10.233276 12.379579 11.563762 12.577488 41 H 11.211146 9.483307 12.144323 10.562404 11.853844 42 H 9.180947 8.513916 10.297774 9.705976 10.541579 43 H 2.920386 4.319166 4.255577 5.319333 5.297537 44 H 9.627775 8.152896 10.338827 8.975300 10.043338 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787854 0.000000 33 H 8.341288 3.261740 0.000000 34 H 9.973343 2.603372 1.780094 0.000000 35 H 8.249932 3.058834 4.249790 4.735870 0.000000 36 H 9.982318 2.499368 4.712255 4.526212 1.776515 37 H 9.042533 2.476768 4.853557 4.871826 1.774490 38 H 8.699045 4.031752 2.587883 3.459652 3.476236 39 H 10.520369 4.305857 4.524072 4.585744 3.527398 40 H 13.934692 4.492631 6.144181 4.649090 6.449383 41 H 12.998068 5.792897 6.597537 6.122848 5.550087 42 H 11.814006 4.889321 3.590342 2.545344 6.820993 43 H 6.631972 5.145994 4.654058 5.368066 5.917942 44 H 11.022227 6.955343 4.763075 5.185873 7.106264 45 H 4.580463 6.837739 5.915724 7.074735 6.688124 46 H 4.597401 5.567257 4.465400 5.991473 3.809985 47 H 2.673269 8.950976 7.705405 9.117834 8.180185 48 H 2.674341 8.044106 6.678912 8.328830 6.072714 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977416 4.811927 0.000000 39 H 3.143790 4.689567 2.417421 0.000000 40 H 4.950467 6.148075 6.050198 4.949954 0.000000 41 H 4.505075 6.273573 4.772283 2.500857 4.298288 42 H 6.392293 7.163627 4.507820 5.346336 4.632127 43 H 6.816164 5.599037 6.648991 8.330264 9.345326 44 H 7.241572 8.324761 3.667313 4.655997 7.096526 45 H 7.994179 6.725701 7.455434 9.302795 11.180641 46 H 5.518006 4.926231 4.358758 5.995182 9.476962 47 H 9.725444 8.521579 8.815306 10.740903 13.282383 48 H 7.835194 7.203366 6.429879 8.063306 11.906425 41 42 43 44 45 41 H 0.000000 42 H 6.217346 0.000000 43 H 10.471580 7.594978 0.000000 44 H 5.780948 4.164694 9.283715 0.000000 45 H 11.649251 9.216808 2.258568 10.095872 0.000000 46 H 8.464599 7.965425 4.788841 7.408547 4.295499 47 H 13.195294 11.108147 4.705750 11.263792 2.454265 48 H 10.506707 10.117229 6.341161 8.950837 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758236 0.0626004 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322692526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3107 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2813 2586. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 5 cycles NFock= 5 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 0.000000579 -0.000002487 -0.000001585 2 9 0.000000245 -0.000001759 -0.000000316 3 9 -0.000000347 0.000000956 0.000000169 4 8 -0.000000314 0.000001180 0.000000515 5 7 0.000000203 -0.000000817 0.000002263 6 7 -0.000000107 -0.000000458 -0.000000952 7 7 -0.000000454 0.000000378 0.000003231 8 7 -0.000000040 -0.000000782 0.000003798 9 7 -0.000000488 0.000001811 -0.000000445 10 6 -0.000000135 -0.000000055 0.000000323 11 6 0.000000206 -0.000000317 -0.000001300 12 6 0.000000057 -0.000001102 0.000000920 13 6 -0.000000013 0.000000294 0.000000175 14 6 -0.000000094 0.000000905 -0.000001975 15 6 0.000000226 -0.000000487 -0.000001376 16 6 0.000000374 -0.000000520 -0.000000009 17 6 -0.000000240 0.000001465 0.000000436 18 6 0.000000429 -0.000000813 -0.000001138 19 6 -0.000000229 -0.000000433 -0.000000258 20 6 -0.000000318 0.000001705 0.000000383 21 6 0.000000261 -0.000001501 0.000002933 22 6 0.000000319 -0.000001965 -0.000001601 23 6 0.000000098 0.000000771 0.000000488 24 6 0.000000039 -0.000000379 -0.000001129 25 6 -0.000000133 0.000000286 0.000003688 26 6 0.000000238 -0.000000849 -0.000001447 27 6 -0.000000062 0.000000877 -0.000000615 28 6 0.000000007 -0.000000384 -0.000001323 29 6 -0.000000169 0.000001454 -0.000000464 30 6 -0.000000185 0.000000804 -0.000000746 31 6 -0.000000027 0.000001447 -0.000000630 32 1 0.000000328 -0.000001114 -0.000001481 33 1 0.000000146 -0.000001059 0.000001033 34 1 0.000000316 -0.000001822 0.000000825 35 1 -0.000000183 0.000001492 -0.000001835 36 1 -0.000000129 0.000001108 -0.000002072 37 1 0.000000090 0.000000494 -0.000003071 38 1 -0.000000245 0.000001079 0.000001345 39 1 -0.000000438 0.000002171 0.000000555 40 1 0.000000281 -0.000001127 -0.000000180 41 1 -0.000000475 0.000002598 0.000000679 42 1 0.000000268 -0.000002240 0.000002809 43 1 0.000000593 -0.000002782 -0.000001616 44 1 -0.000000443 0.000000937 0.000004643 45 1 0.000000432 -0.000001881 -0.000001513 46 1 -0.000000240 0.000001413 -0.000000585 47 1 0.000000206 -0.000000894 -0.000001300 48 1 -0.000000429 0.000002399 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004643 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000065 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= 4.05D-11 DEPred=-2.62D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.14504155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58922 0.41078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 -0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 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1.98246 -0.00000 -0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 -0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04261 -0.00000 -0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 -0.00000 -0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 -0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 -0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 -0.00000 0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 -0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 -0.00000 -0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 0.00000 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0.00000 -0.72375 D7 1.39851 -0.00000 -0.00000 0.00000 -0.00000 1.39851 D8 3.10329 -0.00000 -0.00000 -0.00000 -0.00001 3.10329 D9 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98960 0.00000 -0.00000 -0.00000 -0.00000 -0.98961 D11 1.09528 -0.00000 -0.00000 -0.00000 -0.00000 1.09528 D12 -3.12680 -0.00000 -0.00000 -0.00000 -0.00000 -3.12681 D13 2.10346 -0.00000 -0.00001 -0.00000 -0.00001 2.10345 D14 -2.09484 -0.00000 -0.00001 -0.00000 -0.00001 -2.09485 D15 -0.03374 -0.00000 -0.00001 -0.00000 -0.00001 -0.03375 D16 -0.00619 0.00000 -0.00000 0.00000 0.00000 -0.00619 D17 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D18 -3.10328 0.00000 0.00000 0.00000 0.00001 -3.10328 D19 0.04555 0.00000 0.00000 0.00000 0.00001 0.04556 D20 -0.00668 -0.00000 -0.00000 -0.00000 -0.00000 -0.00668 D21 -3.12327 -0.00000 -0.00000 0.00000 -0.00000 -3.12327 D22 0.00322 0.00000 0.00000 -0.00000 0.00000 0.00322 D23 -3.13440 0.00000 -0.00000 0.00000 -0.00000 -3.13440 D24 0.00464 0.00000 -0.00000 0.00000 0.00000 0.00464 D25 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D26 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D27 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D28 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D30 -0.91555 0.00000 -0.00000 0.00000 -0.00000 -0.91556 D31 1.25025 0.00000 -0.00000 -0.00000 -0.00000 1.25025 D32 -2.98393 0.00000 -0.00000 -0.00000 -0.00000 -2.98393 D33 -2.98615 0.00000 -0.00000 0.00000 -0.00000 -2.98616 D34 -0.82035 0.00000 -0.00000 0.00000 -0.00000 -0.82035 D35 1.22865 0.00000 -0.00000 0.00000 -0.00000 1.22865 D36 1.18097 -0.00000 -0.00000 -0.00000 -0.00000 1.18097 D37 -2.93641 -0.00000 -0.00000 -0.00000 -0.00000 -2.93641 D38 -0.88741 -0.00000 -0.00000 -0.00000 -0.00000 -0.88741 D39 1.16969 -0.00000 0.00000 -0.00000 0.00000 1.16969 D40 -0.91474 -0.00000 0.00000 0.00000 0.00000 -0.91474 D41 -3.01566 -0.00000 0.00000 0.00000 0.00000 -3.01566 D42 -3.06226 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 0.00000 -0.00078 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 0.00000 -0.00000 0.00162 D122 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 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 0.000028 0.000004 NO Predicted change in Energy=-1.308886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709268 2.571365 2 9 0 -3.564335 -1.101383 1.742721 3 9 0 -7.000655 -1.092418 -1.427746 4 8 0 -0.861640 0.273333 -1.259785 5 7 0 -2.120099 2.033935 0.719867 6 7 0 1.546555 -1.026233 0.237134 7 7 0 -1.816558 2.732717 -0.393788 8 7 0 -3.499022 3.732983 0.722367 9 7 0 8.638073 0.955690 -1.671402 10 6 0 -1.551098 -0.214864 -0.139024 11 6 0 -0.886723 -1.567965 0.262912 12 6 0 -1.421555 0.801590 1.018296 13 6 0 -3.028170 -0.455073 -0.473508 14 6 0 -0.802802 -2.519051 -0.932063 15 6 0 0.476094 -1.389256 0.874511 16 6 0 -3.962145 -0.883087 0.470038 17 6 0 -3.505825 -0.255417 -1.770191 18 6 0 2.646859 -0.972231 1.061827 19 6 0 -5.298109 -1.104227 0.181639 20 6 0 -4.838132 -0.464451 -2.111031 21 6 0 -3.125344 2.640821 1.368303 22 6 0 2.399014 -1.310562 2.369017 23 6 0 -5.713731 -0.885735 -1.123071 24 6 0 3.941207 -0.567678 0.495451 25 6 0 -2.673262 3.739747 -0.348549 26 6 0 5.121318 -0.598902 1.252627 27 6 0 4.005412 -0.137017 -0.837298 28 6 0 6.329458 -0.207878 0.701072 29 6 0 5.208895 0.255647 -1.400061 30 6 0 6.380264 0.223332 -0.632142 31 6 0 7.625032 0.627051 -1.205561 32 1 0 -1.531940 -2.012257 1.027367 33 1 0 -0.362459 1.029545 1.164175 34 1 0 -1.834807 0.404884 1.945663 35 1 0 -0.143713 -2.105452 -1.696712 36 1 0 -1.792610 -2.678745 -1.367352 37 1 0 -0.405886 -3.486458 -0.613706 38 1 0 -1.052406 1.228929 -1.322056 39 1 0 -2.797165 0.066037 -2.525143 40 1 0 -5.986652 -1.434908 0.949966 41 1 0 -5.197081 -0.306511 -3.121714 42 1 0 -3.540229 2.262354 2.292247 43 1 0 3.081813 -1.342831 3.205992 44 1 0 -2.693198 4.502180 -1.115156 45 1 0 5.103094 -0.937998 2.283149 46 1 0 3.093013 -0.114430 -1.422607 47 1 0 7.237087 -0.236639 1.294421 48 1 0 5.248634 0.588964 -2.431686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603970 4.267253 6.291342 0.000000 5 N 5.065628 3.600315 6.181113 2.932995 0.000000 6 N 2.560129 5.328567 8.708100 3.119141 4.800209 7 N 5.924173 4.724375 6.524998 2.776759 1.349319 8 N 7.146093 4.941303 6.337895 4.780573 2.188195 9 N 9.347200 12.836921 15.774154 9.533079 11.073348 10 C 3.855033 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663278 2.955944 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915613 4.097599 6.379213 2.812165 5.019345 15 C 1.747907 4.142671 7.828810 3.018104 4.299113 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249029 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249738 9.964283 4.387582 5.646048 19 C 6.528530 2.333015 2.342845 4.863911 4.498611 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946986 3.786422 6.064075 4.199548 1.341379 22 C 1.711330 5.999794 10.139860 5.129210 5.858988 23 C 7.487972 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627167 11.121977 5.182229 6.599862 25 C 7.065176 5.348267 6.575775 4.016012 2.087414 26 C 4.701655 8.713969 12.424580 6.547427 7.723587 27 C 4.970653 8.055281 11.063224 4.902558 6.682790 28 C 6.075740 9.988519 13.527977 7.469164 8.741915 29 C 6.288124 9.417439 12.283776 6.072181 7.833936 30 C 6.762371 10.309698 13.468970 7.269223 8.795588 31 C 8.187134 11.699648 14.728091 8.494213 10.032655 32 H 2.769453 2.339242 6.064695 3.302164 4.100263 33 H 3.272989 3.889419 7.435485 2.587783 2.072561 34 H 3.395219 2.302453 6.348841 3.352500 2.058586 35 H 4.378018 4.953636 6.936587 2.522884 5.184640 36 H 4.785773 3.911475 5.444613 3.097263 5.164599 37 H 3.825248 4.606206 7.062936 3.842026 5.932258 38 H 5.199042 4.597064 6.386038 0.976439 2.440790 39 H 6.456632 4.490666 4.496179 2.321715 3.855014 40 H 6.931663 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450069 42 H 5.850905 3.408414 6.088300 4.873189 2.131038 43 H 2.446998 6.809606 11.099117 6.173004 6.681561 44 H 8.000522 6.350296 7.067632 4.610713 3.128576 45 H 4.433103 8.685798 12.660779 7.042568 7.965598 46 H 4.898829 7.437316 10.140938 3.976953 6.031767 47 H 6.776344 10.845251 14.520876 8.507257 9.645857 48 H 7.111679 9.897038 12.404839 6.229641 8.143615 6 7 8 9 10 6 N 0.000000 7 N 5.083138 0.000000 8 N 6.952944 2.253224 0.000000 9 N 7.606587 10.681265 12.678823 0.000000 10 C 3.224170 2.970456 4.485743 10.370033 0.000000 11 C 2.492986 4.448788 5.927500 10.041521 1.560074 12 C 3.572230 2.424718 3.605066 10.414141 1.545752 13 C 4.664691 3.411212 4.380825 11.812131 1.533402 14 C 3.019106 5.375733 7.006758 10.087149 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646101 12.912489 2.575000 17 C 5.490906 3.698250 4.703214 12.204540 2.546233 18 C 1.376119 5.980597 7.747653 6.861637 4.431534 19 C 6.845333 5.212912 5.189190 14.208947 3.864438 20 C 6.825958 4.722364 5.238302 13.557957 3.841314 21 C 6.045946 2.196891 1.322757 12.266110 3.592384 22 C 2.313537 6.461598 7.933198 7.770891 4.805644 23 C 7.387939 5.367775 5.444551 14.479841 4.329657 24 C 2.451807 6.695910 8.596754 5.392259 5.540077 25 C 6.392530 1.322913 1.352326 11.723789 4.116078 26 C 3.740692 7.870483 9.662126 4.830555 6.826809 27 C 2.826851 6.505952 8.586383 4.832317 5.600754 28 C 4.874536 8.729455 10.589138 3.508878 7.925211 29 C 4.211455 7.517010 9.613760 3.510406 6.892684 30 C 5.067721 8.575646 10.571311 2.591161 7.958749 31 C 6.462399 9.707544 11.709325 1.162439 9.276189 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954651 2.728085 4.164348 9.436923 2.158644 34 H 4.049787 3.300329 3.916926 11.093591 2.193285 35 H 2.785943 5.282415 7.155234 9.300053 2.825146 36 H 4.056500 5.498393 6.956221 11.049919 2.763662 37 H 3.254022 6.380948 7.966989 10.131367 3.498595 38 H 3.777754 1.925354 4.054119 9.700624 1.932044 39 H 5.262236 3.551823 4.948274 11.501523 2.706502 40 H 7.577885 6.046855 5.739965 15.048890 4.727424 41 H 7.568123 5.301550 5.829054 13.968108 4.711478 42 H 6.396379 3.225999 2.151504 12.873575 4.000541 43 H 3.357286 7.318644 8.674080 7.742364 5.824544 44 H 7.097010 2.102349 2.148838 11.886325 4.950528 45 H 4.104015 8.277785 9.912139 5.632104 7.118155 46 H 2.444925 5.767894 7.928331 5.652853 4.819278 47 H 5.841530 9.676549 11.460767 3.490059 8.904350 48 H 4.841163 7.659350 9.816028 3.492967 7.220720 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824096 4.485284 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438505 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822605 20 C 4.739935 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603647 6.108205 5.427311 22 C 3.911266 4.569725 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523634 24 C 4.935946 5.559449 7.037313 5.324591 3.581296 25 C 5.633597 3.473874 4.211661 6.558328 6.141742 26 C 6.165645 6.695184 8.331530 6.599624 4.727128 27 C 5.214505 5.811728 7.050162 5.366748 4.117581 28 C 7.356296 7.822906 9.434296 7.673185 5.973910 29 C 6.576290 7.078797 8.319427 6.637655 5.502616 30 C 7.537835 7.995418 9.434194 7.694611 6.303147 31 C 8.912042 9.317550 10.733015 9.000063 7.713592 32 H 1.094573 2.816026 2.629858 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576369 34 H 2.760914 1.090029 2.831259 4.230335 3.115536 35 H 2.163581 4.177924 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147720 5.083965 3.426217 5.620471 6.463347 41 H 5.623713 5.711582 3.426257 5.385127 7.023323 42 H 5.082386 2.871509 3.911012 6.383691 5.610266 43 H 4.945876 5.446548 7.187401 5.796311 3.496817 44 H 6.481442 4.456799 5.009818 7.273569 6.979413 45 H 6.352648 6.870013 8.599409 6.907744 4.857677 46 H 4.559829 5.213294 6.203686 4.604369 3.708126 47 H 8.296549 8.725036 10.418675 8.649072 6.871381 48 H 7.039589 7.512590 8.569129 6.966240 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287552 6.816627 4.489372 4.968111 22 C 6.652307 7.287900 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790309 1.469619 9.260201 9.158668 25 C 4.868460 4.321523 7.245384 5.534889 5.046611 26 C 9.121541 9.147842 2.509727 10.486507 10.512989 27 C 8.108496 7.569873 2.479904 9.408997 8.940798 28 C 10.316316 10.141113 3.778348 11.673626 11.519063 29 C 9.428783 8.737535 3.759335 10.712056 10.097859 30 C 10.459655 9.962886 4.270505 11.781724 11.336338 31 C 11.804695 11.180050 5.699206 13.112178 12.543593 32 H 2.737067 3.848251 4.306414 3.965325 4.814161 33 H 4.134940 4.488026 3.615740 5.466169 5.743749 34 H 2.891696 4.127453 4.771052 4.169371 5.121765 35 H 4.557347 3.838207 4.084240 5.576599 4.990203 36 H 3.362629 2.994980 5.340598 4.143308 3.838146 37 H 4.538615 4.624577 4.295114 5.499223 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659544 4.779514 7.089184 4.344960 5.339371 43 H 7.570611 8.327175 2.219003 8.912168 9.579552 44 H 5.755360 4.870745 7.951393 6.316568 5.500903 45 H 9.244942 9.539862 2.743336 10.612681 10.879387 46 H 7.344944 6.609490 2.665950 8.600246 7.968658 47 H 11.248124 11.171497 4.654609 12.614362 12.548304 48 H 9.768592 8.819927 4.627223 10.996825 10.146692 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034212 8.842612 0.000000 24 C 7.809768 2.537811 9.794825 0.000000 25 C 2.087964 7.656290 5.589223 7.938353 0.000000 26 C 8.860961 3.027165 11.096148 1.402481 9.063285 27 C 7.964216 3.773351 9.752127 1.402074 7.737756 28 C 9.897149 4.409801 12.199401 2.423938 9.886072 29 C 9.100133 4.955238 10.985592 2.424430 8.681764 30 C 10.010125 5.216334 12.154659 2.801100 9.716580 31 C 11.236130 6.621421 13.424527 4.229821 10.792507 32 H 4.930143 4.212457 4.835371 5.685515 6.023397 33 H 3.204905 3.814902 6.126656 4.638949 3.869540 34 H 2.645420 4.587725 5.111641 6.034180 4.133730 35 H 6.388392 4.860808 5.730783 4.884352 6.510186 36 H 6.128440 5.779453 4.318535 6.387745 6.558243 37 H 6.990520 4.636660 5.932658 5.352263 7.578215 38 H 3.678117 5.655558 5.122436 5.609572 3.143103 39 H 4.679331 7.269670 3.373134 7.411561 4.271892 40 H 4.997365 8.505795 2.161842 9.976024 6.280266 41 H 5.756658 9.426394 2.144062 9.831602 5.516549 42 H 1.081221 6.931539 5.128253 8.198136 3.147717 43 H 7.601012 1.080641 9.813833 2.947279 8.460984 44 H 3.133524 8.476913 6.176837 8.503696 1.081383 45 H 9.019539 2.730976 11.340581 2.164020 9.448749 46 H 7.351772 4.035936 8.845529 2.145650 7.018420 47 H 10.754776 5.070998 13.190500 3.407457 10.803982 48 H 9.421972 5.897057 11.138252 3.408125 8.776294 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387776 33 H 5.721143 4.944194 6.821101 6.181763 7.024318 34 H 7.062264 6.492048 8.281286 7.799351 8.611935 35 H 6.220036 4.672104 7.159056 5.857746 7.008481 36 H 7.680653 6.352825 8.737936 7.591626 8.703932 37 H 6.509314 5.543310 7.605431 6.793192 7.733996 38 H 6.934323 5.261399 7.787771 6.336975 7.532051 39 H 8.798640 7.011783 9.683942 8.086949 9.371947 40 H 11.143496 10.233287 12.379584 11.563773 12.577496 41 H 11.211143 9.483309 12.144320 10.562407 11.853844 42 H 9.180959 8.513972 10.297796 9.706038 10.541624 43 H 2.920385 4.319168 4.255577 5.319335 5.297539 44 H 9.627778 8.152959 10.338842 8.975371 10.043384 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341322 3.261743 0.000000 34 H 9.973371 2.603376 1.780094 0.000000 35 H 8.249921 3.058834 4.249792 4.735872 0.000000 36 H 9.982306 2.499366 4.712258 4.526214 1.776515 37 H 9.042504 2.476770 4.853559 4.871830 1.774490 38 H 8.699067 4.031752 2.587880 3.459652 3.476232 39 H 10.520372 4.305859 4.524070 4.585745 3.527389 40 H 13.934701 4.492636 6.144181 4.649092 6.449378 41 H 12.998067 5.792901 6.597535 6.122849 5.550077 42 H 11.814056 4.889320 3.590347 2.545345 6.820986 43 H 6.631974 5.145994 4.654052 5.368062 5.917949 44 H 11.022281 6.955345 4.763076 5.185874 7.106257 45 H 4.580463 6.837741 5.915708 7.074723 6.688141 46 H 4.597401 5.567254 4.465468 5.991523 3.809947 47 H 2.673269 8.950976 7.705406 9.117836 8.180192 48 H 2.674341 8.044102 6.678974 8.328878 6.072682 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950463 6.148079 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392284 7.163625 4.507817 5.346326 4.632111 43 H 6.816167 5.599042 6.648980 8.330258 9.345330 44 H 7.241571 8.324758 3.667312 4.655990 7.096519 45 H 7.994191 6.725718 7.455418 9.302788 11.180642 46 H 5.517977 4.926174 4.358810 5.995194 9.476976 47 H 9.725448 8.521579 8.815302 10.740898 13.282385 48 H 7.835167 7.203312 6.429926 8.063317 11.906439 41 42 43 44 45 41 H 0.000000 42 H 6.217331 0.000000 43 H 10.471576 7.594980 0.000000 44 H 5.780935 4.164694 9.283708 0.000000 45 H 11.649246 9.216798 2.258563 10.095850 0.000000 46 H 8.464604 7.965497 4.788844 7.408634 4.295500 47 H 13.195289 11.108157 4.705748 11.263793 2.454264 48 H 10.506711 10.117307 6.341164 8.950934 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319131964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2243. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3420 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2243. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 -0.000002312 -0.000001571 2 9 0.000000322 -0.000001725 -0.000000423 3 9 -0.000000239 0.000000979 0.000000226 4 8 -0.000000220 0.000001125 0.000000500 5 7 0.000000019 -0.000000787 0.000002384 6 7 0.000000021 -0.000000193 -0.000001087 7 7 -0.000000157 0.000000207 0.000002761 8 7 0.000000058 -0.000000940 0.000003990 9 7 -0.000000387 0.000001847 -0.000000455 10 6 -0.000000078 0.000000021 0.000000109 11 6 0.000000114 -0.000000293 -0.000001189 12 6 0.000000120 -0.000001052 0.000000997 13 6 -0.000000105 0.000000263 0.000000270 14 6 -0.000000071 0.000000811 -0.000002040 15 6 0.000000215 -0.000000778 -0.000001307 16 6 0.000000208 -0.000000596 -0.000000037 17 6 -0.000000234 0.000001438 0.000000462 18 6 0.000000259 -0.000000835 -0.000001186 19 6 0.000000085 -0.000000395 -0.000000063 20 6 -0.000000317 0.000001703 0.000000405 21 6 0.000000059 -0.000001263 0.000002942 22 6 0.000000413 -0.000002090 -0.000001529 23 6 -0.000000143 0.000000740 0.000000310 24 6 0.000000087 -0.000000319 -0.000001090 25 6 -0.000000310 0.000000311 0.000004010 26 6 0.000000223 -0.000000940 -0.000001326 27 6 -0.000000131 0.000000904 -0.000000677 28 6 0.000000116 -0.000000406 -0.000001150 29 6 -0.000000275 0.000001484 -0.000000566 30 6 -0.000000190 0.000000793 -0.000000726 31 6 -0.000000023 0.000001452 -0.000000687 32 1 0.000000255 -0.000001022 -0.000001494 33 1 0.000000176 -0.000001077 0.000001062 34 1 0.000000301 -0.000001844 0.000000766 35 1 -0.000000186 0.000001512 -0.000001810 36 1 -0.000000117 0.000001137 -0.000002058 37 1 0.000000055 0.000000515 -0.000003020 38 1 -0.000000261 0.000001137 0.000001353 39 1 -0.000000425 0.000002157 0.000000581 40 1 0.000000219 -0.000001122 -0.000000234 41 1 -0.000000507 0.000002593 0.000000653 42 1 0.000000310 -0.000002251 0.000002704 43 1 0.000000584 -0.000002798 -0.000001641 44 1 -0.000000364 0.000000855 0.000004615 45 1 0.000000420 -0.000001884 -0.000001604 46 1 -0.000000248 0.000001410 -0.000000540 47 1 0.000000231 -0.000000895 -0.000001336 48 1 -0.000000416 0.000002420 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004615 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000028 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= 5.46D-12 DEPred=-1.31D-11 R=-4.17D-01 Trust test=-4.17D-01 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.04228331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63845 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 -0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 -0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 -0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 -0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 -0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 -0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 -0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 -0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 -0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 -0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.499697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709295 2.571363 2 9 0 -3.564329 -1.101365 1.742730 3 9 0 -7.000663 -1.092413 -1.427722 4 8 0 -0.861641 0.273310 -1.259800 5 7 0 -2.120079 2.033936 0.719844 6 7 0 1.546549 -1.026237 0.237137 7 7 0 -1.816540 2.732706 -0.393820 8 7 0 -3.498984 3.732998 0.722341 9 7 0 8.638056 0.955745 -1.671381 10 6 0 -1.551097 -0.214874 -0.139032 11 6 0 -0.886728 -1.567975 0.262914 12 6 0 -1.421543 0.801589 1.018279 13 6 0 -3.028172 -0.455078 -0.473507 14 6 0 -0.802811 -2.519071 -0.932053 15 6 0 0.476090 -1.389268 0.874512 16 6 0 -3.962144 -0.883079 0.470047 17 6 0 -3.505831 -0.255432 -1.770190 18 6 0 2.646854 -0.972241 1.061828 19 6 0 -5.298110 -1.104214 0.181655 20 6 0 -4.838141 -0.464463 -2.111023 21 6 0 -3.125312 2.640839 1.368283 22 6 0 2.399012 -1.310586 2.369016 23 6 0 -5.713737 -0.885733 -1.123055 24 6 0 3.941200 -0.567677 0.495456 25 6 0 -2.673234 3.739745 -0.348581 26 6 0 5.121320 -0.598948 1.252617 27 6 0 4.005393 -0.136959 -0.837275 28 6 0 6.329456 -0.207910 0.701065 29 6 0 5.208874 0.255720 -1.400034 30 6 0 6.380251 0.223360 -0.632130 31 6 0 7.625017 0.627094 -1.205544 32 1 0 -1.531948 -2.012257 1.027372 33 1 0 -0.362444 1.029538 1.164153 34 1 0 -1.834794 0.404892 1.945651 35 1 0 -0.143717 -2.105483 -1.696704 36 1 0 -1.792619 -2.678760 -1.367343 37 1 0 -0.405903 -3.486478 -0.613688 38 1 0 -1.052402 1.228906 -1.322078 39 1 0 -2.797172 0.066011 -2.525148 40 1 0 -5.986652 -1.434885 0.949988 41 1 0 -5.197093 -0.306531 -3.121706 42 1 0 -3.540193 2.262383 2.292234 43 1 0 3.081813 -1.342859 3.205990 44 1 0 -2.693168 4.502172 -1.115195 45 1 0 5.103104 -0.938093 2.283122 46 1 0 3.092989 -0.114337 -1.422573 47 1 0 7.237093 -0.236707 1.294402 48 1 0 5.248605 0.589083 -2.431645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740791 4.675493 0.000000 4 O 4.603983 4.267252 6.291343 0.000000 5 N 5.065645 3.600315 6.181116 2.932996 0.000000 6 N 2.560129 5.328558 8.708098 3.119138 4.800190 7 N 5.924192 4.724374 6.524999 2.776758 1.349319 8 N 7.146109 4.941309 6.337911 4.780576 2.188195 9 N 9.347199 12.836902 15.774152 9.533066 11.073298 10 C 3.855043 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094693 6.361180 2.389481 3.834541 12 C 3.663294 2.955943 6.379400 2.404624 1.447652 13 C 5.009705 2.369991 4.134902 2.417160 2.905841 14 C 3.915604 4.097601 6.379217 2.812164 5.019346 15 C 1.747907 4.142665 7.828809 3.018109 4.299110 16 C 5.222583 1.351158 3.588585 3.733996 3.458986 17 C 6.249034 3.613811 3.609941 2.744413 3.655377 18 C 2.535926 6.249728 9.964281 4.387584 5.646035 19 C 6.528528 2.333015 2.342845 4.863911 4.498613 20 C 7.393884 4.108485 2.353237 4.132970 4.652275 21 C 5.947001 3.786428 6.064088 4.199550 1.341379 22 C 1.711330 5.999788 10.139858 5.129219 5.858992 23 C 7.487971 3.588757 1.338551 4.990483 4.983485 24 C 3.976784 7.627155 11.121975 5.182226 6.599837 25 C 7.065193 5.348269 6.575784 4.016013 2.087414 26 C 4.701655 8.713962 12.424580 6.547434 7.723587 27 C 4.970652 8.055260 11.063219 4.902537 6.682726 28 C 6.075740 9.988510 13.527977 7.469166 8.741904 29 C 6.288123 9.417417 12.283771 6.072160 7.833868 30 C 6.762370 10.309682 13.468968 7.269213 8.795546 31 C 8.187134 11.699631 14.728088 8.494202 10.032608 32 H 2.769451 2.339239 6.064689 3.302164 4.100263 33 H 3.273009 3.889417 7.435485 2.587784 2.072561 34 H 3.395232 2.302450 6.348840 3.352500 2.058586 35 H 4.378008 4.953640 6.936597 2.522886 5.184641 36 H 4.785767 3.911482 5.444619 3.097257 5.164600 37 H 3.825232 4.606205 7.062936 3.842026 5.932258 38 H 5.199058 4.597064 6.386039 0.976439 2.440790 39 H 6.456638 4.490666 4.496179 2.321715 3.855017 40 H 6.931659 2.570471 2.607491 5.836680 5.199622 41 H 8.349401 5.192342 2.596162 4.753846 5.450074 42 H 5.850917 3.408422 6.088315 4.873192 2.131038 43 H 2.446998 6.809600 11.099114 6.173014 6.681568 44 H 8.000540 6.350298 7.067642 4.610713 3.128576 45 H 4.433103 8.685798 12.660780 7.042583 7.965625 46 H 4.898827 7.437288 10.140930 3.976916 6.031675 47 H 6.776345 10.845246 14.520878 8.507265 9.645860 48 H 7.111678 9.897012 12.404833 6.229610 8.143525 6 7 8 9 10 6 N 0.000000 7 N 5.083121 0.000000 8 N 6.952923 2.253224 0.000000 9 N 7.606587 10.681214 12.678753 0.000000 10 C 3.224162 2.970455 4.485747 10.370018 0.000000 11 C 2.492987 4.448787 5.927502 10.041523 1.560074 12 C 3.572212 2.424718 3.605066 10.414104 1.545752 13 C 4.664687 3.411212 4.380834 11.812121 1.533402 14 C 3.019114 5.375732 7.006764 10.087166 2.549144 15 C 1.297660 4.884208 6.485521 8.865571 2.552638 16 C 5.515473 4.292293 4.646110 12.912476 2.575000 17 C 5.490905 3.698251 4.703226 12.204536 2.546234 18 C 1.376119 5.980588 7.747636 6.861637 4.431531 19 C 6.845328 5.212913 5.189203 14.208938 3.864438 20 C 6.825958 4.722366 5.238318 13.557955 3.841315 21 C 6.045926 2.196891 1.322757 12.266048 3.592387 22 C 2.313537 6.461606 7.933199 7.770890 4.805648 23 C 7.387937 5.367777 5.444566 14.479837 4.329657 24 C 2.451807 6.695888 8.596722 5.392259 5.540069 25 C 6.392512 1.322913 1.352325 11.723725 4.116079 26 C 3.740690 7.870488 9.662122 4.830555 6.826811 27 C 2.826852 6.505885 8.586306 4.832318 5.600732 28 C 4.874535 8.729448 10.589120 3.508878 7.925208 29 C 4.211456 7.516939 9.613674 3.510407 6.892662 30 C 5.067721 8.575605 10.571255 2.591161 7.958735 31 C 6.462399 9.707497 11.709260 1.162439 9.276175 32 H 3.327739 4.961396 6.080316 10.932579 2.142768 33 H 2.954627 2.728086 4.164346 9.436880 2.158644 34 H 4.049769 3.300329 3.916926 11.093554 2.193284 35 H 2.785949 5.282415 7.155240 9.300069 2.825148 36 H 4.056505 5.498389 6.956228 11.049934 2.763661 37 H 3.254038 6.380947 7.966993 10.131400 3.498595 38 H 3.777746 1.925353 4.054121 9.700598 1.932044 39 H 5.262237 3.551825 4.948285 11.501521 2.706501 40 H 7.577880 6.046856 5.739977 15.048879 4.727425 41 H 7.568124 5.301552 5.829071 13.968111 4.711479 42 H 6.396357 3.225999 2.151504 12.873512 4.000545 43 H 3.357286 7.318655 8.674084 7.742361 5.824549 44 H 7.096992 2.102348 2.148839 11.886258 4.950529 45 H 4.104011 8.277817 9.912167 5.632105 7.118164 46 H 2.444929 5.767795 7.928225 5.652854 4.819244 47 H 5.841529 9.676558 11.460766 3.490058 8.904352 48 H 4.841165 7.659251 9.815913 3.492967 7.220690 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900436 3.069618 0.000000 15 C 1.504414 2.901988 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824100 4.485281 17 C 3.565947 3.638284 1.396210 3.623927 4.912812 18 C 3.671426 4.438494 5.901748 4.274159 2.218382 19 C 4.436437 4.399977 2.450150 4.842507 5.822602 20 C 4.739934 4.802974 2.440806 4.679238 6.165203 21 C 4.893589 2.531437 3.603655 6.108209 5.427307 22 C 3.911266 4.569728 6.185964 4.754909 2.436670 23 C 5.068173 5.084811 2.796362 5.178945 6.523633 24 C 4.935946 5.559429 7.037308 5.324599 3.581296 25 C 5.633598 3.473874 4.211666 6.558330 6.141740 26 C 6.165644 6.695183 8.331531 6.599619 4.727127 27 C 5.214507 5.811677 7.050146 5.366775 4.117582 28 C 7.356295 7.822896 9.434295 7.673185 5.973909 29 C 6.576292 7.078745 8.319411 6.637682 5.502617 30 C 7.537836 7.995385 9.434185 7.694625 6.303147 31 C 8.912042 9.317515 10.733005 9.000079 7.713592 32 H 1.094573 2.816026 2.629854 2.151243 2.108007 33 H 2.798960 1.093128 3.462964 4.144951 2.576364 34 H 2.760912 1.090029 2.831258 4.230333 3.115531 35 H 2.163581 4.177923 3.541204 1.090941 2.740123 36 H 2.170765 4.235767 2.696348 1.093023 3.440312 37 H 2.163395 4.699187 4.010652 1.093055 2.718629 38 H 3.219036 2.407517 2.731216 3.776473 3.743813 39 H 3.754064 3.871603 2.129348 3.632916 4.938600 40 H 5.147719 5.083965 3.426217 5.620475 6.463344 41 H 5.623712 5.711583 3.426258 5.385130 7.023324 42 H 5.082387 2.871508 3.911022 6.383697 5.610260 43 H 4.945876 5.446554 7.187403 5.796307 3.496818 44 H 6.481442 4.456799 5.009822 7.273571 6.979412 45 H 6.352643 6.870032 8.599416 6.907725 4.857674 46 H 4.559833 5.213221 6.203663 4.604412 3.708128 47 H 8.296548 8.725037 10.418678 8.649066 6.871380 48 H 7.039593 7.512524 8.569108 6.966278 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636040 6.810997 0.000000 19 C 1.384513 2.782516 7.994660 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731637 4.287562 6.816610 4.489383 4.968123 22 C 6.652305 7.287904 1.372822 8.004551 8.553540 23 C 2.367712 2.385564 8.641799 1.386633 1.385719 24 C 7.909676 7.790309 1.469619 9.260194 9.158668 25 C 4.868464 4.321531 7.245371 5.534896 5.046621 26 C 9.121539 9.147846 2.509726 10.486504 10.512992 27 C 8.108480 7.569865 2.479903 9.408984 8.940793 28 C 10.316311 10.141116 3.778347 11.673622 11.519066 29 C 9.428767 8.737526 3.759335 10.712043 10.097854 30 C 10.459644 9.962883 4.270504 11.781716 11.336337 31 C 11.804683 11.180046 5.699206 13.112168 12.543591 32 H 2.737063 3.848247 4.306415 3.965320 4.814157 33 H 4.134940 4.488028 3.615725 5.466168 5.743750 34 H 2.891694 4.127452 4.771039 4.169369 5.121764 35 H 4.557353 3.838215 4.084241 5.576607 4.990212 36 H 3.362635 2.994979 5.340600 4.143315 3.838147 37 H 4.538615 4.624577 4.295122 5.499222 5.569499 38 H 4.017312 2.902305 4.920626 5.072544 4.221581 39 H 3.350989 1.084197 6.601651 3.866640 2.149059 40 H 2.152548 3.865870 8.646617 1.083406 3.410364 41 H 3.841639 2.165542 8.914743 3.399809 1.084098 42 H 3.659555 4.779526 7.089164 4.344974 5.339385 43 H 7.570609 8.327179 2.219003 8.912164 9.579554 44 H 5.755364 4.870753 7.951381 6.316574 5.500912 45 H 9.244944 9.539870 2.743335 10.612682 10.879392 46 H 7.344922 6.609475 2.665950 8.600229 7.968648 47 H 11.248123 11.171503 4.654609 12.614360 12.548309 48 H 9.768571 8.819914 4.627223 10.996809 10.146684 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034225 8.842611 0.000000 24 C 7.809737 2.537811 9.794822 0.000000 25 C 2.087964 7.656295 5.589232 7.938326 0.000000 26 C 8.860956 3.027166 11.096149 1.402481 9.063286 27 C 7.964145 3.773349 9.752119 1.402074 7.737681 28 C 9.897131 4.409801 12.199400 2.423938 9.886059 29 C 9.100056 4.955237 10.985584 2.424430 8.681682 30 C 10.010074 5.216333 12.154655 2.801100 9.716530 31 C 11.236072 6.621420 13.424522 4.229821 10.792448 32 H 4.930145 4.212457 4.835366 5.685516 6.023397 33 H 3.204902 3.814907 6.126656 4.638923 3.869539 34 H 2.645420 4.587725 5.111640 6.034158 4.133730 35 H 6.388397 4.860803 5.730793 4.884358 6.510190 36 H 6.128446 5.779451 4.318540 6.387752 6.558244 37 H 6.990523 4.636656 5.932658 5.352280 7.578217 38 H 3.678119 5.655569 5.122437 5.609563 3.143104 39 H 4.679340 7.269676 3.373134 7.411563 4.271899 40 H 4.997376 8.505790 2.161842 9.976016 6.280272 41 H 5.756671 9.426397 2.144062 9.831604 5.516560 42 H 1.081221 6.931535 5.128268 8.198103 3.147717 43 H 7.601014 1.080641 9.813832 2.947278 8.460993 44 H 3.133524 8.476921 6.176845 8.503670 1.081383 45 H 9.019563 2.730978 11.340584 2.164019 9.448781 46 H 7.351676 4.035934 8.845518 2.145650 7.018313 47 H 10.754774 5.070999 13.190501 3.407457 10.803987 48 H 9.421871 5.897055 11.138242 3.408125 8.776181 26 27 28 29 30 26 C 0.000000 27 C 2.413789 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136432 8.072411 7.514965 8.387778 33 H 5.721142 4.944131 6.821090 6.181701 7.024279 34 H 7.062260 6.492001 8.281275 7.799302 8.611903 35 H 6.220028 4.672132 7.159053 5.857774 7.008493 36 H 7.680648 6.352848 8.737936 7.591649 8.703944 37 H 6.509310 5.543358 7.605436 6.793240 7.734024 38 H 6.934331 5.261360 7.787771 6.336935 7.532030 39 H 8.798647 7.011776 9.683947 8.086943 9.371946 40 H 11.143492 10.233274 12.379578 11.563760 12.577486 41 H 11.211148 9.483308 12.144325 10.562406 11.853846 42 H 9.180949 8.513903 10.297774 9.705963 10.541572 43 H 2.920386 4.319165 4.255578 5.319332 5.297537 44 H 9.627782 8.152883 10.338831 8.975286 10.043332 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787854 0.000000 33 H 8.341280 3.261742 0.000000 34 H 9.973336 2.603375 1.780094 0.000000 35 H 8.249935 3.058834 4.249787 4.735870 0.000000 36 H 9.982320 2.499367 4.712255 4.526214 1.776515 37 H 9.042535 2.476768 4.853556 4.871828 1.774490 38 H 8.699043 4.031752 2.587882 3.459652 3.476234 39 H 10.520370 4.305856 4.524072 4.585744 3.527397 40 H 13.934691 4.492632 6.144181 4.649091 6.449385 41 H 12.998070 5.792896 6.597537 6.122848 5.550087 42 H 11.813997 4.889323 3.590343 2.545345 6.820992 43 H 6.631971 5.145994 4.654060 5.368064 5.917942 44 H 11.022220 6.955344 4.763075 5.185874 7.106261 45 H 4.580463 6.837737 5.915732 7.074739 6.688119 46 H 4.597401 5.567259 4.465380 5.991458 3.809996 47 H 2.673269 8.950975 7.705408 9.117835 8.180182 48 H 2.674341 8.044108 6.678895 8.328817 6.072723 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977415 4.811926 0.000000 39 H 3.143789 4.689566 2.417421 0.000000 40 H 4.950471 6.148079 6.050198 4.949954 0.000000 41 H 4.505075 6.273573 4.772283 2.500857 4.298288 42 H 6.392294 7.163628 4.507819 5.346335 4.632125 43 H 6.816164 5.599036 6.648993 8.330265 9.345324 44 H 7.241571 8.324760 3.667313 4.655997 7.096525 45 H 7.994174 6.725692 7.455441 9.302798 11.180641 46 H 5.518014 4.926244 4.358745 5.995180 9.476960 47 H 9.725441 8.521573 8.815311 10.740906 13.282382 48 H 7.835201 7.203377 6.429868 8.063305 11.906422 41 42 43 44 45 41 H 0.000000 42 H 6.217345 0.000000 43 H 10.471580 7.594978 0.000000 44 H 5.780947 4.164694 9.283718 0.000000 45 H 11.649253 9.216817 2.258570 10.095885 0.000000 46 H 8.464599 7.965406 4.788840 7.408525 4.295499 47 H 13.195297 11.108151 4.705751 11.263801 2.454265 48 H 10.506708 10.117210 6.341160 8.950814 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758237 0.0626005 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7323888203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3167. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3353 2946. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3167. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000558 -0.000002427 -0.000001504 2 9 0.000000328 -0.000001790 -0.000000127 3 9 -0.000000218 0.000000977 0.000000212 4 8 -0.000000269 0.000001125 0.000000513 5 7 0.000000145 -0.000000670 0.000002158 6 7 -0.000000059 -0.000000389 -0.000000998 7 7 -0.000000390 0.000000334 0.000003154 8 7 -0.000000174 -0.000000768 0.000004003 9 7 -0.000000420 0.000001816 -0.000000461 10 6 -0.000000098 0.000000010 0.000000287 11 6 0.000000185 -0.000000352 -0.000001327 12 6 0.000000099 -0.000001061 0.000000998 13 6 0.000000080 0.000000303 0.000000162 14 6 -0.000000079 0.000000898 -0.000002011 15 6 0.000000239 -0.000000553 -0.000001404 16 6 0.000000210 -0.000000525 -0.000000210 17 6 -0.000000328 0.000001453 0.000000367 18 6 0.000000415 -0.000000796 -0.000001169 19 6 -0.000000249 -0.000000434 -0.000000278 20 6 -0.000000312 0.000001691 0.000000470 21 6 0.000000208 -0.000001528 0.000002988 22 6 0.000000349 -0.000002008 -0.000001599 23 6 0.000000022 0.000000765 0.000000428 24 6 0.000000074 -0.000000356 -0.000001085 25 6 0.000000034 0.000000116 0.000003670 26 6 0.000000169 -0.000000873 -0.000001406 27 6 -0.000000097 0.000000859 -0.000000619 28 6 0.000000036 -0.000000379 -0.000001239 29 6 -0.000000203 0.000001449 -0.000000518 30 6 -0.000000137 0.000000818 -0.000000765 31 6 -0.000000107 0.000001438 -0.000000625 32 1 0.000000286 -0.000001089 -0.000001463 33 1 0.000000127 -0.000001085 0.000001041 34 1 0.000000316 -0.000001822 0.000000806 35 1 -0.000000198 0.000001488 -0.000001812 36 1 -0.000000123 0.000001121 -0.000002060 37 1 0.000000076 0.000000503 -0.000003051 38 1 -0.000000260 0.000001130 0.000001335 39 1 -0.000000443 0.000002164 0.000000584 40 1 0.000000281 -0.000001126 -0.000000189 41 1 -0.000000476 0.000002598 0.000000687 42 1 0.000000268 -0.000002235 0.000002773 43 1 0.000000582 -0.000002792 -0.000001635 44 1 -0.000000440 0.000000955 0.000004614 45 1 0.000000432 -0.000001863 -0.000001557 46 1 -0.000000228 0.000001404 -0.000000572 47 1 0.000000220 -0.000000888 -0.000001300 48 1 -0.000000428 0.000002394 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004614 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000051 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= 6.82D-12 DEPred=-7.50D-12 R=-9.10D-01 Trust test=-9.10D-01 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.03760833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529091D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63845 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91960 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 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-3.13667 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01224 D103 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 0.00000 -0.00001 -0.00001 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 0.00001 0.00001 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000465 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-3.274222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709236 2.571368 2 9 0 -3.564339 -1.101399 1.742713 3 9 0 -7.000645 -1.092425 -1.427770 4 8 0 -0.861640 0.273361 -1.259769 5 7 0 -2.120121 2.033935 0.719893 6 7 0 1.546562 -1.026229 0.237131 7 7 0 -1.816579 2.732731 -0.393753 8 7 0 -3.499071 3.732961 0.722391 9 7 0 8.638095 0.955627 -1.671424 10 6 0 -1.551100 -0.214852 -0.139015 11 6 0 -0.886717 -1.567954 0.262908 12 6 0 -1.421568 0.801594 1.018314 13 6 0 -3.028169 -0.455067 -0.473508 14 6 0 -0.802790 -2.519026 -0.932075 15 6 0 0.476099 -1.389241 0.874509 16 6 0 -3.962145 -0.883094 0.470030 17 6 0 -3.505819 -0.255400 -1.770191 18 6 0 2.646865 -0.972219 1.061826 19 6 0 -5.298107 -1.104239 0.181623 20 6 0 -4.838123 -0.464439 -2.111039 21 6 0 -3.125383 2.640800 1.368322 22 6 0 2.399015 -1.310534 2.369019 23 6 0 -5.713724 -0.885737 -1.123087 24 6 0 3.941215 -0.567679 0.495447 25 6 0 -2.673300 3.739748 -0.348515 26 6 0 5.121318 -0.598857 1.252638 27 6 0 4.005433 -0.137080 -0.837322 28 6 0 6.329461 -0.207849 0.701078 29 6 0 5.208919 0.255568 -1.400089 30 6 0 6.380279 0.223299 -0.632155 31 6 0 7.625051 0.627002 -1.205578 32 1 0 -1.531930 -2.012257 1.027359 33 1 0 -0.362474 1.029557 1.164196 34 1 0 -1.834818 0.404877 1.945678 35 1 0 -0.143708 -2.105414 -1.696724 36 1 0 -1.792598 -2.678727 -1.367362 37 1 0 -0.405862 -3.486433 -0.613731 38 1 0 -1.052412 1.228956 -1.322032 39 1 0 -2.797158 0.066065 -2.525137 40 1 0 -5.986650 -1.434931 0.949944 41 1 0 -5.197068 -0.306491 -3.121722 42 1 0 -3.540272 2.262319 2.292260 43 1 0 3.081812 -1.342798 3.205996 44 1 0 -2.693240 4.502188 -1.115116 45 1 0 5.103086 -0.937900 2.283177 46 1 0 3.093041 -0.114527 -1.422643 47 1 0 7.237083 -0.236573 1.294440 48 1 0 5.248668 0.588837 -2.431729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740795 4.675494 0.000000 4 O 4.603957 4.267252 6.291342 0.000000 5 N 5.065608 3.600312 6.181108 2.932994 0.000000 6 N 2.560129 5.328578 8.708102 3.119148 4.800233 7 N 5.924153 4.724374 6.524994 2.776759 1.349319 8 N 7.146076 4.941291 6.337868 4.780568 2.188195 9 N 9.347201 12.836942 15.774158 9.533095 11.073407 10 C 3.855022 2.894823 5.668207 1.403494 2.473570 11 C 2.831675 3.094698 6.361182 2.389479 3.834543 12 C 3.663259 2.955944 6.379399 2.404622 1.447652 13 C 5.009696 2.369992 4.134902 2.417159 2.905836 14 C 3.915624 4.097599 6.379210 2.812165 5.019344 15 C 1.747908 4.142677 7.828812 3.018101 4.299116 16 C 5.222581 1.351158 3.588586 3.733995 3.458980 17 C 6.249024 3.613812 3.609941 2.744412 3.655370 18 C 2.535927 6.249749 9.964286 4.387582 5.646064 19 C 6.528532 2.333015 2.342845 4.863910 4.498606 20 C 7.393879 4.108485 2.353237 4.132968 4.652266 21 C 5.946969 3.786411 6.064055 4.199543 1.341379 22 C 1.711330 5.999799 10.139861 5.129200 5.858983 23 C 7.487971 3.588756 1.338551 4.990481 4.983477 24 C 3.976784 7.627181 11.121980 5.182234 6.599892 25 C 7.065157 5.348260 6.575759 4.016009 2.087414 26 C 4.701655 8.713976 12.424581 6.547423 7.723591 27 C 4.970654 8.055305 11.063230 4.902583 6.682861 28 C 6.075740 9.988529 13.527978 7.469164 8.741933 29 C 6.288126 9.417464 12.283782 6.072207 7.834012 30 C 6.762372 10.309717 13.468974 7.269237 8.795638 31 C 8.187136 11.699669 14.728095 8.494229 10.032711 32 H 2.769455 2.339248 6.064700 3.302164 4.100265 33 H 3.272969 3.889422 7.435484 2.587780 2.072560 34 H 3.395201 2.302457 6.348845 3.352500 2.058586 35 H 4.378030 4.953634 6.936575 2.522881 5.184637 36 H 4.785781 3.911471 5.444609 3.097270 5.164600 37 H 3.825266 4.606213 7.062939 3.842024 5.932259 38 H 5.199025 4.597064 6.386037 0.976439 2.440789 39 H 6.456624 4.490667 4.496179 2.321714 3.855011 40 H 6.931665 2.570470 2.607493 5.836679 5.199616 41 H 8.349395 5.192342 2.596162 4.753844 5.450064 42 H 5.850890 3.408399 6.088277 4.873184 2.131038 43 H 2.446997 6.809611 11.099118 6.172993 6.681553 44 H 8.000503 6.350290 7.067616 4.610711 3.128577 45 H 4.433103 8.685798 12.660778 7.042554 7.965575 46 H 4.898831 7.437346 10.140948 3.976995 6.031866 47 H 6.776344 10.845257 14.520875 8.507252 9.645858 48 H 7.111681 9.897068 12.404848 6.229678 8.143714 6 7 8 9 10 6 N 0.000000 7 N 5.083160 0.000000 8 N 6.952969 2.253224 0.000000 9 N 7.606587 10.681327 12.678908 0.000000 10 C 3.224179 2.970457 4.485737 10.370052 0.000000 11 C 2.492986 4.448791 5.927496 10.041520 1.560074 12 C 3.572251 2.424718 3.605066 10.414184 1.545752 13 C 4.664697 3.411212 4.380810 11.812144 1.533401 14 C 3.019096 5.375734 7.006749 10.087128 2.549144 15 C 1.297660 4.884211 6.485528 8.865571 2.552637 16 C 5.515486 4.292292 4.646083 12.912504 2.575000 17 C 5.490908 3.698248 4.703194 12.204547 2.546233 18 C 1.376119 5.980610 7.747674 6.861638 4.431539 19 C 6.845338 5.212910 5.189168 14.208959 3.864437 20 C 6.825959 4.722361 5.238278 13.557961 3.841314 21 C 6.045971 2.196891 1.322757 12.266184 3.592378 22 C 2.313537 6.461590 7.933199 7.770893 4.805639 23 C 7.387942 5.367772 5.444525 14.479848 4.329656 24 C 2.451807 6.695938 8.596794 5.392259 5.540087 25 C 6.392554 1.322913 1.352326 11.723867 4.116075 26 C 3.740693 7.870483 9.662138 4.830556 6.826809 27 C 2.826849 6.506027 8.586472 4.832317 5.600780 28 C 4.874537 8.729469 10.589168 3.508879 7.925216 29 C 4.211454 7.517092 9.613858 3.510406 6.892710 30 C 5.067721 8.575697 10.571380 2.591161 7.958765 31 C 6.462399 9.707602 11.709404 1.162439 9.276207 32 H 3.327736 4.961401 6.080311 10.932574 2.142770 33 H 2.954679 2.728082 4.164352 9.436972 2.158644 34 H 4.049806 3.300329 3.916926 11.093631 2.193286 35 H 2.785938 5.282412 7.155222 9.300036 2.825143 36 H 4.056493 5.498397 6.956211 11.049902 2.763664 37 H 3.254001 6.380949 7.966983 10.131325 3.498595 38 H 3.777766 1.925355 4.054115 9.700655 1.932045 39 H 5.262237 3.551822 4.948257 11.501528 2.706502 40 H 7.577891 6.046853 5.739943 15.048903 4.727423 41 H 7.568122 5.301546 5.829029 13.968108 4.711478 42 H 6.396404 3.225999 2.151504 12.873649 4.000534 43 H 3.357286 7.318632 8.674079 7.742367 5.824538 44 H 7.097033 2.102349 2.148838 11.886408 4.950527 45 H 4.104018 8.277756 9.912118 5.632104 7.118146 46 H 2.444923 5.768004 7.928447 5.652852 4.819317 47 H 5.841531 9.676547 11.460778 3.490061 8.904349 48 H 4.841160 7.659461 9.816156 3.492966 7.220754 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523221 2.527032 0.000000 14 C 1.529565 3.900439 3.069613 0.000000 15 C 1.504414 2.901995 3.869073 2.485099 0.000000 16 C 3.157561 3.097309 1.394913 3.824095 4.485287 17 C 3.565948 3.638282 1.396210 3.623921 4.912810 18 C 3.671426 4.438519 5.901754 4.274152 2.218382 19 C 4.436440 4.399977 2.450151 4.842501 5.822608 20 C 4.739935 4.802971 2.440805 4.679231 6.165202 21 C 4.893585 2.531437 3.603634 6.108197 5.427315 22 C 3.911266 4.569720 6.185960 4.754917 2.436670 23 C 5.068175 5.084809 2.796361 5.178937 6.523635 24 C 4.935945 5.559473 7.037320 5.324581 3.581296 25 C 5.633596 3.473874 4.211653 6.558323 6.141744 26 C 6.165647 6.695187 8.331530 6.599628 4.727129 27 C 5.214502 5.811783 7.050179 5.366717 4.117580 28 C 7.356296 7.822919 9.434299 7.673183 5.973911 29 C 6.576288 7.078854 8.319445 6.637624 5.502615 30 C 7.537835 7.995454 9.434206 7.694594 6.303147 31 C 8.912041 9.317590 10.733028 9.000044 7.713593 32 H 1.094573 2.816029 2.629862 2.151242 2.108007 33 H 2.798966 1.093128 3.462963 4.144958 2.576375 34 H 2.760918 1.090029 2.831263 4.230338 3.115541 35 H 2.163581 4.177924 3.541189 1.090941 2.740128 36 H 2.170765 4.235770 2.696345 1.093023 3.440312 37 H 2.163395 4.699191 4.010653 1.093056 2.718625 38 H 3.219036 2.407516 2.731215 3.776473 3.743807 39 H 3.754064 3.871601 2.129349 3.632912 4.938595 40 H 5.147721 5.083964 3.426217 5.620469 6.463351 41 H 5.623712 5.711580 3.426257 5.385123 7.023321 42 H 5.082382 2.871509 3.910998 6.383683 5.610271 43 H 4.945875 5.446541 7.187398 5.796316 3.496817 44 H 6.481442 4.456800 5.009811 7.273565 6.979416 45 H 6.352652 6.869994 8.599403 6.907762 4.857681 46 H 4.559825 5.213371 6.203711 4.604321 3.708125 47 H 8.296551 8.725037 10.418674 8.649076 6.871382 48 H 7.039585 7.512663 8.569153 6.966198 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636052 6.810996 0.000000 19 C 1.384513 2.782517 7.994671 0.000000 20 C 2.757631 1.391010 8.145548 2.424299 0.000000 21 C 3.731612 4.287537 6.816648 4.489354 4.968092 22 C 6.652309 7.287896 1.372822 8.004557 8.553535 23 C 2.367711 2.385564 8.641803 1.386632 1.385719 24 C 7.909693 7.790311 1.469619 9.260208 9.158669 25 C 4.868450 4.321511 7.245401 5.534877 5.046596 26 C 9.121545 9.147839 2.509727 10.486510 10.512986 27 C 8.108514 7.569884 2.479904 9.409011 8.940805 28 C 10.316321 10.141112 3.778348 11.673631 11.519061 29 C 9.428802 8.737546 3.759335 10.712071 10.097867 30 C 10.459668 9.962892 4.270505 11.781735 11.336341 31 C 11.804710 11.180057 5.699207 13.112190 12.543597 32 H 2.737073 3.848255 4.306414 3.965331 4.814166 33 H 4.134941 4.488024 3.615758 5.466169 5.743747 34 H 2.891700 4.127455 4.771066 4.169375 5.121767 35 H 4.557340 3.838194 4.084241 5.576590 4.990189 36 H 3.362625 2.994981 5.340595 4.143303 3.838145 37 H 4.538619 4.624576 4.295102 5.499227 5.569499 38 H 4.017311 2.902303 4.920630 5.072543 4.221578 39 H 3.350989 1.084197 6.601645 3.866640 2.149058 40 H 2.152548 3.865871 8.646630 1.083406 3.410365 41 H 3.841639 2.165542 8.914738 3.399808 1.084098 42 H 3.659525 4.779498 7.089207 4.344938 5.339351 43 H 7.570612 8.327170 2.219003 8.912171 9.579549 44 H 5.755352 4.870734 7.951410 6.316556 5.500888 45 H 9.244940 9.539855 2.743337 10.612681 10.879381 46 H 7.344968 6.609507 2.665950 8.600265 7.968670 47 H 11.248127 11.171493 4.654609 12.614364 12.548299 48 H 9.768616 8.819943 4.627223 10.996843 10.146703 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034193 8.842612 0.000000 24 C 7.809805 2.537811 9.794829 0.000000 25 C 2.087965 7.656286 5.589209 7.938388 0.000000 26 C 8.860973 3.027165 11.096148 1.402481 9.063291 27 C 7.964296 3.773353 9.752136 1.402074 7.737841 28 C 9.897175 4.409801 12.199402 2.423938 9.886094 29 C 9.100221 4.955240 10.985601 2.424430 8.681859 30 C 10.010186 5.216335 12.154665 2.801101 9.716643 31 C 11.236199 6.621423 13.424534 4.229822 10.792579 32 H 4.930141 4.212458 4.835376 5.685513 6.023397 33 H 3.204908 3.814898 6.126654 4.638979 3.869540 34 H 2.645420 4.587722 5.111645 6.034202 4.133731 35 H 6.388383 4.860817 5.730772 4.884347 6.510178 36 H 6.128430 5.779456 4.318531 6.387738 6.558240 37 H 6.990516 4.636665 5.932661 5.352240 7.578212 38 H 3.678113 5.655547 5.122434 5.609585 3.143101 39 H 4.679318 7.269663 3.373134 7.411561 4.271881 40 H 4.997347 8.505800 2.161842 9.976032 6.280254 41 H 5.756640 9.426389 2.144062 9.831600 5.516533 42 H 1.081222 6.931544 5.128230 8.198175 3.147717 43 H 7.601011 1.080641 9.813833 2.947280 8.460977 44 H 3.133525 8.476909 6.176822 8.503732 1.081383 45 H 9.019520 2.730975 11.340579 2.164020 9.448722 46 H 7.351878 4.035939 8.845542 2.145650 7.018538 47 H 10.754787 5.070997 13.190498 3.407457 10.803986 48 H 9.422084 5.897059 11.138265 3.408126 8.776422 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136425 8.072411 7.514957 8.387774 33 H 5.721148 4.944261 6.821117 6.181831 7.024361 34 H 7.062267 6.492097 8.281298 7.799402 8.611969 35 H 6.220045 4.672075 7.159059 5.857717 7.008468 36 H 7.680658 6.352800 8.737936 7.591600 8.703919 37 H 6.509312 5.543255 7.605419 6.793135 7.733961 38 H 6.934319 5.261444 7.787775 6.337022 7.532077 39 H 8.798635 7.011792 9.683938 8.086959 9.371950 40 H 11.143501 10.233301 12.379590 11.563789 12.577508 41 H 11.211138 9.483312 12.144316 10.562410 11.853843 42 H 9.180974 8.514050 10.297825 9.706123 10.541685 43 H 2.920383 4.319172 4.255578 5.319339 5.297541 44 H 9.627784 8.153048 10.338865 8.975472 10.043450 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148119 3.397783 47 H 2.146964 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341369 3.261746 0.000000 34 H 9.973408 2.603380 1.780094 0.000000 35 H 8.249905 3.058834 4.249796 4.735874 0.000000 36 H 9.982291 2.499364 4.712262 4.526216 1.776515 37 H 9.042465 2.476772 4.853562 4.871835 1.774489 38 H 8.699097 4.031753 2.587876 3.459652 3.476228 39 H 10.520377 4.305863 4.524067 4.585747 3.527376 40 H 13.934714 4.492641 6.144182 4.649096 6.449370 41 H 12.998068 5.792905 6.597531 6.122852 5.550062 42 H 11.814125 4.889316 3.590352 2.545345 6.820977 43 H 6.631977 5.145994 4.654044 5.368056 5.917958 44 H 11.022358 6.955345 4.763076 5.185875 7.106249 45 H 4.580463 6.837745 5.915686 7.074706 6.688165 46 H 4.597401 5.567248 4.465562 5.991591 3.809895 47 H 2.673270 8.950977 7.705408 9.117837 8.180202 48 H 2.674341 8.044097 6.679058 8.328943 6.072639 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977426 4.811923 0.000000 39 H 3.143799 4.689564 2.417419 0.000000 40 H 4.950456 6.148084 6.050196 4.949954 0.000000 41 H 4.505075 6.273572 4.772280 2.500856 4.298288 42 H 6.392272 7.163620 4.507814 5.346313 4.632088 43 H 6.816171 5.599049 6.648968 8.330251 9.345334 44 H 7.241569 8.324755 3.667312 4.655980 7.096507 45 H 7.994208 6.725741 7.455397 9.302778 11.180643 46 H 5.517939 4.926094 4.358882 5.995211 9.476995 47 H 9.725453 8.521579 8.815296 10.740892 13.282389 48 H 7.835131 7.203238 6.429992 8.063332 11.906457 41 42 43 44 45 41 H 0.000000 42 H 6.217311 0.000000 43 H 10.471572 7.594984 0.000000 44 H 5.780919 4.164694 9.283700 0.000000 45 H 11.649240 9.216784 2.258558 10.095822 0.000000 46 H 8.464611 7.965597 4.788849 7.408757 4.295500 47 H 13.195283 11.108172 4.705747 11.263797 2.454263 48 H 10.506717 10.117414 6.341168 8.951071 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off 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 0.0625999 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7314696051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000001 -0.000003 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1449 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 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 0.000000414 -0.000002146 -0.000001603 2 9 0.000000389 -0.000001695 -0.000000546 3 9 -0.000000097 0.000001002 0.000000310 4 8 -0.000000130 0.000001074 0.000000431 5 7 0.000000043 -0.000000761 0.000002150 6 7 0.000000298 0.000000142 -0.000001202 7 7 -0.000000029 0.000000087 0.000002570 8 7 -0.000000009 -0.000000724 0.000004089 9 7 -0.000000125 0.000001936 -0.000000527 10 6 0.000000103 0.000000158 -0.000000093 11 6 0.000000007 -0.000000251 -0.000001020 12 6 0.000000145 -0.000000839 0.000001138 13 6 -0.000000186 0.000000250 0.000000226 14 6 -0.000000013 0.000000647 -0.000002149 15 6 0.000000178 -0.000001123 -0.000001164 16 6 -0.000000032 -0.000000729 0.000000098 17 6 -0.000000313 0.000001416 0.000000411 18 6 -0.000000010 -0.000000925 -0.000001297 19 6 0.000000455 -0.000000366 0.000000229 20 6 -0.000000324 0.000001689 0.000000490 21 6 -0.000000000 -0.000001300 0.000003049 22 6 0.000000599 -0.000002158 -0.000001488 23 6 -0.000000406 0.000000756 -0.000000095 24 6 0.000000115 -0.000000235 -0.000001069 25 6 -0.000000331 0.000000110 0.000004239 26 6 0.000000228 -0.000001037 -0.000001201 27 6 -0.000000186 0.000000948 -0.000000762 28 6 0.000000263 -0.000000411 -0.000000980 29 6 -0.000000364 0.000001495 -0.000000629 30 6 -0.000000064 0.000000827 -0.000000777 31 6 -0.000000414 0.000001325 -0.000000589 32 1 0.000000169 -0.000000906 -0.000001508 33 1 0.000000167 -0.000001123 0.000001107 34 1 0.000000282 -0.000001916 0.000000697 35 1 -0.000000184 0.000001552 -0.000001788 36 1 -0.000000113 0.000001182 -0.000002037 37 1 0.000000001 0.000000549 -0.000002951 38 1 -0.000000284 0.000001141 0.000001397 39 1 -0.000000397 0.000002134 0.000000647 40 1 0.000000136 -0.000001132 -0.000000276 41 1 -0.000000536 0.000002584 0.000000649 42 1 0.000000266 -0.000002271 0.000002697 43 1 0.000000571 -0.000002805 -0.000001671 44 1 -0.000000302 0.000000785 0.000004605 45 1 0.000000408 -0.000001872 -0.000001706 46 1 -0.000000214 0.000001396 -0.000000478 47 1 0.000000237 -0.000000882 -0.000001379 48 1 -0.000000411 0.000002422 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004605 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000070 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= -1.06D-10 DEPred=-3.27D-11 R= 3.25D+00 Trust test= 3.25D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-7.70402303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43896 0.56104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 0.00000 -0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 -0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 0.00000 -0.00000 0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 -0.00000 -0.00000 1.85559 A18 1.91960 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94539 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 0.00000 2.14776 A28 2.10566 0.00000 -0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 -0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 -0.00000 0.00000 1.98246 A37 2.10991 -0.00000 -0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 -0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A41 2.15818 0.00000 -0.00000 0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 -0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 -0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 -0.00000 0.00000 2.07608 A47 2.20659 -0.00000 -0.00000 0.00000 -0.00000 2.20659 A48 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 -0.00000 0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 -0.00000 0.00000 2.12195 A53 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 0.00000 -0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 -0.00000 0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 -0.00000 0.00000 2.10757 A59 2.25335 0.00000 -0.00000 0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 -0.00000 0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 -0.00000 -0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 -0.00000 0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 -0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 -0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 -0.00000 0.00000 -0.00000 0.00000 2.15755 A69 2.10937 0.00000 -0.00000 0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 -0.00000 0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 -0.00000 0.00000 2.07294 A72 2.10944 -0.00000 -0.00000 0.00000 -0.00000 2.10944 A73 2.07260 -0.00000 -0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 -0.00000 0.00000 2.10114 A75 2.09127 -0.00000 -0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 -0.00000 -0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 -0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 0.00000 0.00000 -0.00000 0.00000 2.09205 A82 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 -0.00000 0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D1 0.00654 -0.00000 -0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 -0.00000 -0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13334 0.00000 -0.00000 0.00000 -0.00000 3.13333 D5 -2.80376 0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 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-0.00000 -3.06226 D43 1.13651 0.00000 -0.00000 -0.00000 -0.00000 1.13650 D44 -0.96442 0.00000 -0.00000 -0.00000 -0.00000 -0.96442 D45 -0.95673 -0.00000 -0.00000 -0.00000 -0.00000 -0.95674 D46 -3.04115 -0.00000 -0.00000 -0.00000 -0.00000 -3.04116 D47 1.14111 -0.00000 -0.00000 -0.00000 -0.00000 1.14110 D48 -3.09023 -0.00000 -0.00000 -0.00000 -0.00000 -3.09023 D49 0.05674 0.00000 0.00000 -0.00000 0.00000 0.05674 D50 1.13269 -0.00000 -0.00000 -0.00000 -0.00000 1.13268 D51 -2.00352 -0.00000 -0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 0.00000 0.00000 -0.00000 0.00000 -0.97995 D53 2.16702 0.00000 0.00000 0.00000 0.00000 2.16702 D54 1.12569 0.00000 0.00001 0.00000 0.00001 1.12570 D55 -0.97618 0.00000 0.00001 0.00000 0.00001 -0.97618 D56 -3.06617 0.00000 0.00001 0.00000 0.00001 -3.06617 D57 -1.06771 0.00000 0.00000 0.00000 0.00000 -1.06771 D58 3.11360 0.00000 0.00001 0.00000 0.00001 3.11360 D59 1.02361 0.00000 0.00001 0.00000 0.00001 1.02361 D60 -3.11752 -0.00000 0.00000 -0.00000 0.00000 -3.11752 D61 1.06379 -0.00000 0.00001 -0.00000 0.00001 1.06379 D62 -1.02620 0.00000 0.00001 -0.00000 0.00001 -1.02620 D63 1.92716 0.00000 0.00002 0.00000 0.00002 1.92718 D64 -1.24114 0.00000 0.00002 0.00000 0.00002 -1.24111 D65 -2.17873 0.00000 0.00002 0.00000 0.00002 -2.17870 D66 0.93616 0.00000 0.00002 0.00000 0.00003 0.93619 D67 -0.11114 0.00000 0.00002 0.00000 0.00002 -0.11111 D68 3.00375 0.00000 0.00002 0.00000 0.00003 3.00378 D69 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D70 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D71 3.13621 -0.00000 -0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 -0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D74 0.00735 -0.00000 -0.00000 -0.00000 -0.00000 0.00735 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 -0.00000 -0.00000 0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D85 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00175 D86 -3.13559 0.00000 0.00001 -0.00000 0.00001 -3.13558 D87 3.13902 -0.00000 -0.00000 -0.00000 -0.00001 3.13901 D88 0.00169 -0.00000 0.00000 -0.00000 0.00000 0.00169 D89 -3.04739 0.00000 0.00004 -0.00000 0.00004 -3.04735 D90 0.09478 0.00000 0.00004 -0.00000 0.00004 0.09482 D91 0.09869 0.00000 0.00004 -0.00000 0.00004 0.09873 D92 -3.04233 0.00000 0.00004 -0.00000 0.00004 -3.04228 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D95 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 -0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D100 3.13818 -0.00000 -0.00000 0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D102 0.01224 0.00000 0.00001 -0.00000 0.00001 0.01224 D103 0.00435 0.00000 0.00000 -0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00001 -0.00000 0.00001 -3.12993 D105 3.13753 -0.00000 -0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 -0.00000 -0.00000 0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 -0.00000 0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 -0.00000 0.00000 -0.00000 3.14009 D109 -0.00224 0.00000 -0.00000 0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D111 3.13215 0.00000 -0.00000 0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 -0.00000 0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D124 -0.00095 0.00000 -0.00000 0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.777394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709271 2.571365 2 9 0 -3.564333 -1.101380 1.742723 3 9 0 -7.000656 -1.092418 -1.427742 4 8 0 -0.861640 0.273332 -1.259787 5 7 0 -2.120097 2.033936 0.719865 6 7 0 1.546554 -1.026233 0.237134 7 7 0 -1.816556 2.732716 -0.393791 8 7 0 -3.499020 3.732983 0.722363 9 7 0 8.638072 0.955696 -1.671399 10 6 0 -1.551098 -0.214864 -0.139025 11 6 0 -0.886724 -1.567966 0.262912 12 6 0 -1.421554 0.801591 1.018294 13 6 0 -3.028170 -0.455073 -0.473507 14 6 0 -0.802803 -2.519052 -0.932062 15 6 0 0.476094 -1.389257 0.874511 16 6 0 -3.962145 -0.883086 0.470040 17 6 0 -3.505826 -0.255418 -1.770190 18 6 0 2.646859 -0.972232 1.061827 19 6 0 -5.298108 -1.104225 0.181641 20 6 0 -4.838133 -0.464452 -2.111030 21 6 0 -3.125342 2.640822 1.368300 22 6 0 2.399014 -1.310566 2.369017 23 6 0 -5.713731 -0.885735 -1.123069 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673261 3.739746 -0.348553 26 6 0 5.121319 -0.598907 1.252626 27 6 0 4.005410 -0.137012 -0.837296 28 6 0 6.329458 -0.207882 0.701071 29 6 0 5.208893 0.255653 -1.400058 30 6 0 6.380263 0.223334 -0.632141 31 6 0 7.625031 0.627056 -1.205559 32 1 0 -1.531941 -2.012257 1.027366 33 1 0 -0.362457 1.029545 1.164172 34 1 0 -1.834805 0.404885 1.945662 35 1 0 -0.143714 -2.105454 -1.696712 36 1 0 -1.792610 -2.678746 -1.367351 37 1 0 -0.405886 -3.486459 -0.613706 38 1 0 -1.052406 1.228928 -1.322058 39 1 0 -2.797166 0.066035 -2.525143 40 1 0 -5.986651 -1.434905 0.949969 41 1 0 -5.197082 -0.306513 -3.121713 42 1 0 -3.540226 2.262356 2.292245 43 1 0 3.081813 -1.342835 3.205992 44 1 0 -2.693197 4.502179 -1.115161 45 1 0 5.103096 -0.938007 2.283146 46 1 0 3.093011 -0.114421 -1.422604 47 1 0 7.237088 -0.236646 1.294419 48 1 0 5.248632 0.588975 -2.431682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603972 4.267252 6.291342 0.000000 5 N 5.065630 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328566 8.708099 3.119141 4.800208 7 N 5.924176 4.724374 6.524998 2.776758 1.349319 8 N 7.146095 4.941302 6.337893 4.780573 2.188195 9 N 9.347200 12.836919 15.774154 9.533078 11.073344 10 C 3.855034 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663280 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915612 4.097599 6.379214 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299113 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249736 9.964283 4.387583 5.646047 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946988 3.786421 6.064074 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129211 5.858989 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627165 11.121977 5.182229 6.599860 25 C 7.065178 5.348266 6.575774 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547428 7.723587 27 C 4.970653 8.055279 11.063223 4.902557 6.682784 28 C 6.075740 9.988517 13.527977 7.469165 8.741915 29 C 6.288124 9.417436 12.283775 6.072179 7.833929 30 C 6.762371 10.309696 13.468970 7.269223 8.795585 31 C 8.187135 11.699646 14.728091 8.494213 10.032651 32 H 2.769453 2.339242 6.064693 3.302164 4.100264 33 H 3.272992 3.889419 7.435485 2.587782 2.072561 34 H 3.395220 2.302453 6.348842 3.352500 2.058586 35 H 4.378018 4.953637 6.936587 2.522884 5.184639 36 H 4.785773 3.911476 5.444614 3.097263 5.164600 37 H 3.825246 4.606207 7.062937 3.842025 5.932258 38 H 5.199044 4.597064 6.386039 0.976439 2.440789 39 H 6.456632 4.490666 4.496179 2.321715 3.855014 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450070 42 H 5.850906 3.408413 6.088299 4.873189 2.131038 43 H 2.446998 6.809605 11.099116 6.173005 6.681562 44 H 8.000524 6.350295 7.067632 4.610712 3.128576 45 H 4.433103 8.685797 12.660779 7.042570 7.965601 46 H 4.898828 7.437312 10.140938 3.976950 6.031758 47 H 6.776344 10.845250 14.520876 8.507258 9.645857 48 H 7.111679 9.897035 12.404839 6.229639 8.143606 6 7 8 9 10 6 N 0.000000 7 N 5.083137 0.000000 8 N 6.952943 2.253224 0.000000 9 N 7.606587 10.681261 12.678818 0.000000 10 C 3.224169 2.970455 4.485742 10.370032 0.000000 11 C 2.492986 4.448788 5.927499 10.041522 1.560074 12 C 3.572228 2.424718 3.605066 10.414138 1.545752 13 C 4.664691 3.411212 4.380824 11.812130 1.533402 14 C 3.019107 5.375733 7.006757 10.087150 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292293 4.646099 12.912487 2.575000 17 C 5.490906 3.698250 4.703212 12.204540 2.546233 18 C 1.376119 5.980597 7.747652 6.861637 4.431534 19 C 6.845332 5.212912 5.189188 14.208946 3.864437 20 C 6.825958 4.722364 5.238301 13.557957 3.841314 21 C 6.045945 2.196891 1.322757 12.266105 3.592383 22 C 2.313537 6.461599 7.933199 7.770891 4.805644 23 C 7.387939 5.367775 5.444549 14.479841 4.329657 24 C 2.451807 6.695908 8.596752 5.392259 5.540076 25 C 6.392529 1.322913 1.352326 11.723784 4.116077 26 C 3.740691 7.870484 9.662127 4.830556 6.826810 27 C 2.826851 6.505946 8.586377 4.832318 5.600752 28 C 4.874536 8.729455 10.589138 3.508879 7.925211 29 C 4.211455 7.517004 9.613753 3.510407 6.892682 30 C 5.067721 8.575643 10.571308 2.591161 7.958748 31 C 6.462399 9.707540 11.709320 1.162439 9.276188 32 H 3.327738 4.961398 6.080313 10.932577 2.142769 33 H 2.954648 2.728084 4.164349 9.436918 2.158644 34 H 4.049785 3.300329 3.916926 11.093587 2.193285 35 H 2.785944 5.282414 7.155232 9.300055 2.825146 36 H 4.056500 5.498393 6.956221 11.049921 2.763662 37 H 3.254023 6.380948 7.966988 10.131369 3.498595 38 H 3.777754 1.925354 4.054118 9.700621 1.932045 39 H 5.262237 3.551823 4.948273 11.501524 2.706502 40 H 7.577884 6.046855 5.739963 15.048889 4.727424 41 H 7.568123 5.301550 5.829053 13.968109 4.711478 42 H 6.396377 3.225999 2.151504 12.873569 4.000541 43 H 3.357286 7.318646 8.674082 7.742364 5.824545 44 H 7.097009 2.102349 2.148838 11.886320 4.950528 45 H 4.104014 8.277789 9.912144 5.632104 7.118156 46 H 2.444926 5.767885 7.928321 5.652853 4.819275 47 H 5.841530 9.676551 11.460769 3.490059 8.904350 48 H 4.841163 7.659341 9.816018 3.492967 7.220717 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438504 5.901751 4.274156 2.218382 19 C 4.436437 4.399977 2.450151 4.842504 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569725 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935945 5.559447 7.037313 5.324592 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165645 6.695184 8.331530 6.599624 4.727128 27 C 5.214505 5.811723 7.050160 5.366750 4.117581 28 C 7.356295 7.822905 9.434296 7.673185 5.973910 29 C 6.576290 7.078792 8.319425 6.637657 5.502616 30 C 7.537835 7.995414 9.434194 7.694612 6.303147 31 C 8.912042 9.317546 10.733014 9.000065 7.713593 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576369 34 H 2.760914 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871508 3.911011 6.383691 5.610265 43 H 4.945876 5.446549 7.187401 5.796311 3.496817 44 H 6.481442 4.456799 5.009818 7.273568 6.979413 45 H 6.352647 6.870014 8.599410 6.907742 4.857677 46 H 4.559829 5.213286 6.203684 4.604372 3.708126 47 H 8.296549 8.725036 10.418675 8.649071 6.871381 48 H 7.039589 7.512584 8.569127 6.966244 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731627 4.287551 6.816626 4.489371 4.968110 22 C 6.652307 7.287901 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790310 1.469619 9.260200 9.158668 25 C 4.868459 4.321522 7.245383 5.534888 5.046611 26 C 9.121541 9.147843 2.509727 10.486506 10.512989 27 C 8.108494 7.569873 2.479903 9.408995 8.940798 28 C 10.316315 10.141114 3.778347 11.673625 11.519064 29 C 9.428781 8.737534 3.759335 10.712055 10.097859 30 C 10.459654 9.962886 4.270505 11.781723 11.336338 31 C 11.804694 11.180051 5.699207 13.112177 12.543593 32 H 2.737066 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615739 5.466169 5.743749 34 H 2.891696 4.127453 4.771051 4.169371 5.121765 35 H 4.557347 3.838206 4.084241 5.576599 4.990202 36 H 3.362630 2.994980 5.340598 4.143309 3.838146 37 H 4.538616 4.624577 4.295114 5.499223 5.569499 38 H 4.017312 2.902305 4.920627 5.072544 4.221581 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659542 4.779513 7.089183 4.344958 5.339370 43 H 7.570610 8.327175 2.219003 8.912167 9.579552 44 H 5.755359 4.870745 7.951393 6.316567 5.500902 45 H 9.244942 9.539863 2.743336 10.612681 10.879387 46 H 7.344942 6.609489 2.665950 8.600244 7.968658 47 H 11.248124 11.171498 4.654609 12.614361 12.548304 48 H 9.768590 8.819926 4.627223 10.996823 10.146692 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034211 8.842611 0.000000 24 C 7.809766 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589223 7.938351 0.000000 26 C 8.860962 3.027165 11.096148 1.402481 9.063286 27 C 7.964210 3.773351 9.752126 1.402074 7.737750 28 C 9.897148 4.409801 12.199401 2.423938 9.886072 29 C 9.100127 4.955238 10.985591 2.424430 8.681757 30 C 10.010121 5.216334 12.154659 2.801100 9.716577 31 C 11.236126 6.621421 13.424527 4.229821 10.792503 32 H 4.930143 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814903 6.126655 4.638947 3.869540 34 H 2.645420 4.587725 5.111642 6.034177 4.133730 35 H 6.388391 4.860809 5.730784 4.884353 6.510185 36 H 6.128439 5.779453 4.318536 6.387746 6.558242 37 H 6.990520 4.636659 5.932659 5.352264 7.578215 38 H 3.678116 5.655560 5.122436 5.609572 3.143103 39 H 4.679330 7.269671 3.373134 7.411562 4.271891 40 H 4.997364 8.505794 2.161842 9.976022 6.280265 41 H 5.756658 9.426394 2.144062 9.831603 5.516548 42 H 1.081222 6.931539 5.128252 8.198134 3.147717 43 H 7.601013 1.080640 9.813832 2.947279 8.460986 44 H 3.133524 8.476916 6.176836 8.503695 1.081383 45 H 9.019542 2.730976 11.340581 2.164020 9.448753 46 H 7.351763 4.035936 8.845528 2.145650 7.018410 47 H 10.754777 5.070998 13.190500 3.407457 10.803984 48 H 9.421962 5.897057 11.138252 3.408126 8.776284 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387776 33 H 5.721143 4.944187 6.821100 6.181757 7.024313 34 H 7.062262 6.492042 8.281284 7.799345 8.611931 35 H 6.220036 4.672107 7.159056 5.857749 7.008483 36 H 7.680653 6.352827 8.737936 7.591628 8.703934 37 H 6.509312 5.543313 7.605430 6.793195 7.733998 38 H 6.934324 5.261396 7.787771 6.336971 7.532049 39 H 8.798642 7.011783 9.683943 8.086950 9.371948 40 H 11.143495 10.233285 12.379583 11.563772 12.577495 41 H 11.211143 9.483310 12.144321 10.562407 11.853844 42 H 9.180959 8.513966 10.297795 9.706031 10.541620 43 H 2.920385 4.319168 4.255578 5.319335 5.297539 44 H 9.627780 8.152953 10.338843 8.975365 10.043380 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341317 3.261743 0.000000 34 H 9.973366 2.603377 1.780094 0.000000 35 H 8.249923 3.058834 4.249791 4.735872 0.000000 36 H 9.982308 2.499366 4.712258 4.526215 1.776515 37 H 9.042506 2.476770 4.853559 4.871831 1.774490 38 H 8.699065 4.031753 2.587880 3.459652 3.476232 39 H 10.520373 4.305859 4.524070 4.585745 3.527389 40 H 13.934700 4.492635 6.144181 4.649093 6.449378 41 H 12.998069 5.792899 6.597534 6.122849 5.550077 42 H 11.814051 4.889320 3.590347 2.545345 6.820985 43 H 6.631974 5.145994 4.654053 5.368062 5.917949 44 H 11.022277 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837741 5.915710 7.074724 6.688140 46 H 4.597401 5.567254 4.465459 5.991516 3.809952 47 H 2.673269 8.950976 7.705406 9.117835 8.180192 48 H 2.674341 8.044103 6.678965 8.328871 6.072686 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417421 0.000000 40 H 4.950464 6.148080 6.050198 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392284 7.163624 4.507817 5.346325 4.632110 43 H 6.816167 5.599041 6.648982 8.330259 9.345328 44 H 7.241570 8.324757 3.667312 4.655989 7.096518 45 H 7.994190 6.725715 7.455421 9.302789 11.180642 46 H 5.517981 4.926179 4.358805 5.995194 9.476975 47 H 9.725447 8.521577 8.815303 10.740900 13.282385 48 H 7.835171 7.203317 6.429921 8.063316 11.906437 41 42 43 44 45 41 H 0.000000 42 H 6.217330 0.000000 43 H 10.471576 7.594981 0.000000 44 H 5.780935 4.164694 9.283711 0.000000 45 H 11.649247 9.216801 2.258564 10.095855 0.000000 46 H 8.464604 7.965489 4.788844 7.408625 4.295500 47 H 13.195290 11.108158 4.705749 11.263796 2.454264 48 H 10.506712 10.117298 6.341164 8.950924 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320263612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2789 2540. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2402 721. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000502 -0.000002317 -0.000001591 2 9 0.000000345 -0.000001764 -0.000000244 3 9 -0.000000174 0.000000984 0.000000247 4 8 -0.000000214 0.000001041 0.000000467 5 7 -0.000000054 -0.000000757 0.000002387 6 7 0.000000039 -0.000000197 -0.000001134 7 7 -0.000000090 0.000000293 0.000002795 8 7 -0.000000019 -0.000000940 0.000004127 9 7 -0.000000333 0.000001840 -0.000000475 10 6 -0.000000029 0.000000013 0.000000166 11 6 0.000000105 -0.000000307 -0.000001219 12 6 0.000000167 -0.000001045 0.000001042 13 6 -0.000000038 0.000000298 0.000000155 14 6 -0.000000046 0.000000807 -0.000002076 15 6 0.000000201 -0.000000764 -0.000001260 16 6 0.000000070 -0.000000584 -0.000000188 17 6 -0.000000271 0.000001439 0.000000454 18 6 0.000000218 -0.000000865 -0.000001243 19 6 0.000000062 -0.000000410 -0.000000056 20 6 -0.000000336 0.000001692 0.000000466 21 6 0.000000073 -0.000001320 0.000002960 22 6 0.000000425 -0.000002070 -0.000001448 23 6 -0.000000153 0.000000753 0.000000262 24 6 0.000000136 -0.000000296 -0.000001073 25 6 -0.000000257 0.000000226 0.000003887 26 6 0.000000254 -0.000000923 -0.000001295 27 6 -0.000000127 0.000000910 -0.000000747 28 6 0.000000115 -0.000000369 -0.000001176 29 6 -0.000000191 0.000001457 -0.000000538 30 6 -0.000000097 0.000000830 -0.000000789 31 6 -0.000000263 0.000001391 -0.000000597 32 1 0.000000267 -0.000001013 -0.000001488 33 1 0.000000152 -0.000001078 0.000001075 34 1 0.000000308 -0.000001843 0.000000737 35 1 -0.000000200 0.000001506 -0.000001796 36 1 -0.000000105 0.000001147 -0.000002045 37 1 0.000000043 0.000000523 -0.000003013 38 1 -0.000000283 0.000001173 0.000001366 39 1 -0.000000416 0.000002159 0.000000598 40 1 0.000000229 -0.000001130 -0.000000233 41 1 -0.000000507 0.000002597 0.000000650 42 1 0.000000313 -0.000002223 0.000002656 43 1 0.000000594 -0.000002792 -0.000001641 44 1 -0.000000369 0.000000887 0.000004593 45 1 0.000000412 -0.000001860 -0.000001605 46 1 -0.000000238 0.000001390 -0.000000543 47 1 0.000000217 -0.000000879 -0.000001323 48 1 -0.000000433 0.000002389 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004593 RMS 0.000001252 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 0.000000026 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 7.64D-11 DEPred=-3.78D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.42577258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65910 0.34090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 0.00000 0.00000 -0.00000 0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 -0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 -0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 0.00000 2.69989 A1 1.56303 0.00000 -0.00000 0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 -0.00000 0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 -0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 -0.00000 0.00000 1.79091 A9 1.87364 0.00000 -0.00000 0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 0.00000 1.90768 A14 1.92523 0.00000 -0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 -0.00000 0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 -0.00000 0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 -0.00000 0.00000 -0.00000 1.87368 A21 1.94442 0.00000 -0.00000 0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 -0.00000 0.00000 1.89467 A25 1.94539 -0.00000 0.00000 -0.00000 0.00000 1.94539 A26 1.90676 0.00000 -0.00000 0.00000 0.00000 1.90676 A27 2.14776 0.00000 -0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 -0.00000 0.00000 0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 -0.00000 0.00000 1.92059 A33 1.90007 -0.00000 -0.00000 0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 0.00000 -0.00000 1.89180 A36 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0.00000 0.00000 1.92752 A55 2.14395 -0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 0.00000 1.92226 A58 2.10757 0.00000 -0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 -0.00000 0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 0.00000 -0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 0.00000 0.00000 -0.00000 0.00000 2.08429 A65 2.07316 -0.00000 -0.00000 0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 -0.00000 0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 -0.00000 0.00000 2.12281 A68 2.15755 0.00000 -0.00000 0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 0.00000 -0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 -0.00000 0.00000 0.00000 0.00000 2.10944 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.682504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709264 2.571364 2 9 0 -3.564334 -1.101386 1.742719 3 9 0 -7.000653 -1.092419 -1.427748 4 8 0 -0.861640 0.273340 -1.259783 5 7 0 -2.120103 2.033935 0.719873 6 7 0 1.546556 -1.026232 0.237133 7 7 0 -1.816562 2.732720 -0.393781 8 7 0 -3.499032 3.732977 0.722373 9 7 0 8.638078 0.955678 -1.671405 10 6 0 -1.551098 -0.214861 -0.139023 11 6 0 -0.886722 -1.567963 0.262910 12 6 0 -1.421557 0.801591 1.018299 13 6 0 -3.028170 -0.455071 -0.473508 14 6 0 -0.802800 -2.519045 -0.932067 15 6 0 0.476095 -1.389254 0.874509 16 6 0 -3.962144 -0.883088 0.470037 17 6 0 -3.505824 -0.255412 -1.770191 18 6 0 2.646860 -0.972229 1.061826 19 6 0 -5.298108 -1.104228 0.181637 20 6 0 -4.838131 -0.464447 -2.111032 21 6 0 -3.125351 2.640816 1.368308 22 6 0 2.399014 -1.310560 2.369016 23 6 0 -5.713730 -0.885735 -1.123073 24 6 0 3.941208 -0.567678 0.495451 25 6 0 -2.673270 3.739747 -0.348541 26 6 0 5.121317 -0.598887 1.252632 27 6 0 4.005417 -0.137036 -0.837304 28 6 0 6.329457 -0.207867 0.701075 29 6 0 5.208901 0.255625 -1.400068 30 6 0 6.380267 0.223325 -0.632144 31 6 0 7.625036 0.627042 -1.205563 32 1 0 -1.531939 -2.012257 1.027363 33 1 0 -0.362460 1.029547 1.164177 34 1 0 -1.834807 0.404882 1.945666 35 1 0 -0.143712 -2.105444 -1.696716 36 1 0 -1.792608 -2.678741 -1.367356 37 1 0 -0.405881 -3.486453 -0.613714 38 1 0 -1.052407 1.228935 -1.322052 39 1 0 -2.797165 0.066044 -2.525142 40 1 0 -5.986650 -1.434912 0.949963 41 1 0 -5.197080 -0.306505 -3.121714 42 1 0 -3.540236 2.262345 2.292250 43 1 0 3.081812 -1.342829 3.205992 44 1 0 -2.693207 4.502182 -1.115146 45 1 0 5.103090 -0.937967 2.283159 46 1 0 3.093021 -0.114460 -1.422618 47 1 0 7.237084 -0.236615 1.294429 48 1 0 5.248643 0.588928 -2.431697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603969 4.267252 6.291342 0.000000 5 N 5.065624 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328568 8.708100 3.119143 4.800213 7 N 5.924170 4.724374 6.524997 2.776759 1.349319 8 N 7.146090 4.941299 6.337888 4.780572 2.188195 9 N 9.347201 12.836924 15.774156 9.533083 11.073359 10 C 3.855032 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663275 2.955943 6.379400 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417160 2.905838 14 C 3.915615 4.097598 6.379213 2.812165 5.019345 15 C 1.747908 4.142671 7.828810 3.018104 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249028 3.613811 3.609941 2.744413 3.655373 18 C 2.535926 6.249738 9.964284 4.387583 5.646051 19 C 6.528529 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652270 21 C 5.946983 3.786419 6.064069 4.199546 1.341379 22 C 1.711330 5.999793 10.139859 5.129209 5.858987 23 C 7.487970 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627168 11.121978 5.182230 6.599867 25 C 7.065172 5.348264 6.575771 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547426 7.723584 27 C 4.970654 8.055285 11.063226 4.902565 6.682807 28 C 6.075740 9.988518 13.527977 7.469164 8.741915 29 C 6.288125 9.417443 12.283778 6.072188 7.833953 30 C 6.762371 10.309700 13.468972 7.269226 8.795598 31 C 8.187135 11.699651 14.728092 8.494217 10.032666 32 H 2.769453 2.339242 6.064694 3.302164 4.100263 33 H 3.272987 3.889419 7.435484 2.587781 2.072560 34 H 3.395214 2.302454 6.348842 3.352500 2.058586 35 H 4.378020 4.953636 6.936585 2.522884 5.184639 36 H 4.785775 3.911474 5.444613 3.097265 5.164600 37 H 3.825251 4.606207 7.062937 3.842026 5.932258 38 H 5.199040 4.597064 6.386038 0.976439 2.440789 39 H 6.456631 4.490666 4.496179 2.321715 3.855014 40 H 6.931661 2.570471 2.607492 5.836679 5.199619 41 H 8.349398 5.192342 2.596162 4.753846 5.450068 42 H 5.850901 3.408409 6.088294 4.873188 2.131038 43 H 2.446997 6.809605 11.099116 6.173003 6.681560 44 H 8.000519 6.350294 7.067628 4.610712 3.128576 45 H 4.433103 8.685794 12.660778 7.042564 7.965587 46 H 4.898829 7.437322 10.140941 3.976965 6.031793 47 H 6.776344 10.845249 14.520875 8.507255 9.645852 48 H 7.111680 9.897044 12.404842 6.229651 8.143639 6 7 8 9 10 6 N 0.000000 7 N 5.083143 0.000000 8 N 6.952949 2.253224 0.000000 9 N 7.606587 10.681278 12.678841 0.000000 10 C 3.224171 2.970456 4.485741 10.370037 0.000000 11 C 2.492986 4.448789 5.927498 10.041521 1.560074 12 C 3.572233 2.424718 3.605066 10.414149 1.545752 13 C 4.664692 3.411212 4.380821 11.812134 1.533402 14 C 3.019105 5.375733 7.006756 10.087145 2.549144 15 C 1.297660 4.884210 6.485525 8.865571 2.552638 16 C 5.515480 4.292293 4.646096 12.912491 2.575000 17 C 5.490907 3.698249 4.703208 12.204542 2.546233 18 C 1.376119 5.980600 7.747657 6.861637 4.431535 19 C 6.845333 5.212911 5.189184 14.208949 3.864437 20 C 6.825959 4.722363 5.238296 13.557959 3.841314 21 C 6.045950 2.196891 1.322757 12.266124 3.592382 22 C 2.313537 6.461597 7.933199 7.770892 4.805643 23 C 7.387940 5.367774 5.444544 14.479843 4.329657 24 C 2.451807 6.695915 8.596762 5.392259 5.540079 25 C 6.392535 1.322913 1.352326 11.723805 4.116077 26 C 3.740692 7.870480 9.662124 4.830556 6.826808 27 C 2.826850 6.505971 8.586405 4.832318 5.600760 28 C 4.874536 8.729455 10.589141 3.508879 7.925211 29 C 4.211455 7.517030 9.613783 3.510407 6.892690 30 C 5.067721 8.575656 10.571325 2.591161 7.958752 31 C 6.462399 9.707556 11.709341 1.162439 9.276193 32 H 3.327738 4.961398 6.080312 10.932576 2.142769 33 H 2.954655 2.728084 4.164349 9.436931 2.158644 34 H 4.049789 3.300329 3.916926 11.093597 2.193285 35 H 2.785943 5.282414 7.155231 9.300051 2.825146 36 H 4.056499 5.498394 6.956219 11.049916 2.763663 37 H 3.254019 6.380949 7.966987 10.131359 3.498595 38 H 3.777757 1.925354 4.054118 9.700630 1.932045 39 H 5.262238 3.551823 4.948269 11.501526 2.706502 40 H 7.577885 6.046854 5.739959 15.048892 4.727424 41 H 7.568123 5.301549 5.829048 13.968110 4.711478 42 H 6.396383 3.225999 2.151504 12.873588 4.000539 43 H 3.357286 7.318643 8.674081 7.742365 5.824543 44 H 7.097015 2.102349 2.148838 11.886342 4.950528 45 H 4.104016 8.277774 9.912128 5.632104 7.118151 46 H 2.444924 5.767924 7.928362 5.652853 4.819288 47 H 5.841530 9.676544 11.460764 3.490060 8.904348 48 H 4.841162 7.659378 9.816060 3.492967 7.220729 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824096 4.485283 17 C 3.565948 3.638283 1.396210 3.623924 4.912811 18 C 3.671426 4.438507 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842503 5.822605 20 C 4.739935 4.802972 2.440806 4.679234 6.165202 21 C 4.893586 2.531437 3.603643 6.108203 5.427312 22 C 3.911266 4.569724 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935946 5.559453 7.037315 5.324590 3.581296 25 C 5.633597 3.473874 4.211659 6.558326 6.141742 26 C 6.165646 6.695181 8.331529 6.599627 4.727129 27 C 5.214504 5.811740 7.050166 5.366740 4.117581 28 C 7.356296 7.822905 9.434296 7.673186 5.973910 29 C 6.576289 7.078809 8.319431 6.637647 5.502616 30 C 7.537835 7.995424 9.434197 7.694608 6.303147 31 C 8.912042 9.317557 10.733018 9.000060 7.713593 32 H 1.094573 2.816027 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177924 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743810 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620470 6.463347 41 H 5.623712 5.711581 3.426257 5.385127 7.023322 42 H 5.082384 2.871508 3.911008 6.383689 5.610266 43 H 4.945876 5.446547 7.187400 5.796312 3.496817 44 H 6.481442 4.456799 5.009816 7.273568 6.979414 45 H 6.352650 6.870004 8.599407 6.907751 4.857679 46 H 4.559828 5.213313 6.203693 4.604356 3.708125 47 H 8.296550 8.725032 10.418674 8.649075 6.871382 48 H 7.039588 7.512607 8.569135 6.966230 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731623 4.287548 6.816630 4.489367 4.968106 22 C 6.652307 7.287900 1.372822 8.004554 8.553537 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909685 7.790311 1.469619 9.260201 9.158669 25 C 4.868457 4.321520 7.245387 5.534886 5.046608 26 C 9.121540 9.147841 2.509727 10.486506 10.512988 27 C 8.108500 7.569877 2.479904 9.409000 8.940801 28 C 10.316315 10.141113 3.778348 11.673626 11.519063 29 C 9.428787 8.737539 3.759335 10.712059 10.097862 30 C 10.459657 9.962888 4.270505 11.781726 11.336340 31 C 11.804697 11.180053 5.699207 13.112180 12.543595 32 H 2.737067 3.848251 4.306414 3.965325 4.814161 33 H 4.134940 4.488026 3.615743 5.466169 5.743748 34 H 2.891697 4.127454 4.771053 4.169372 5.121765 35 H 4.557346 3.838205 4.084241 5.576597 4.990200 36 H 3.362628 2.994981 5.340598 4.143308 3.838146 37 H 4.538615 4.624577 4.295112 5.499223 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659538 4.779510 7.089187 4.344953 5.339365 43 H 7.570610 8.327174 2.219003 8.912167 9.579551 44 H 5.755358 4.870743 7.951396 6.316565 5.500899 45 H 9.244939 9.539860 2.743336 10.612679 10.879385 46 H 7.344950 6.609496 2.665950 8.600251 7.968663 47 H 11.248123 11.171496 4.654609 12.614361 12.548303 48 H 9.768598 8.819932 4.627223 10.996829 10.146697 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034207 8.842611 0.000000 24 C 7.809775 2.537811 9.794826 0.000000 25 C 2.087964 7.656290 5.589220 7.938360 0.000000 26 C 8.860959 3.027165 11.096148 1.402481 9.063282 27 C 7.964235 3.773351 9.752129 1.402074 7.737777 28 C 9.897150 4.409801 12.199400 2.423938 9.886073 29 C 9.100153 4.955239 10.985594 2.424430 8.681787 30 C 10.010137 5.216334 12.154661 2.801100 9.716593 31 C 11.236144 6.621422 13.424529 4.229822 10.792522 32 H 4.930142 4.212457 4.835370 5.685515 6.023396 33 H 3.204906 3.814902 6.126655 4.638954 3.869540 34 H 2.645420 4.587723 5.111642 6.034182 4.133730 35 H 6.388390 4.860810 5.730781 4.884352 6.510184 36 H 6.128437 5.779454 4.318535 6.387744 6.558242 37 H 6.990518 4.636661 5.932659 5.352259 7.578214 38 H 3.678116 5.655557 5.122436 5.609575 3.143103 39 H 4.679328 7.269670 3.373134 7.411563 4.271889 40 H 4.997360 8.505794 2.161842 9.976024 6.280263 41 H 5.756654 9.426393 2.144062 9.831603 5.516545 42 H 1.081221 6.931539 5.128247 8.198142 3.147717 43 H 7.601013 1.080640 9.813832 2.947279 8.460984 44 H 3.133524 8.476914 6.176833 8.503704 1.081383 45 H 9.019528 2.730976 11.340580 2.164020 9.448737 46 H 7.351800 4.035937 8.845533 2.145650 7.018452 47 H 10.754773 5.070998 13.190499 3.407457 10.803977 48 H 9.421999 5.897058 11.138256 3.408126 8.776327 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136428 8.072412 7.514960 8.387776 33 H 5.721140 4.944209 6.821101 6.181778 7.024325 34 H 7.062260 6.492058 8.281285 7.799361 8.611940 35 H 6.220040 4.672097 7.159059 5.857739 7.008479 36 H 7.680656 6.352819 8.737938 7.591620 8.703930 37 H 6.509316 5.543297 7.605431 6.793178 7.733990 38 H 6.934321 5.261411 7.787770 6.336987 7.532056 39 H 8.798640 7.011787 9.683942 8.086954 9.371949 40 H 11.143495 10.233290 12.379583 11.563776 12.577498 41 H 11.211142 9.483312 12.144320 10.562409 11.853845 42 H 9.180957 8.513990 10.297797 9.706057 10.541635 43 H 2.920384 4.319170 4.255578 5.319337 5.297540 44 H 9.627776 8.152982 10.338844 8.975396 10.043398 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341330 3.261744 0.000000 34 H 9.973376 2.603377 1.780094 0.000000 35 H 8.249919 3.058834 4.249792 4.735872 0.000000 36 H 9.982304 2.499366 4.712259 4.526215 1.776515 37 H 9.042497 2.476770 4.853559 4.871831 1.774490 38 H 8.699073 4.031753 2.587879 3.459652 3.476232 39 H 10.520374 4.305860 4.524069 4.585746 3.527387 40 H 13.934703 4.492636 6.144181 4.649093 6.449376 41 H 12.998069 5.792900 6.597534 6.122850 5.550075 42 H 11.814069 4.889318 3.590348 2.545345 6.820984 43 H 6.631975 5.145994 4.654051 5.368060 5.917951 44 H 11.022297 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837743 5.915698 7.074713 6.688150 46 H 4.597401 5.567252 4.465491 5.991539 3.809933 47 H 2.673270 8.950977 7.705401 9.117831 8.180197 48 H 2.674341 8.044101 6.678993 8.328893 6.072671 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143795 4.689566 2.417420 0.000000 40 H 4.950462 6.148080 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392281 7.163623 4.507816 5.346322 4.632104 43 H 6.816168 5.599043 6.648979 8.330258 9.345328 44 H 7.241570 8.324757 3.667312 4.655987 7.096516 45 H 7.994198 6.725728 7.455411 9.302786 11.180640 46 H 5.517967 4.926152 4.358830 5.995201 9.476981 47 H 9.725452 8.521583 8.815298 10.740897 13.282384 48 H 7.835158 7.203294 6.429943 8.063323 11.906443 41 42 43 44 45 41 H 0.000000 42 H 6.217326 0.000000 43 H 10.471576 7.594981 0.000000 44 H 5.780932 4.164694 9.283709 0.000000 45 H 11.649245 9.216788 2.258561 10.095838 0.000000 46 H 8.464608 7.965523 4.788846 7.408668 4.295500 47 H 13.195289 11.108154 4.705748 11.263789 2.454264 48 H 10.506715 10.117333 6.341166 8.950970 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318939584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1450 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2256. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2813 2586. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000475 -0.000002317 -0.000001622 2 9 0.000000317 -0.000001742 -0.000000349 3 9 -0.000000187 0.000000982 0.000000254 4 8 -0.000000214 0.000001067 0.000000445 5 7 0.000000038 -0.000000775 0.000002240 6 7 0.000000101 -0.000000135 -0.000001129 7 7 -0.000000186 0.000000284 0.000002877 8 7 -0.000000039 -0.000000752 0.000004051 9 7 -0.000000250 0.000001881 -0.000000505 10 6 0.000000017 0.000000054 0.000000154 11 6 0.000000103 -0.000000286 -0.000001175 12 6 0.000000142 -0.000000975 0.000001072 13 6 -0.000000073 0.000000286 0.000000112 14 6 -0.000000037 0.000000781 -0.000002089 15 6 0.000000194 -0.000000808 -0.000001214 16 6 0.000000100 -0.000000627 -0.000000005 17 6 -0.000000280 0.000001438 0.000000429 18 6 0.000000177 -0.000000901 -0.000001256 19 6 0.000000106 -0.000000404 -0.000000003 20 6 -0.000000330 0.000001694 0.000000461 21 6 0.000000138 -0.000001432 0.000003006 22 6 0.000000460 -0.000002058 -0.000001473 23 6 -0.000000166 0.000000771 0.000000170 24 6 0.000000109 -0.000000290 -0.000001095 25 6 -0.000000220 0.000000145 0.000003888 26 6 0.000000292 -0.000000946 -0.000001286 27 6 -0.000000112 0.000000941 -0.000000765 28 6 0.000000152 -0.000000354 -0.000001258 29 6 -0.000000138 0.000001476 -0.000000483 30 6 -0.000000027 0.000000858 -0.000000819 31 6 -0.000000515 0.000001298 -0.000000493 32 1 0.000000258 -0.000001002 -0.000001494 33 1 0.000000135 -0.000001090 0.000001081 34 1 0.000000306 -0.000001862 0.000000737 35 1 -0.000000195 0.000001515 -0.000001802 36 1 -0.000000111 0.000001152 -0.000002046 37 1 0.000000037 0.000000524 -0.000003006 38 1 -0.000000274 0.000001130 0.000001372 39 1 -0.000000417 0.000002146 0.000000609 40 1 0.000000205 -0.000001131 -0.000000229 41 1 -0.000000507 0.000002590 0.000000660 42 1 0.000000272 -0.000002240 0.000002727 43 1 0.000000592 -0.000002791 -0.000001645 44 1 -0.000000371 0.000000883 0.000004597 45 1 0.000000410 -0.000001892 -0.000001616 46 1 -0.000000234 0.000001410 -0.000000524 47 1 0.000000197 -0.000000906 -0.000001333 48 1 -0.000000451 0.000002409 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004597 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000027 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 3.59D-11 DEPred=-6.68D-12 R=-5.38D+00 Trust test=-5.38D+00 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.25726494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 0.00000 0.00000 -0.00000 -0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 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0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.148841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709287 2.571366 2 9 0 -3.564332 -1.101367 1.742728 3 9 0 -7.000660 -1.092416 -1.427729 4 8 0 -0.861640 0.273314 -1.259796 5 7 0 -2.120084 2.033937 0.719848 6 7 0 1.546550 -1.026235 0.237138 7 7 0 -1.816544 2.732708 -0.393815 8 7 0 -3.498993 3.732996 0.722344 9 7 0 8.638059 0.955733 -1.671386 10 6 0 -1.551097 -0.214871 -0.139030 11 6 0 -0.886727 -1.567973 0.262916 12 6 0 -1.421546 0.801590 1.018283 13 6 0 -3.028171 -0.455078 -0.473507 14 6 0 -0.802809 -2.519067 -0.932051 15 6 0 0.476091 -1.389265 0.874514 16 6 0 -3.962145 -0.883080 0.470045 17 6 0 -3.505828 -0.255431 -1.770191 18 6 0 2.646856 -0.972238 1.061829 19 6 0 -5.298110 -1.104217 0.181651 20 6 0 -4.838137 -0.464463 -2.111026 21 6 0 -3.125320 2.640836 1.368286 22 6 0 2.399013 -1.310580 2.369017 23 6 0 -5.713735 -0.885735 -1.123060 24 6 0 3.941201 -0.567677 0.495455 25 6 0 -2.673240 3.739745 -0.348577 26 6 0 5.121321 -0.598948 1.252615 27 6 0 4.005395 -0.136961 -0.837277 28 6 0 6.329458 -0.207913 0.701063 29 6 0 5.208876 0.255714 -1.400037 30 6 0 6.380253 0.223354 -0.632133 31 6 0 7.625019 0.627085 -1.205548 32 1 0 -1.531946 -2.012256 1.027374 33 1 0 -0.362448 1.029540 1.164158 34 1 0 -1.834798 0.404892 1.945653 35 1 0 -0.143716 -2.105478 -1.696702 36 1 0 -1.792617 -2.678758 -1.367341 37 1 0 -0.405900 -3.486475 -0.613687 38 1 0 -1.052402 1.228910 -1.322074 39 1 0 -2.797169 0.066014 -2.525147 40 1 0 -5.986653 -1.434889 0.949982 41 1 0 -5.197088 -0.306530 -3.121709 42 1 0 -3.540202 2.262379 2.292236 43 1 0 3.081814 -1.342850 3.205991 44 1 0 -2.693175 4.502172 -1.115190 45 1 0 5.103106 -0.938091 2.283121 46 1 0 3.092990 -0.114339 -1.422575 47 1 0 7.237095 -0.236710 1.294399 48 1 0 5.248608 0.589075 -2.431648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603980 4.267253 6.291343 0.000000 5 N 5.065642 3.600315 6.181116 2.932996 0.000000 6 N 2.560129 5.328561 8.708098 3.119137 4.800195 7 N 5.924188 4.724374 6.524999 2.776758 1.349319 8 N 7.146106 4.941307 6.337909 4.780576 2.188195 9 N 9.347199 12.836907 15.774150 9.533067 11.073308 10 C 3.855041 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094694 6.361180 2.389481 3.834541 12 C 3.663291 2.955943 6.379400 2.404624 1.447652 13 C 5.009705 2.369991 4.134902 2.417160 2.905841 14 C 3.915606 4.097600 6.379215 2.812165 5.019345 15 C 1.747907 4.142668 7.828809 3.018107 4.299111 16 C 5.222584 1.351158 3.588585 3.733996 3.458985 17 C 6.249033 3.613811 3.609941 2.744413 3.655377 18 C 2.535926 6.249732 9.964282 4.387583 5.646039 19 C 6.528530 2.333015 2.342845 4.863911 4.498612 20 C 7.393884 4.108485 2.353237 4.132970 4.652274 21 C 5.946999 3.786426 6.064086 4.199550 1.341379 22 C 1.711330 5.999791 10.139859 5.129217 5.858992 23 C 7.487972 3.588757 1.338550 4.990483 4.983485 24 C 3.976784 7.627158 11.121975 5.182225 6.599843 25 C 7.065190 5.348268 6.575782 4.016013 2.087413 26 C 4.701655 8.713966 12.424581 6.547433 7.723592 27 C 4.970652 8.055264 11.063218 4.902538 6.682734 28 C 6.075740 9.988514 13.527977 7.469166 8.741911 29 C 6.288123 9.417421 12.283770 6.072161 7.833878 30 C 6.762370 10.309686 13.468967 7.269214 8.795555 31 C 8.187133 11.699635 14.728087 8.494202 10.032618 32 H 2.769452 2.339239 6.064691 3.302164 4.100262 33 H 3.273005 3.889418 7.435485 2.587784 2.072561 34 H 3.395231 2.302451 6.348840 3.352500 2.058586 35 H 4.378010 4.953639 6.936593 2.522886 5.184641 36 H 4.785768 3.911479 5.444616 3.097259 5.164599 37 H 3.825235 4.606205 7.062935 3.842027 5.932258 38 H 5.199055 4.597064 6.386039 0.976439 2.440790 39 H 6.456636 4.490666 4.496179 2.321715 3.855017 40 H 6.931661 2.570471 2.607491 5.836680 5.199622 41 H 8.349401 5.192342 2.596162 4.753846 5.450073 42 H 5.850915 3.408420 6.088314 4.873192 2.131038 43 H 2.446998 6.809604 11.099116 6.173011 6.681567 44 H 8.000536 6.350297 7.067640 4.610713 3.128575 45 H 4.433103 8.685802 12.660781 7.042582 7.965629 46 H 4.898827 7.437291 10.140929 3.976917 6.031684 47 H 6.776344 10.845250 14.520878 8.507264 9.645867 48 H 7.111678 9.897015 12.404831 6.229612 8.143535 6 7 8 9 10 6 N 0.000000 7 N 5.083125 0.000000 8 N 6.952928 2.253224 0.000000 9 N 7.606587 10.681224 12.678768 0.000000 10 C 3.224163 2.970454 4.485746 10.370020 0.000000 11 C 2.492986 4.448787 5.927501 10.041522 1.560074 12 C 3.572216 2.424718 3.605066 10.414112 1.545752 13 C 4.664687 3.411212 4.380833 11.812122 1.533402 14 C 3.019112 5.375732 7.006763 10.087163 2.549144 15 C 1.297660 4.884208 6.485522 8.865571 2.552638 16 C 5.515474 4.292293 4.646108 12.912478 2.575000 17 C 5.490904 3.698251 4.703224 12.204535 2.546234 18 C 1.376119 5.980590 7.747640 6.861636 4.431531 19 C 6.845329 5.212912 5.189200 14.208939 3.864438 20 C 6.825957 4.722365 5.238316 13.557953 3.841315 21 C 6.045930 2.196891 1.322757 12.266061 3.592387 22 C 2.313537 6.461605 7.933200 7.770889 4.805647 23 C 7.387937 5.367776 5.444564 14.479836 4.329657 24 C 2.451807 6.695892 8.596729 5.392258 5.540071 25 C 6.392516 1.322913 1.352326 11.723738 4.116079 26 C 3.740690 7.870492 9.662129 4.830555 6.826812 27 C 2.826853 6.505893 8.586316 4.832317 5.600734 28 C 4.874535 8.729454 10.589130 3.508878 7.925210 29 C 4.211456 7.516948 9.613686 3.510406 6.892664 30 C 5.067721 8.575613 10.571267 2.591160 7.958738 31 C 6.462399 9.707506 11.709273 1.162439 9.276177 32 H 3.327739 4.961396 6.080315 10.932578 2.142768 33 H 2.954633 2.728086 4.164347 9.436889 2.158644 34 H 4.049774 3.300329 3.916926 11.093563 2.193284 35 H 2.785947 5.282415 7.155239 9.300066 2.825148 36 H 4.056504 5.498390 6.956227 11.049931 2.763661 37 H 3.254035 6.380948 7.966992 10.131393 3.498595 38 H 3.777747 1.925353 4.054121 9.700602 1.932044 39 H 5.262235 3.551825 4.948284 11.501519 2.706501 40 H 7.577881 6.046855 5.739975 15.048881 4.727425 41 H 7.568123 5.301552 5.829069 13.968108 4.711479 42 H 6.396363 3.225999 2.151504 12.873525 4.000545 43 H 3.357286 7.318654 8.674084 7.742361 5.824548 44 H 7.096996 2.102348 2.148839 11.886271 4.950529 45 H 4.104011 8.277820 9.912173 5.632104 7.118165 46 H 2.444929 5.767803 7.928235 5.652853 4.819247 47 H 5.841528 9.676564 11.460776 3.490058 8.904353 48 H 4.841165 7.659262 9.815927 3.492967 7.220693 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901989 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824098 4.485282 17 C 3.565947 3.638284 1.396210 3.623926 4.912812 18 C 3.671426 4.438497 5.901749 4.274158 2.218382 19 C 4.436437 4.399977 2.450150 4.842506 5.822603 20 C 4.739934 4.802974 2.440806 4.679236 6.165203 21 C 4.893589 2.531437 3.603654 6.108208 5.427308 22 C 3.911266 4.569729 6.185964 4.754909 2.436670 23 C 5.068174 5.084811 2.796362 5.178943 6.523633 24 C 4.935946 5.559434 7.037309 5.324597 3.581296 25 C 5.633597 3.473873 4.211665 6.558329 6.141740 26 C 6.165644 6.695188 8.331532 6.599618 4.727127 27 C 5.214507 5.811684 7.050147 5.366772 4.117582 28 C 7.356294 7.822902 9.434295 7.673183 5.973909 29 C 6.576292 7.078753 8.319412 6.637679 5.502617 30 C 7.537836 7.995393 9.434187 7.694622 6.303147 31 C 8.912042 9.317522 10.733006 9.000076 7.713592 32 H 1.094573 2.816026 2.629855 2.151243 2.108008 33 H 2.798960 1.093128 3.462964 4.144952 2.576365 34 H 2.760912 1.090029 2.831258 4.230333 3.115533 35 H 2.163581 4.177923 3.541201 1.090941 2.740123 36 H 2.170765 4.235767 2.696347 1.093023 3.440312 37 H 2.163395 4.699188 4.010651 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776473 3.743812 39 H 3.754064 3.871603 2.129349 3.632915 4.938599 40 H 5.147719 5.083965 3.426217 5.620473 6.463345 41 H 5.623712 5.711583 3.426258 5.385128 7.023323 42 H 5.082387 2.871508 3.911020 6.383696 5.610262 43 H 4.945876 5.446554 7.187403 5.796307 3.496818 44 H 6.481442 4.456799 5.009821 7.273571 6.979412 45 H 6.352643 6.870035 8.599416 6.907724 4.857674 46 H 4.559833 5.213229 6.203664 4.604409 3.708128 47 H 8.296548 8.725043 10.418678 8.649063 6.871380 48 H 7.039593 7.512532 8.569109 6.966275 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636041 6.810996 0.000000 19 C 1.384513 2.782517 7.994661 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731635 4.287561 6.816614 4.489381 4.968122 22 C 6.652307 7.287903 1.372822 8.004553 8.553540 23 C 2.367712 2.385564 8.641799 1.386633 1.385719 24 C 7.909678 7.790308 1.469619 9.260196 9.158667 25 C 4.868463 4.321529 7.245374 5.534894 5.046619 26 C 9.121541 9.147845 2.509726 10.486506 10.512991 27 C 8.108482 7.569864 2.479904 9.408985 8.940792 28 C 10.316313 10.141115 3.778347 11.673624 11.519065 29 C 9.428769 8.737525 3.759335 10.712045 10.097853 30 C 10.459646 9.962882 4.270504 11.781717 11.336335 31 C 11.804685 11.180045 5.699206 13.112170 12.543589 32 H 2.737064 3.848248 4.306415 3.965321 4.814158 33 H 4.134940 4.488028 3.615729 5.466169 5.743750 34 H 2.891694 4.127452 4.771043 4.169369 5.121764 35 H 4.557351 3.838212 4.084240 5.576604 4.990209 36 H 3.362632 2.994978 5.340599 4.143312 3.838146 37 H 4.538614 4.624576 4.295120 5.499221 5.569498 38 H 4.017312 2.902305 4.920626 5.072544 4.221581 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646619 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659553 4.779524 7.089170 4.344972 5.339383 43 H 7.570611 8.327178 2.219003 8.912166 9.579554 44 H 5.755363 4.870751 7.951384 6.316572 5.500911 45 H 9.244947 9.539869 2.743335 10.612684 10.879392 46 H 7.344924 6.609474 2.665950 8.600230 7.968647 47 H 11.248125 11.171502 4.654609 12.614362 12.548307 48 H 9.768573 8.819913 4.627223 10.996810 10.146682 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034223 8.842612 0.000000 24 C 7.809745 2.537811 9.794822 0.000000 25 C 2.087964 7.656295 5.589231 7.938332 0.000000 26 C 8.860963 3.027166 11.096149 1.402481 9.063292 27 C 7.964155 3.773349 9.752119 1.402074 7.737690 28 C 9.897140 4.409801 12.199400 2.423938 9.886067 29 C 9.100068 4.955237 10.985584 2.424430 8.681693 30 C 10.010085 5.216332 12.154655 2.801099 9.716540 31 C 11.236084 6.621420 13.424522 4.229820 10.792460 32 H 4.930144 4.212457 4.835367 5.685516 6.023396 33 H 3.204903 3.814907 6.126656 4.638930 3.869540 34 H 2.645420 4.587727 5.111641 6.034164 4.133730 35 H 6.388397 4.860803 5.730789 4.884356 6.510190 36 H 6.128445 5.779451 4.318538 6.387750 6.558244 37 H 6.990522 4.636656 5.932657 5.352277 7.578217 38 H 3.678119 5.655566 5.122436 5.609565 3.143104 39 H 4.679339 7.269674 3.373134 7.411561 4.271898 40 H 4.997374 8.505793 2.161842 9.976018 6.280271 41 H 5.756670 9.426396 2.144062 9.831602 5.516558 42 H 1.081221 6.931537 5.128266 8.198111 3.147717 43 H 7.601015 1.080641 9.813833 2.947278 8.460991 44 H 3.133524 8.476920 6.176843 8.503676 1.081383 45 H 9.019569 2.730978 11.340584 2.164019 9.448785 46 H 7.351685 4.035934 8.845517 2.145650 7.018322 47 H 10.754783 5.070999 13.190502 3.407457 10.803995 48 H 9.421883 5.897055 11.138241 3.408125 8.776194 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805449 6.136432 8.072411 7.514964 8.387778 33 H 5.721147 4.944140 6.821097 6.181711 7.024288 34 H 7.062266 6.492008 8.281281 7.799310 8.611911 35 H 6.220027 4.672130 7.159052 5.857771 7.008491 36 H 7.680647 6.352846 8.737934 7.591647 8.703942 37 H 6.509307 5.543353 7.605431 6.793234 7.734019 38 H 6.934332 5.261364 7.787773 6.336939 7.532034 39 H 8.798645 7.011774 9.683945 8.086941 9.371944 40 H 11.143495 10.233276 12.379581 11.563762 12.577488 41 H 11.211146 9.483305 12.144323 10.562403 11.853843 42 H 9.180958 8.513913 10.297784 9.705974 10.541583 43 H 2.920386 4.319165 4.255578 5.319332 5.297536 44 H 9.627787 8.152891 10.338839 8.975296 10.043342 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341289 3.261742 0.000000 34 H 9.973344 2.603374 1.780094 0.000000 35 H 8.249932 3.058834 4.249789 4.735871 0.000000 36 H 9.982317 2.499367 4.712256 4.526214 1.776515 37 H 9.042529 2.476769 4.853557 4.871828 1.774490 38 H 8.699047 4.031752 2.587883 3.459652 3.476234 39 H 10.520368 4.305857 4.524072 4.585745 3.527394 40 H 13.934692 4.492633 6.144181 4.649091 6.449382 41 H 12.998066 5.792897 6.597536 6.122849 5.550083 42 H 11.814010 4.889322 3.590344 2.545345 6.820991 43 H 6.631971 5.145994 4.654058 5.368066 5.917943 44 H 11.022231 6.955344 4.763076 5.185873 7.106261 45 H 4.580463 6.837737 5.915736 7.074744 6.688118 46 H 4.597401 5.567259 4.465389 5.991466 3.809993 47 H 2.673269 8.950974 7.705414 9.117841 8.180181 48 H 2.674340 8.044107 6.678906 8.328825 6.072719 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977416 4.811926 0.000000 39 H 3.143790 4.689565 2.417421 0.000000 40 H 4.950467 6.148078 6.050198 4.949954 0.000000 41 H 4.505074 6.273572 4.772283 2.500857 4.298288 42 H 6.392291 7.163627 4.507819 5.346335 4.632123 43 H 6.816165 5.599037 6.648990 8.330263 9.345327 44 H 7.241571 8.324759 3.667313 4.655996 7.096523 45 H 7.994173 6.725690 7.455441 9.302796 11.180644 46 H 5.518012 4.926239 4.358750 5.995179 9.476961 47 H 9.725439 8.521569 8.815313 10.740904 13.282385 48 H 7.835198 7.203370 6.429873 8.063303 11.906424 41 42 43 44 45 41 H 0.000000 42 H 6.217344 0.000000 43 H 10.471579 7.594980 0.000000 44 H 5.780945 4.164694 9.283716 0.000000 45 H 11.649251 9.216824 2.258570 10.095889 0.000000 46 H 8.464596 7.965415 4.788840 7.408534 4.295499 47 H 13.195294 11.108161 4.705750 11.263808 2.454265 48 H 10.506705 10.117222 6.341160 8.950827 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758237 0.0626004 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7323069412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3534 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000567 -0.000002422 -0.000001579 2 9 0.000000299 -0.000001758 -0.000000290 3 9 -0.000000297 0.000000967 0.000000192 4 8 -0.000000269 0.000001138 0.000000515 5 7 0.000000042 -0.000000782 0.000002403 6 7 -0.000000073 -0.000000361 -0.000001018 7 7 -0.000000283 0.000000332 0.000003006 8 7 -0.000000021 -0.000000937 0.000003944 9 7 -0.000000474 0.000001806 -0.000000442 10 6 -0.000000128 -0.000000044 0.000000246 11 6 0.000000166 -0.000000302 -0.000001288 12 6 0.000000102 -0.000001111 0.000000940 13 6 -0.000000034 0.000000288 0.000000227 14 6 -0.000000081 0.000000877 -0.000002001 15 6 0.000000237 -0.000000594 -0.000001350 16 6 0.000000268 -0.000000531 -0.000000135 17 6 -0.000000239 0.000001456 0.000000464 18 6 0.000000373 -0.000000826 -0.000001171 19 6 -0.000000118 -0.000000419 -0.000000205 20 6 -0.000000333 0.000001700 0.000000403 21 6 0.000000183 -0.000001387 0.000002920 22 6 0.000000347 -0.000002008 -0.000001541 23 6 0.000000020 0.000000751 0.000000458 24 6 0.000000077 -0.000000358 -0.000001089 25 6 -0.000000189 0.000000328 0.000003773 26 6 0.000000220 -0.000000877 -0.000001377 27 6 -0.000000128 0.000000868 -0.000000645 28 6 0.000000020 -0.000000403 -0.000001187 29 6 -0.000000249 0.000001451 -0.000000546 30 6 -0.000000185 0.000000797 -0.000000735 31 6 0.000000103 0.000001498 -0.000000708 32 1 0.000000296 -0.000001079 -0.000001481 33 1 0.000000161 -0.000001062 0.000001046 34 1 0.000000314 -0.000001827 0.000000793 35 1 -0.000000192 0.000001495 -0.000001817 36 1 -0.000000122 0.000001119 -0.000002065 37 1 0.000000076 0.000000500 -0.000003050 38 1 -0.000000258 0.000001121 0.000001358 39 1 -0.000000434 0.000002170 0.000000562 40 1 0.000000266 -0.000001125 -0.000000206 41 1 -0.000000487 0.000002601 0.000000664 42 1 0.000000305 -0.000002230 0.000002722 43 1 0.000000589 -0.000002786 -0.000001631 44 1 -0.000000412 0.000000915 0.000004624 45 1 0.000000420 -0.000001861 -0.000001555 46 1 -0.000000246 0.000001397 -0.000000572 47 1 0.000000226 -0.000000880 -0.000001301 48 1 -0.000000425 0.000002396 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004624 RMS 0.000001254 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 0.000000047 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -2.27D-11 DEPred=-1.15D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.73193534D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38069 0.61931 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 -0.00000 0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 -0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 -0.00000 0.00000 2.61798 R46 2.04891 0.00000 -0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 -0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 0.00000 -0.00000 1.92523 A15 1.94056 0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 -0.00000 0.00000 0.00000 1.89467 A25 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A26 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 -0.00000 0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 -0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 -0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 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1.92752 A55 2.14395 -0.00000 -0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 0.00000 -0.00000 0.00000 1.92226 A58 2.10757 -0.00000 -0.00000 0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 -0.00000 -0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 -0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A68 2.15755 0.00000 -0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 0.00000 2.10086 A71 2.07294 -0.00000 -0.00000 0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 -0.00000 0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 -0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 -0.00000 -0.00000 0.00000 0.00000 2.09202 A78 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 -0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 -0.00000 -0.00000 0.00000 0.00000 2.09171 A81 2.09205 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 0.00000 0.00000 -0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 -0.00000 0.00000 3.13333 D5 -2.80375 0.00000 -0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 -0.00000 -0.00000 -0.00000 -0.00000 1.39851 D8 3.10329 -0.00000 -0.00000 -0.00000 -0.00000 3.10329 D9 0.00094 -0.00000 0.00000 -0.00000 0.00000 0.00094 D10 -0.98960 -0.00000 -0.00000 -0.00000 -0.00000 -0.98961 D11 1.09528 -0.00000 -0.00000 -0.00000 -0.00000 1.09528 D12 -3.12680 -0.00000 -0.00000 -0.00000 -0.00000 -3.12681 D13 2.10345 -0.00000 -0.00001 -0.00000 -0.00001 2.10344 D14 -2.09485 -0.00000 -0.00001 -0.00000 -0.00001 -2.09485 D15 -0.03374 -0.00000 -0.00001 -0.00000 -0.00001 -0.03375 D16 -0.00619 0.00000 -0.00000 0.00000 -0.00000 -0.00619 D17 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D18 -3.10328 0.00000 0.00000 0.00000 0.00000 -3.10328 D19 0.04556 0.00000 0.00000 0.00000 0.00001 0.04556 D20 -0.00668 -0.00000 -0.00000 -0.00000 -0.00000 -0.00668 D21 -3.12327 -0.00000 -0.00000 0.00000 -0.00000 -3.12327 D22 0.00322 0.00000 0.00000 -0.00000 0.00000 0.00322 D23 -3.13439 0.00000 -0.00000 0.00000 -0.00000 -3.13440 D24 0.00464 -0.00000 -0.00000 0.00000 -0.00000 0.00464 D25 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D26 0.00836 -0.00000 -0.00000 0.00000 -0.00000 0.00836 D27 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D28 -0.00821 0.00000 0.00000 -0.00000 0.00000 -0.00821 D29 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D30 -0.91555 -0.00000 -0.00000 -0.00000 -0.00000 -0.91556 D31 1.25025 0.00000 -0.00000 -0.00000 -0.00000 1.25025 D32 -2.98393 -0.00000 -0.00000 -0.00000 -0.00000 -2.98393 D33 -2.98615 -0.00000 -0.00000 -0.00000 -0.00000 -2.98615 D34 -0.82035 0.00000 -0.00000 -0.00000 -0.00000 -0.82035 D35 1.22866 -0.00000 -0.00000 -0.00000 -0.00000 1.22865 D36 1.18097 -0.00000 -0.00000 -0.00000 -0.00000 1.18097 D37 -2.93641 -0.00000 -0.00000 -0.00000 -0.00000 -2.93641 D38 -0.88741 -0.00000 -0.00000 -0.00000 -0.00000 -0.88741 D39 1.16969 -0.00000 0.00000 0.00000 0.00000 1.16969 D40 -0.91474 -0.00000 0.00000 0.00000 0.00000 -0.91474 D41 -3.01566 -0.00000 0.00000 0.00000 0.00000 -3.01566 D42 -3.06226 -0.00000 0.00000 -0.00000 0.00000 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-3.11752 D61 1.06379 0.00000 -0.00000 -0.00000 -0.00000 1.06379 D62 -1.02619 -0.00000 -0.00000 -0.00000 -0.00000 -1.02620 D63 1.92720 -0.00000 -0.00001 -0.00000 -0.00001 1.92718 D64 -1.24110 -0.00000 -0.00001 -0.00000 -0.00001 -1.24111 D65 -2.17869 -0.00000 -0.00001 -0.00000 -0.00001 -2.17870 D66 0.93620 -0.00000 -0.00001 -0.00000 -0.00001 0.93618 D67 -0.11110 -0.00000 -0.00001 -0.00000 -0.00001 -0.11111 D68 3.00379 -0.00000 -0.00001 -0.00000 -0.00001 3.00378 D69 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D70 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D71 3.13620 0.00000 0.00000 0.00000 0.00000 3.13620 D72 -0.00475 0.00000 0.00000 0.00000 0.00000 -0.00475 D73 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D74 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D75 0.00382 -0.00000 -0.00000 -0.00000 -0.00000 0.00382 D76 -3.12921 -0.00000 -0.00000 -0.00000 -0.00000 -3.12921 D77 -3.13881 -0.00000 -0.00000 -0.00000 -0.00000 -3.13881 D78 0.00290 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00162 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 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=-1.945219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709269 2.571366 2 9 0 -3.564334 -1.101379 1.742723 3 9 0 -7.000655 -1.092418 -1.427743 4 8 0 -0.861640 0.273331 -1.259786 5 7 0 -2.120097 2.033936 0.719865 6 7 0 1.546554 -1.026233 0.237135 7 7 0 -1.816557 2.732716 -0.393792 8 7 0 -3.499021 3.732983 0.722362 9 7 0 8.638072 0.955694 -1.671400 10 6 0 -1.551098 -0.214864 -0.139025 11 6 0 -0.886723 -1.567966 0.262913 12 6 0 -1.421554 0.801591 1.018294 13 6 0 -3.028170 -0.455073 -0.473507 14 6 0 -0.802802 -2.519052 -0.932061 15 6 0 0.476094 -1.389256 0.874511 16 6 0 -3.962145 -0.883085 0.470040 17 6 0 -3.505825 -0.255419 -1.770191 18 6 0 2.646859 -0.972231 1.061827 19 6 0 -5.298109 -1.104225 0.181641 20 6 0 -4.838133 -0.464453 -2.111030 21 6 0 -3.125343 2.640822 1.368300 22 6 0 2.399014 -1.310564 2.369017 23 6 0 -5.713731 -0.885735 -1.123069 24 6 0 3.941207 -0.567678 0.495452 25 6 0 -2.673262 3.739746 -0.348554 26 6 0 5.121320 -0.598912 1.252625 27 6 0 4.005410 -0.137008 -0.837294 28 6 0 6.329459 -0.207887 0.701070 29 6 0 5.208892 0.255658 -1.400057 30 6 0 6.380263 0.223334 -0.632141 31 6 0 7.625031 0.627055 -1.205559 32 1 0 -1.531940 -2.012257 1.027368 33 1 0 -0.362457 1.029546 1.164172 34 1 0 -1.834805 0.404886 1.945662 35 1 0 -0.143713 -2.105454 -1.696711 36 1 0 -1.792610 -2.678747 -1.367350 37 1 0 -0.405886 -3.486459 -0.613704 38 1 0 -1.052406 1.228927 -1.322059 39 1 0 -2.797165 0.066033 -2.525144 40 1 0 -5.986651 -1.434905 0.949969 41 1 0 -5.197082 -0.306515 -3.121713 42 1 0 -3.540227 2.262356 2.292244 43 1 0 3.081813 -1.342833 3.205992 44 1 0 -2.693198 4.502178 -1.115162 45 1 0 5.103097 -0.938016 2.283144 46 1 0 3.093010 -0.114413 -1.422601 47 1 0 7.237089 -0.236655 1.294416 48 1 0 5.248631 0.588983 -2.431679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603972 4.267252 6.291342 0.000000 5 N 5.065630 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328567 8.708099 3.119141 4.800208 7 N 5.924176 4.724374 6.524997 2.776758 1.349319 8 N 7.146095 4.941301 6.337893 4.780573 2.188195 9 N 9.347200 12.836919 15.774154 9.533078 11.073344 10 C 3.855034 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663280 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915613 4.097600 6.379214 2.812165 5.019345 15 C 1.747907 4.142671 7.828810 3.018105 4.299113 16 C 5.222583 1.351158 3.588586 3.733996 3.458983 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646048 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946988 3.786420 6.064074 4.199547 1.341379 22 C 1.711330 5.999793 10.139860 5.129211 5.858989 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627166 11.121977 5.182229 6.599861 25 C 7.065178 5.348265 6.575773 4.016012 2.087414 26 C 4.701655 8.713969 12.424581 6.547429 7.723590 27 C 4.970653 8.055279 11.063223 4.902556 6.682782 28 C 6.075740 9.988519 13.527978 7.469165 8.741917 29 C 6.288124 9.417437 12.283775 6.072179 7.833928 30 C 6.762371 10.309697 13.468970 7.269223 8.795585 31 C 8.187134 11.699647 14.728090 8.494213 10.032651 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272992 3.889419 7.435485 2.587782 2.072561 34 H 3.395220 2.302453 6.348842 3.352500 2.058586 35 H 4.378017 4.953637 6.936587 2.522884 5.184639 36 H 4.785773 3.911476 5.444614 3.097263 5.164600 37 H 3.825246 4.606208 7.062937 3.842025 5.932258 38 H 5.199044 4.597064 6.386038 0.976439 2.440790 39 H 6.456632 4.490666 4.496179 2.321715 3.855015 40 H 6.931662 2.570471 2.607492 5.836680 5.199619 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850906 3.408412 6.088299 4.873189 2.131038 43 H 2.446998 6.809606 11.099116 6.173005 6.681562 44 H 8.000524 6.350294 7.067631 4.610712 3.128576 45 H 4.433103 8.685799 12.660780 7.042571 7.965606 46 H 4.898828 7.437312 10.140937 3.976948 6.031754 47 H 6.776344 10.845251 14.520877 8.507259 9.645861 48 H 7.111679 9.897035 12.404838 6.229637 8.143603 6 7 8 9 10 6 N 0.000000 7 N 5.083138 0.000000 8 N 6.952943 2.253224 0.000000 9 N 7.606587 10.681262 12.678819 0.000000 10 C 3.224169 2.970456 4.485743 10.370032 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572229 2.424718 3.605066 10.414138 1.545752 13 C 4.664691 3.411212 4.380824 11.812130 1.533402 14 C 3.019107 5.375733 7.006758 10.087150 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646099 12.912488 2.575000 17 C 5.490906 3.698250 4.703213 12.204540 2.546233 18 C 1.376119 5.980598 7.747653 6.861637 4.431534 19 C 6.845332 5.212911 5.189188 14.208946 3.864437 20 C 6.825958 4.722364 5.238301 13.557957 3.841314 21 C 6.045945 2.196891 1.322757 12.266106 3.592383 22 C 2.313537 6.461599 7.933200 7.770891 4.805644 23 C 7.387939 5.367775 5.444549 14.479841 4.329657 24 C 2.451807 6.695909 8.596753 5.392259 5.540077 25 C 6.392530 1.322913 1.352326 11.723785 4.116078 26 C 3.740691 7.870487 9.662131 4.830555 6.826810 27 C 2.826851 6.505944 8.586375 4.832317 5.600752 28 C 4.874536 8.729458 10.589142 3.508878 7.925212 29 C 4.211456 7.517002 9.613751 3.510406 6.892682 30 C 5.067721 8.575644 10.571309 2.591161 7.958748 31 C 6.462399 9.707541 11.709321 1.162439 9.276188 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954649 2.728085 4.164349 9.436919 2.158644 34 H 4.049785 3.300329 3.916926 11.093587 2.193285 35 H 2.785944 5.282414 7.155233 9.300055 2.825146 36 H 4.056500 5.498393 6.956221 11.049920 2.763662 37 H 3.254023 6.380948 7.966988 10.131368 3.498595 38 H 3.777754 1.925354 4.054118 9.700622 1.932045 39 H 5.262236 3.551824 4.948273 11.501523 2.706502 40 H 7.577885 6.046854 5.739962 15.048889 4.727424 41 H 7.568123 5.301550 5.829053 13.968109 4.711478 42 H 6.396377 3.225999 2.151504 12.873570 4.000541 43 H 3.357286 7.318646 8.674082 7.742363 5.824544 44 H 7.097010 2.102349 2.148838 11.886321 4.950528 45 H 4.104014 8.277794 9.912150 5.632104 7.118157 46 H 2.444926 5.767880 7.928316 5.652853 4.819274 47 H 5.841530 9.676555 11.460774 3.490059 8.904351 48 H 4.841163 7.659338 9.816014 3.492966 7.220716 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438505 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822605 20 C 4.739935 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569725 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523634 24 C 4.935946 5.559448 7.037313 5.324592 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165645 6.695186 8.331531 6.599622 4.727128 27 C 5.214505 5.811721 7.050160 5.366751 4.117581 28 C 7.356295 7.822907 9.434297 7.673184 5.973910 29 C 6.576291 7.078791 8.319425 6.637658 5.502616 30 C 7.537835 7.995415 9.434194 7.694612 6.303147 31 C 8.912042 9.317547 10.733014 9.000065 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760914 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147720 5.083965 3.426217 5.620472 6.463347 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871508 3.911011 6.383691 5.610265 43 H 4.945876 5.446549 7.187401 5.796311 3.496818 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352647 6.870018 8.599411 6.907740 4.857677 46 H 4.559830 5.213283 6.203682 4.604375 3.708127 47 H 8.296549 8.725039 10.418676 8.649069 6.871381 48 H 7.039590 7.512581 8.569126 6.966246 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287552 6.816626 4.489371 4.968110 22 C 6.652307 7.287901 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790309 1.469619 9.260200 9.158668 25 C 4.868458 4.321522 7.245384 5.534887 5.046610 26 C 9.121542 9.147843 2.509727 10.486507 10.512989 27 C 8.108494 7.569872 2.479904 9.408995 8.940798 28 C 10.316316 10.141114 3.778347 11.673626 11.519064 29 C 9.428781 8.737534 3.759335 10.712055 10.097859 30 C 10.459654 9.962886 4.270505 11.781724 11.336338 31 C 11.804694 11.180050 5.699206 13.112177 12.543592 32 H 2.737067 3.848250 4.306414 3.965325 4.814161 33 H 4.134940 4.488026 3.615739 5.466169 5.743749 34 H 2.891696 4.127453 4.771051 4.169371 5.121765 35 H 4.557347 3.838206 4.084241 5.576599 4.990202 36 H 3.362630 2.994980 5.340598 4.143309 3.838146 37 H 4.538616 4.624576 4.295113 5.499223 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659542 4.779514 7.089183 4.344958 5.339370 43 H 7.570611 8.327175 2.219003 8.912167 9.579552 44 H 5.755359 4.870745 7.951393 6.316566 5.500902 45 H 9.244943 9.539864 2.743336 10.612682 10.879388 46 H 7.344941 6.609487 2.665950 8.600244 7.968656 47 H 11.248125 11.171499 4.654609 12.614362 12.548305 48 H 9.768590 8.819925 4.627223 10.996823 10.146691 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034211 8.842612 0.000000 24 C 7.809767 2.537811 9.794825 0.000000 25 C 2.087964 7.656292 5.589222 7.938352 0.000000 26 C 8.860965 3.027165 11.096149 1.402481 9.063290 27 C 7.964208 3.773351 9.752126 1.402074 7.737748 28 C 9.897151 4.409801 12.199401 2.423938 9.886076 29 C 9.100125 4.955238 10.985591 2.424430 8.681756 30 C 10.010122 5.216334 12.154659 2.801100 9.716578 31 C 11.236126 6.621421 13.424526 4.229821 10.792504 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814904 6.126656 4.638947 3.869540 34 H 2.645420 4.587725 5.111642 6.034177 4.133730 35 H 6.388392 4.860808 5.730784 4.884353 6.510185 36 H 6.128439 5.779453 4.318536 6.387746 6.558242 37 H 6.990520 4.636659 5.932659 5.352264 7.578215 38 H 3.678116 5.655560 5.122435 5.609572 3.143103 39 H 4.679331 7.269670 3.373134 7.411562 4.271892 40 H 4.997363 8.505795 2.161842 9.976023 6.280264 41 H 5.756658 9.426394 2.144062 9.831602 5.516548 42 H 1.081221 6.931539 5.128252 8.198134 3.147717 43 H 7.601013 1.080641 9.813833 2.947279 8.460986 44 H 3.133524 8.476916 6.176835 8.503696 1.081383 45 H 9.019548 2.730977 11.340582 2.164020 9.448759 46 H 7.351759 4.035936 8.845527 2.145650 7.018405 47 H 10.754782 5.070998 13.190500 3.407457 10.803989 48 H 9.421959 5.897057 11.138251 3.408125 8.776281 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387776 33 H 5.721146 4.944186 6.821103 6.181756 7.024314 34 H 7.062265 6.492041 8.281286 7.799344 8.611932 35 H 6.220034 4.672109 7.159055 5.857750 7.008483 36 H 7.680652 6.352828 8.737935 7.591629 8.703933 37 H 6.509310 5.543316 7.605428 6.793197 7.733998 38 H 6.934326 5.261395 7.787773 6.336970 7.532050 39 H 8.798642 7.011782 9.683943 8.086949 9.371947 40 H 11.143496 10.233285 12.379584 11.563772 12.577496 41 H 11.211143 9.483309 12.144321 10.562406 11.853844 42 H 9.180962 8.513965 10.297798 9.706030 10.541620 43 H 2.920385 4.319168 4.255578 5.319335 5.297538 44 H 9.627784 8.152951 10.338847 8.975363 10.043382 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341318 3.261743 0.000000 34 H 9.973367 2.603377 1.780094 0.000000 35 H 8.249922 3.058834 4.249791 4.735872 0.000000 36 H 9.982307 2.499366 4.712258 4.526215 1.776515 37 H 9.042506 2.476770 4.853559 4.871831 1.774490 38 H 8.699065 4.031752 2.587880 3.459652 3.476232 39 H 10.520372 4.305859 4.524070 4.585746 3.527388 40 H 13.934700 4.492636 6.144181 4.649093 6.449378 41 H 12.998068 5.792900 6.597535 6.122850 5.550076 42 H 11.814052 4.889319 3.590347 2.545345 6.820986 43 H 6.631973 5.145994 4.654053 5.368062 5.917949 44 H 11.022278 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837740 5.915715 7.074727 6.688137 46 H 4.597401 5.567255 4.465455 5.991513 3.809955 47 H 2.673269 8.950975 7.705410 9.117838 8.180190 48 H 2.674341 8.044103 6.678963 8.328870 6.072688 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143793 4.689565 2.417420 0.000000 40 H 4.950464 6.148080 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392284 7.163624 4.507817 5.346326 4.632109 43 H 6.816167 5.599041 6.648982 8.330259 9.345329 44 H 7.241570 8.324758 3.667312 4.655990 7.096517 45 H 7.994187 6.725711 7.455424 9.302789 11.180643 46 H 5.517984 4.926183 4.358801 5.995192 9.476974 47 H 9.725445 8.521574 8.815305 10.740900 13.282386 48 H 7.835172 7.203320 6.429918 8.063315 11.906436 41 42 43 44 45 41 H 0.000000 42 H 6.217331 0.000000 43 H 10.471576 7.594981 0.000000 44 H 5.780935 4.164694 9.283711 0.000000 45 H 11.649247 9.216806 2.258565 10.095861 0.000000 46 H 8.464603 7.965485 4.788843 7.408619 4.295500 47 H 13.195290 11.108162 4.705749 11.263802 2.454264 48 H 10.506711 10.117295 6.341163 8.950920 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320111624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2306 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3330 2969. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000483 -0.000002325 -0.000001552 2 9 0.000000336 -0.000001738 -0.000000359 3 9 -0.000000176 0.000000987 0.000000256 4 8 -0.000000240 0.000001143 0.000000483 5 7 0.000000222 -0.000000720 0.000002016 6 7 0.000000128 -0.000000164 -0.000001036 7 7 -0.000000352 0.000000256 0.000002991 8 7 -0.000000116 -0.000000629 0.000003946 9 7 -0.000000345 0.000001858 -0.000000471 10 6 0.000000024 0.000000086 0.000000120 11 6 0.000000125 -0.000000294 -0.000001189 12 6 0.000000088 -0.000000947 0.000001053 13 6 -0.000000031 0.000000285 0.000000167 14 6 -0.000000052 0.000000796 -0.000002062 15 6 0.000000215 -0.000000790 -0.000001304 16 6 0.000000161 -0.000000630 0.000000054 17 6 -0.000000338 0.000001442 0.000000351 18 6 0.000000243 -0.000000849 -0.000001238 19 6 0.000000020 -0.000000407 -0.000000068 20 6 -0.000000298 0.000001692 0.000000476 21 6 0.000000133 -0.000001489 0.000003066 22 6 0.000000475 -0.000002051 -0.000001602 23 6 -0.000000164 0.000000770 0.000000167 24 6 0.000000045 -0.000000313 -0.000001105 25 6 -0.000000057 0.000000043 0.000003901 26 6 0.000000133 -0.000000961 -0.000001332 27 6 -0.000000151 0.000000885 -0.000000610 28 6 0.000000126 -0.000000442 -0.000001029 29 6 -0.000000411 0.000001473 -0.000000604 30 6 -0.000000197 0.000000800 -0.000000741 31 6 0.000000041 0.000001473 -0.000000723 32 1 0.000000229 -0.000001023 -0.000001479 33 1 0.000000138 -0.000001104 0.000001066 34 1 0.000000295 -0.000001874 0.000000778 35 1 -0.000000189 0.000001518 -0.000001805 36 1 -0.000000130 0.000001142 -0.000002058 37 1 0.000000048 0.000000515 -0.000003010 38 1 -0.000000257 0.000001094 0.000001368 39 1 -0.000000425 0.000002145 0.000000616 40 1 0.000000213 -0.000001128 -0.000000216 41 1 -0.000000496 0.000002588 0.000000683 42 1 0.000000238 -0.000002268 0.000002809 43 1 0.000000573 -0.000002798 -0.000001648 44 1 -0.000000394 0.000000885 0.000004623 45 1 0.000000433 -0.000001885 -0.000001619 46 1 -0.000000207 0.000001418 -0.000000525 47 1 0.000000263 -0.000000897 -0.000001330 48 1 -0.000000405 0.000002434 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004623 RMS 0.000001255 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 0.000000041 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= 3.46D-11 DEPred=-1.95D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.15812313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57799 0.42201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55553 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 -0.00000 0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 0.00000 -0.00000 2.05041 R45 2.61798 0.00000 -0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 -0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 0.00000 1.56303 A2 1.87064 0.00000 -0.00000 0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A5 2.27458 0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 -0.00000 0.00000 -0.00000 1.95649 A7 1.79293 0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 0.00000 1.93211 A12 1.91958 0.00000 -0.00000 0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 -0.00000 0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 -0.00000 0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 -0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 -0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 -0.00000 -0.00000 1.89467 A25 1.94538 0.00000 -0.00000 0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 -0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 -0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 0.00000 -0.00000 1.92303 A31 1.93081 0.00000 -0.00000 0.00000 0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 -0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 -0.00000 0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.676545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709276 2.571366 2 9 0 -3.564333 -1.101374 1.742725 3 9 0 -7.000657 -1.092418 -1.427737 4 8 0 -0.861640 0.273325 -1.259790 5 7 0 -2.120092 2.033936 0.719858 6 7 0 1.546553 -1.026234 0.237136 7 7 0 -1.816551 2.732713 -0.393801 8 7 0 -3.499012 3.732987 0.722353 9 7 0 8.638067 0.955710 -1.671395 10 6 0 -1.551098 -0.214867 -0.139026 11 6 0 -0.886725 -1.567968 0.262914 12 6 0 -1.421551 0.801591 1.018290 13 6 0 -3.028170 -0.455075 -0.473507 14 6 0 -0.802805 -2.519058 -0.932057 15 6 0 0.476093 -1.389259 0.874513 16 6 0 -3.962145 -0.883083 0.470042 17 6 0 -3.505826 -0.255423 -1.770190 18 6 0 2.646858 -0.972234 1.061828 19 6 0 -5.298109 -1.104222 0.181645 20 6 0 -4.838134 -0.464457 -2.111028 21 6 0 -3.125335 2.640827 1.368293 22 6 0 2.399014 -1.310570 2.369017 23 6 0 -5.713733 -0.885735 -1.123065 24 6 0 3.941205 -0.567678 0.495453 25 6 0 -2.673254 3.739745 -0.348564 26 6 0 5.121321 -0.598928 1.252620 27 6 0 4.005404 -0.136988 -0.837287 28 6 0 6.329459 -0.207899 0.701066 29 6 0 5.208885 0.255682 -1.400048 30 6 0 6.380259 0.223342 -0.632138 31 6 0 7.625026 0.627067 -1.205555 32 1 0 -1.531942 -2.012257 1.027370 33 1 0 -0.362454 1.029544 1.164166 34 1 0 -1.834802 0.404889 1.945659 35 1 0 -0.143715 -2.105463 -1.696708 36 1 0 -1.792613 -2.678752 -1.367346 37 1 0 -0.405890 -3.486465 -0.613698 38 1 0 -1.052404 1.228921 -1.322064 39 1 0 -2.797167 0.066026 -2.525145 40 1 0 -5.986652 -1.434899 0.949974 41 1 0 -5.197084 -0.306521 -3.121711 42 1 0 -3.540219 2.262365 2.292239 43 1 0 3.081814 -1.342839 3.205992 44 1 0 -2.693189 4.502175 -1.115175 45 1 0 5.103101 -0.938050 2.283134 46 1 0 3.093002 -0.114381 -1.422590 47 1 0 7.237092 -0.236681 1.294408 48 1 0 5.248621 0.589023 -2.431666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603975 4.267253 6.291342 0.000000 5 N 5.065635 3.600314 6.181114 2.932995 0.000000 6 N 2.560129 5.328565 8.708099 3.119140 4.800203 7 N 5.924181 4.724374 6.524998 2.776758 1.349319 8 N 7.146100 4.941303 6.337897 4.780573 2.188195 9 N 9.347200 12.836915 15.774152 9.533074 11.073330 10 C 3.855037 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663284 2.955943 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905840 14 C 3.915610 4.097600 6.379214 2.812165 5.019345 15 C 1.747907 4.142670 7.828810 3.018106 4.299112 16 C 5.222583 1.351158 3.588586 3.733996 3.458984 17 C 6.249031 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249735 9.964283 4.387583 5.646045 19 C 6.528530 2.333015 2.342845 4.863911 4.498611 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946993 3.786422 6.064077 4.199548 1.341379 22 C 1.711330 5.999793 10.139860 5.129213 5.858990 23 C 7.487972 3.588757 1.338551 4.990482 4.983483 24 C 3.976784 7.627163 11.121976 5.182227 6.599854 25 C 7.065183 5.348266 6.575776 4.016011 2.087414 26 C 4.701655 8.713968 12.424581 6.547431 7.723592 27 C 4.970653 8.055273 11.063221 4.902548 6.682762 28 C 6.075740 9.988517 13.527978 7.469166 8.741916 29 C 6.288124 9.417430 12.283773 6.072171 7.833907 30 C 6.762370 10.309693 13.468969 7.269219 8.795574 31 C 8.187134 11.699642 14.728089 8.494209 10.032638 32 H 2.769452 2.339242 6.064693 3.302164 4.100264 33 H 3.272997 3.889418 7.435485 2.587783 2.072561 34 H 3.395224 2.302452 6.348841 3.352500 2.058586 35 H 4.378015 4.953638 6.936589 2.522884 5.184639 36 H 4.785771 3.911478 5.444615 3.097262 5.164600 37 H 3.825242 4.606208 7.062937 3.842025 5.932258 38 H 5.199048 4.597064 6.386039 0.976439 2.440789 39 H 6.456634 4.490666 4.496179 2.321715 3.855015 40 H 6.931662 2.570471 2.607492 5.836680 5.199621 41 H 8.349399 5.192342 2.596162 4.753845 5.450071 42 H 5.850911 3.408414 6.088302 4.873190 2.131038 43 H 2.446998 6.809605 11.099116 6.173007 6.681564 44 H 8.000529 6.350296 7.067634 4.610712 3.128576 45 H 4.433103 8.685801 12.660781 7.042576 7.965617 46 H 4.898828 7.437303 10.140933 3.976935 6.031724 47 H 6.776344 10.845251 14.520877 8.507262 9.645865 48 H 7.111679 9.897027 12.404835 6.229627 8.143575 6 7 8 9 10 6 N 0.000000 7 N 5.083133 0.000000 8 N 6.952938 2.253224 0.000000 9 N 7.606587 10.681247 12.678800 0.000000 10 C 3.224167 2.970455 4.485743 10.370028 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572224 2.424718 3.605066 10.414128 1.545752 13 C 4.664690 3.411212 4.380826 11.812127 1.533402 14 C 3.019109 5.375733 7.006759 10.087155 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515477 4.292293 4.646101 12.912484 2.575000 17 C 5.490905 3.698250 4.703215 12.204538 2.546233 18 C 1.376119 5.980595 7.747649 6.861637 4.431533 19 C 6.845331 5.212912 5.189191 14.208944 3.864438 20 C 6.825958 4.722365 5.238304 13.557955 3.841315 21 C 6.045940 2.196891 1.322757 12.266089 3.592384 22 C 2.313537 6.461601 7.933201 7.770890 4.805645 23 C 7.387938 5.367776 5.444553 14.479839 4.329657 24 C 2.451807 6.695902 8.596745 5.392259 5.540074 25 C 6.392525 1.322913 1.352326 11.723767 4.116078 26 C 3.740691 7.870490 9.662133 4.830556 6.826811 27 C 2.826852 6.505922 8.586351 4.832318 5.600744 28 C 4.874535 8.729457 10.589139 3.508878 7.925211 29 C 4.211456 7.516979 9.613725 3.510407 6.892675 30 C 5.067721 8.575631 10.571293 2.591161 7.958744 31 C 6.462399 9.707527 11.709303 1.162439 9.276184 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954643 2.728085 4.164348 9.436908 2.158644 34 H 4.049781 3.300329 3.916926 11.093578 2.193285 35 H 2.785945 5.282414 7.155234 9.300060 2.825146 36 H 4.056501 5.498392 6.956222 11.049925 2.763662 37 H 3.254026 6.380948 7.966989 10.131377 3.498595 38 H 3.777752 1.925353 4.054118 9.700614 1.932044 39 H 5.262236 3.551824 4.948275 11.501521 2.706502 40 H 7.577883 6.046855 5.739966 15.048886 4.727424 41 H 7.568123 5.301551 5.829057 13.968108 4.711478 42 H 6.396373 3.225999 2.151504 12.873554 4.000542 43 H 3.357286 7.318648 8.674084 7.742363 5.824546 44 H 7.097004 2.102349 2.148838 11.886301 4.950528 45 H 4.104013 8.277806 9.912163 5.632105 7.118161 46 H 2.444927 5.767847 7.928282 5.652853 4.819262 47 H 5.841529 9.676560 11.460778 3.490059 8.904353 48 H 4.841164 7.659305 9.815977 3.492967 7.220707 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485283 17 C 3.565947 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438502 5.901750 4.274157 2.218382 19 C 4.436438 4.399977 2.450151 4.842505 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603648 6.108205 5.427310 22 C 3.911266 4.569727 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935945 5.559443 7.037311 5.324593 3.581296 25 C 5.633597 3.473874 4.211662 6.558327 6.141741 26 C 6.165644 6.695188 8.331532 6.599620 4.727127 27 C 5.214506 5.811706 7.050155 5.366760 4.117582 28 C 7.356295 7.822906 9.434296 7.673183 5.973909 29 C 6.576291 7.078775 8.319420 6.637666 5.502616 30 C 7.537836 7.995406 9.434191 7.694616 6.303147 31 C 8.912042 9.317538 10.733011 9.000069 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576368 34 H 2.760914 1.090029 2.831259 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620473 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082386 2.871509 3.911013 6.383692 5.610265 43 H 4.945876 5.446550 7.187402 5.796310 3.496818 44 H 6.481442 4.456799 5.009819 7.273569 6.979413 45 H 6.352645 6.870027 8.599413 6.907732 4.857676 46 H 4.559831 5.213260 6.203675 4.604390 3.708127 47 H 8.296548 8.725042 10.418678 8.649066 6.871380 48 H 7.039591 7.512561 8.569119 6.966258 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731629 4.287554 6.816622 4.489373 4.968113 22 C 6.652307 7.287901 1.372822 8.004553 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909681 7.790309 1.469619 9.260198 9.158668 25 C 4.868460 4.321524 7.245381 5.534890 5.046613 26 C 9.121542 9.147844 2.509726 10.486507 10.512990 27 C 8.108489 7.569868 2.479903 9.408991 8.940795 28 C 10.316315 10.141114 3.778347 11.673626 11.519064 29 C 9.428776 8.737530 3.759335 10.712050 10.097856 30 C 10.459651 9.962884 4.270504 11.781721 11.336337 31 C 11.804690 11.180048 5.699206 13.112174 12.543591 32 H 2.737066 3.848250 4.306414 3.965323 4.814160 33 H 4.134940 4.488026 3.615736 5.466169 5.743749 34 H 2.891695 4.127453 4.771048 4.169371 5.121765 35 H 4.557348 3.838208 4.084241 5.576601 4.990204 36 H 3.362631 2.994980 5.340598 4.143311 3.838146 37 H 4.538616 4.624576 4.295115 5.499223 5.569499 38 H 4.017312 2.902305 4.920626 5.072544 4.221581 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659545 4.779516 7.089179 4.344962 5.339373 43 H 7.570611 8.327176 2.219003 8.912167 9.579553 44 H 5.755360 4.870746 7.951390 6.316569 5.500904 45 H 9.244945 9.539866 2.743335 10.612683 10.879389 46 H 7.344934 6.609482 2.665950 8.600238 7.968652 47 H 11.248126 11.171500 4.654609 12.614363 12.548306 48 H 9.768583 8.819920 4.627223 10.996817 10.146687 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034214 8.842612 0.000000 24 C 7.809759 2.537811 9.794824 0.000000 25 C 2.087964 7.656293 5.589225 7.938345 0.000000 26 C 8.860967 3.027166 11.096149 1.402481 9.063293 27 C 7.964186 3.773350 9.752123 1.402074 7.737724 28 C 9.897149 4.409801 12.199401 2.423938 9.886074 29 C 9.100102 4.955237 10.985588 2.424430 8.681730 30 C 10.010108 5.216333 12.154657 2.801100 9.716563 31 C 11.236111 6.621421 13.424525 4.229821 10.792487 32 H 4.930144 4.212457 4.835369 5.685515 6.023397 33 H 3.204904 3.814905 6.126656 4.638941 3.869540 34 H 2.645420 4.587726 5.111642 6.034173 4.133730 35 H 6.388392 4.860807 5.730785 4.884355 6.510185 36 H 6.128441 5.779452 4.318537 6.387747 6.558242 37 H 6.990520 4.636658 5.932659 5.352268 7.578215 38 H 3.678116 5.655562 5.122436 5.609569 3.143103 39 H 4.679332 7.269672 3.373134 7.411561 4.271893 40 H 4.997366 8.505794 2.161842 9.976021 6.280267 41 H 5.756661 9.426395 2.144062 9.831602 5.516551 42 H 1.081222 6.931540 5.128255 8.198127 3.147717 43 H 7.601015 1.080641 9.813833 2.947278 8.460988 44 H 3.133524 8.476918 6.176838 8.503688 1.081383 45 H 9.019560 2.730977 11.340583 2.164020 9.448772 46 H 7.351728 4.035935 8.845523 2.145650 7.018370 47 H 10.754785 5.070999 13.190501 3.407457 10.803994 48 H 9.421927 5.897056 11.138247 3.408125 8.776244 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136431 8.072410 7.514963 8.387777 33 H 5.721148 4.944167 6.821101 6.181737 7.024304 34 H 7.062266 6.492028 8.281285 7.799331 8.611924 35 H 6.220031 4.672118 7.159054 5.857759 7.008486 36 H 7.680649 6.352836 8.737934 7.591637 8.703937 37 H 6.509307 5.543330 7.605428 6.793211 7.734005 38 H 6.934329 5.261381 7.787773 6.336957 7.532043 39 H 8.798643 7.011779 9.683944 8.086945 9.371946 40 H 11.143496 10.233281 12.379583 11.563768 12.577493 41 H 11.211144 9.483307 12.144322 10.562405 11.853843 42 H 9.180963 8.513944 10.297795 9.706008 10.541607 43 H 2.920386 4.319167 4.255578 5.319334 5.297538 44 H 9.627787 8.152926 10.338845 8.975335 10.043366 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341307 3.261743 0.000000 34 H 9.973358 2.603377 1.780094 0.000000 35 H 8.249927 3.058834 4.249790 4.735872 0.000000 36 H 9.982311 2.499366 4.712257 4.526215 1.776515 37 H 9.042514 2.476770 4.853558 4.871830 1.774490 38 H 8.699058 4.031752 2.587880 3.459652 3.476232 39 H 10.520370 4.305858 4.524070 4.585745 3.527390 40 H 13.934697 4.492635 6.144181 4.649092 6.449380 41 H 12.998067 5.792899 6.597535 6.122849 5.550078 42 H 11.814037 4.889321 3.590346 2.545345 6.820987 43 H 6.631972 5.145994 4.654055 5.368063 5.917947 44 H 11.022260 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837738 5.915725 7.074735 6.688129 46 H 4.597401 5.567256 4.465427 5.991493 3.809971 47 H 2.673269 8.950975 7.705413 9.117840 8.180186 48 H 2.674341 8.044105 6.678939 8.328851 6.072701 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143792 4.689565 2.417421 0.000000 40 H 4.950465 6.148080 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392286 7.163625 4.507817 5.346328 4.632113 43 H 6.816166 5.599040 6.648985 8.330260 9.345328 44 H 7.241570 8.324758 3.667312 4.655991 7.096519 45 H 7.994180 6.725700 7.455432 9.302792 11.180644 46 H 5.517996 4.926206 4.358779 5.995186 9.476969 47 H 9.725442 8.521570 8.815309 10.740902 13.282386 48 H 7.835183 7.203340 6.429899 8.063310 11.906431 41 42 43 44 45 41 H 0.000000 42 H 6.217334 0.000000 43 H 10.471577 7.594982 0.000000 44 H 5.780937 4.164694 9.283713 0.000000 45 H 11.649249 9.216817 2.258567 10.095875 0.000000 46 H 8.464600 7.965456 4.788842 7.408583 4.295500 47 H 13.195292 11.108165 4.705750 11.263807 2.454264 48 H 10.506708 10.117265 6.341162 8.950880 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321407358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 80. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3274 570. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 80. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2540 2085. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000524 -0.000002314 -0.000001568 2 9 0.000000330 -0.000001748 -0.000000329 3 9 -0.000000215 0.000000980 0.000000230 4 8 -0.000000220 0.000001083 0.000000489 5 7 -0.000000017 -0.000000767 0.000002397 6 7 0.000000014 -0.000000215 -0.000001102 7 7 -0.000000122 0.000000232 0.000002810 8 7 0.000000023 -0.000000947 0.000004051 9 7 -0.000000352 0.000001847 -0.000000469 10 6 -0.000000067 0.000000010 0.000000145 11 6 0.000000111 -0.000000312 -0.000001202 12 6 0.000000136 -0.000001045 0.000001016 13 6 -0.000000074 0.000000276 0.000000228 14 6 -0.000000066 0.000000810 -0.000002050 15 6 0.000000209 -0.000000756 -0.000001304 16 6 0.000000140 -0.000000583 -0.000000137 17 6 -0.000000251 0.000001439 0.000000462 18 6 0.000000251 -0.000000839 -0.000001199 19 6 0.000000067 -0.000000401 -0.000000078 20 6 -0.000000334 0.000001697 0.000000436 21 6 0.000000078 -0.000001305 0.000002934 22 6 0.000000415 -0.000002083 -0.000001501 23 6 -0.000000122 0.000000747 0.000000316 24 6 0.000000119 -0.000000312 -0.000001070 25 6 -0.000000299 0.000000295 0.000003939 26 6 0.000000256 -0.000000916 -0.000001330 27 6 -0.000000118 0.000000905 -0.000000715 28 6 0.000000102 -0.000000376 -0.000001199 29 6 -0.000000195 0.000001467 -0.000000539 30 6 -0.000000131 0.000000808 -0.000000748 31 6 -0.000000207 0.000001401 -0.000000615 32 1 0.000000268 -0.000001020 -0.000001495 33 1 0.000000168 -0.000001076 0.000001068 34 1 0.000000307 -0.000001839 0.000000753 35 1 -0.000000189 0.000001510 -0.000001810 36 1 -0.000000110 0.000001141 -0.000002051 37 1 0.000000051 0.000000521 -0.000003021 38 1 -0.000000272 0.000001163 0.000001349 39 1 -0.000000420 0.000002163 0.000000585 40 1 0.000000230 -0.000001126 -0.000000234 41 1 -0.000000506 0.000002598 0.000000651 42 1 0.000000314 -0.000002234 0.000002672 43 1 0.000000587 -0.000002796 -0.000001642 44 1 -0.000000368 0.000000872 0.000004609 45 1 0.000000414 -0.000001860 -0.000001600 46 1 -0.000000245 0.000001391 -0.000000549 47 1 0.000000212 -0.000000877 -0.000001330 48 1 -0.000000425 0.000002391 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004609 RMS 0.000001253 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 0.000000022 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= -2.68D-11 DEPred=-6.68D-12 R= 4.02D+00 Trust test= 4.02D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-8.81048983D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 -0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 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0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-8.917877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709255 2.571365 2 9 0 -3.564335 -1.101390 1.742718 3 9 0 -7.000651 -1.092420 -1.427755 4 8 0 -0.861641 0.273348 -1.259778 5 7 0 -2.120109 2.033935 0.719880 6 7 0 1.546559 -1.026231 0.237132 7 7 0 -1.816568 2.732725 -0.393771 8 7 0 -3.499047 3.732970 0.722379 9 7 0 8.638084 0.955660 -1.671411 10 6 0 -1.551099 -0.214858 -0.139021 11 6 0 -0.886720 -1.567960 0.262908 12 6 0 -1.421560 0.801592 1.018304 13 6 0 -3.028170 -0.455069 -0.473508 14 6 0 -0.802796 -2.519038 -0.932071 15 6 0 0.476096 -1.389249 0.874508 16 6 0 -3.962144 -0.883090 0.470035 17 6 0 -3.505823 -0.255407 -1.770190 18 6 0 2.646862 -0.972226 1.061826 19 6 0 -5.298107 -1.104232 0.181633 20 6 0 -4.838129 -0.464443 -2.111033 21 6 0 -3.125363 2.640809 1.368312 22 6 0 2.399014 -1.310551 2.369017 23 6 0 -5.713728 -0.885735 -1.123077 24 6 0 3.941211 -0.567679 0.495449 25 6 0 -2.673282 3.739747 -0.348532 26 6 0 5.121317 -0.598875 1.252635 27 6 0 4.005423 -0.137054 -0.837311 28 6 0 6.329458 -0.207859 0.701077 29 6 0 5.208908 0.255603 -1.400075 30 6 0 6.380272 0.223316 -0.632148 31 6 0 7.625042 0.627027 -1.205568 32 1 0 -1.531935 -2.012258 1.027361 33 1 0 -0.362465 1.029551 1.164183 34 1 0 -1.834810 0.404880 1.945670 35 1 0 -0.143711 -2.105432 -1.696721 36 1 0 -1.792604 -2.678736 -1.367359 37 1 0 -0.405873 -3.486445 -0.613722 38 1 0 -1.052410 1.228943 -1.322045 39 1 0 -2.797163 0.066052 -2.525140 40 1 0 -5.986650 -1.434919 0.949958 41 1 0 -5.197077 -0.306499 -3.121716 42 1 0 -3.540250 2.262335 2.292253 43 1 0 3.081812 -1.342819 3.205993 44 1 0 -2.693220 4.502184 -1.115135 45 1 0 5.103088 -0.937940 2.283166 46 1 0 3.093029 -0.114487 -1.422628 47 1 0 7.237083 -0.236598 1.294434 48 1 0 5.248653 0.588893 -2.431709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603965 4.267252 6.291342 0.000000 5 N 5.065619 3.600313 6.181110 2.932994 0.000000 6 N 2.560129 5.328572 8.708101 3.119146 4.800221 7 N 5.924165 4.724374 6.524996 2.776759 1.349319 8 N 7.146085 4.941295 6.337878 4.780570 2.188195 9 N 9.347201 12.836930 15.774157 9.533088 11.073377 10 C 3.855028 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094697 6.361182 2.389480 3.834543 12 C 3.663269 2.955944 6.379399 2.404622 1.447652 13 C 5.009698 2.369991 4.134902 2.417159 2.905837 14 C 3.915618 4.097599 6.379212 2.812165 5.019345 15 C 1.747908 4.142673 7.828811 3.018103 4.299114 16 C 5.222580 1.351158 3.588586 3.733996 3.458981 17 C 6.249026 3.613811 3.609941 2.744413 3.655372 18 C 2.535927 6.249742 9.964285 4.387583 5.646055 19 C 6.528529 2.333015 2.342845 4.863910 4.498608 20 C 7.393880 4.108485 2.353237 4.132969 4.652268 21 C 5.946978 3.786415 6.064062 4.199544 1.341379 22 C 1.711330 5.999795 10.139860 5.129206 5.858986 23 C 7.487970 3.588757 1.338551 4.990482 4.983479 24 C 3.976784 7.627172 11.121979 5.182233 6.599876 25 C 7.065167 5.348262 6.575765 4.016010 2.087414 26 C 4.701655 8.713970 12.424580 6.547425 7.723586 27 C 4.970654 8.055293 11.063228 4.902573 6.682828 28 C 6.075740 9.988522 13.527978 7.469165 8.741921 29 C 6.288125 9.417451 12.283781 6.072196 7.833975 30 C 6.762372 10.309706 13.468973 7.269231 8.795612 31 C 8.187135 11.699657 14.728094 8.494222 10.032682 32 H 2.769454 2.339245 6.064697 3.302164 4.100265 33 H 3.272981 3.889420 7.435484 2.587780 2.072560 34 H 3.395209 2.302455 6.348844 3.352500 2.058586 35 H 4.378024 4.953636 6.936582 2.522882 5.184637 36 H 4.785777 3.911474 5.444612 3.097267 5.164600 37 H 3.825256 4.606211 7.062939 3.842024 5.932259 38 H 5.199035 4.597064 6.386038 0.976439 2.440789 39 H 6.456628 4.490666 4.496179 2.321715 3.855012 40 H 6.931662 2.570470 2.607493 5.836679 5.199617 41 H 8.349396 5.192342 2.596162 4.753845 5.450066 42 H 5.850897 3.408404 6.088285 4.873186 2.131038 43 H 2.446997 6.809606 11.099116 6.173000 6.681557 44 H 8.000514 6.350292 7.067622 4.610711 3.128576 45 H 4.433104 8.685795 12.660778 7.042561 7.965581 46 H 4.898830 7.437331 10.140945 3.976978 6.031821 47 H 6.776344 10.845251 14.520875 8.507254 9.645853 48 H 7.111680 9.897053 12.404846 6.229662 8.143668 6 7 8 9 10 6 N 0.000000 7 N 5.083150 0.000000 8 N 6.952956 2.253224 0.000000 9 N 7.606587 10.681296 12.678866 0.000000 10 C 3.224175 2.970457 4.485739 10.370043 0.000000 11 C 2.492986 4.448790 5.927497 10.041521 1.560074 12 C 3.572240 2.424718 3.605066 10.414161 1.545752 13 C 4.664694 3.411212 4.380816 11.812138 1.533402 14 C 3.019102 5.375734 7.006753 10.087139 2.549144 15 C 1.297660 4.884210 6.485526 8.865571 2.552638 16 C 5.515482 4.292292 4.646089 12.912496 2.575000 17 C 5.490908 3.698249 4.703201 12.204545 2.546233 18 C 1.376119 5.980604 7.747664 6.861638 4.431536 19 C 6.845335 5.212911 5.189176 14.208953 3.864437 20 C 6.825959 4.722362 5.238287 13.557960 3.841314 21 C 6.045958 2.196891 1.322757 12.266146 3.592380 22 C 2.313537 6.461595 7.933199 7.770892 4.805641 23 C 7.387941 5.367773 5.444534 14.479845 4.329656 24 C 2.451807 6.695924 8.596774 5.392259 5.540082 25 C 6.392543 1.322913 1.352326 11.723828 4.116076 26 C 3.740692 7.870481 9.662129 4.830556 6.826809 27 C 2.826850 6.505993 8.586431 4.832317 5.600768 28 C 4.874537 8.729460 10.589151 3.508879 7.925213 29 C 4.211454 7.517054 9.613812 3.510406 6.892698 30 C 5.067721 8.575671 10.571346 2.591161 7.958757 31 C 6.462399 9.707573 11.709365 1.162439 9.276198 32 H 3.327737 4.961400 6.080312 10.932575 2.142769 33 H 2.954663 2.728083 4.164351 9.436945 2.158644 34 H 4.049795 3.300329 3.916926 11.093608 2.193286 35 H 2.785941 5.282413 7.155226 9.300045 2.825144 36 H 4.056497 5.498395 6.956215 11.049911 2.763663 37 H 3.254012 6.380949 7.966985 10.131345 3.498595 38 H 3.777761 1.925354 4.054116 9.700640 1.932045 39 H 5.262238 3.551823 4.948263 11.501528 2.706502 40 H 7.577887 6.046853 5.739951 15.048897 4.727424 41 H 7.568123 5.301548 5.829038 13.968111 4.711478 42 H 6.396390 3.225999 2.151504 12.873611 4.000537 43 H 3.357286 7.318639 8.674081 7.742366 5.824541 44 H 7.097022 2.102349 2.148838 11.886368 4.950527 45 H 4.104017 8.277766 9.912124 5.632104 7.118149 46 H 2.444923 5.767955 7.928395 5.652852 4.819300 47 H 5.841531 9.676545 11.460769 3.490060 8.904348 48 H 4.841161 7.659410 9.816097 3.492966 7.220739 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157560 3.097308 1.394913 3.824096 4.485285 17 C 3.565948 3.638282 1.396210 3.623923 4.912811 18 C 3.671426 4.438511 5.901753 4.274154 2.218382 19 C 4.436439 4.399977 2.450151 4.842503 5.822606 20 C 4.739935 4.802972 2.440806 4.679233 6.165202 21 C 4.893585 2.531437 3.603639 6.108200 5.427313 22 C 3.911266 4.569722 6.185961 4.754914 2.436670 23 C 5.068174 5.084809 2.796361 5.178940 6.523634 24 C 4.935945 5.559460 7.037317 5.324586 3.581296 25 C 5.633596 3.473874 4.211656 6.558325 6.141743 26 C 6.165647 6.695182 8.331530 6.599628 4.727129 27 C 5.214503 5.811756 7.050171 5.366731 4.117581 28 C 7.356296 7.822909 9.434297 7.673185 5.973910 29 C 6.576289 7.078826 8.319437 6.637638 5.502615 30 C 7.537835 7.995435 9.434201 7.694603 6.303147 31 C 8.912041 9.317569 10.733022 9.000054 7.713593 32 H 1.094573 2.816028 2.629859 2.151242 2.108007 33 H 2.798965 1.093128 3.462963 4.144956 2.576372 34 H 2.760916 1.090029 2.831261 4.230337 3.115538 35 H 2.163581 4.177923 3.541193 1.090941 2.740127 36 H 2.170765 4.235769 2.696347 1.093023 3.440312 37 H 2.163395 4.699190 4.010653 1.093056 2.718626 38 H 3.219036 2.407516 2.731216 3.776473 3.743809 39 H 3.754065 3.871601 2.129349 3.632913 4.938597 40 H 5.147720 5.083964 3.426217 5.620471 6.463348 41 H 5.623712 5.711581 3.426257 5.385125 7.023322 42 H 5.082383 2.871509 3.911003 6.383686 5.610268 43 H 4.945876 5.446544 7.187399 5.796314 3.496817 44 H 6.481442 4.456800 5.009814 7.273567 6.979415 45 H 6.352651 6.869999 8.599405 6.907756 4.857680 46 H 4.559827 5.213335 6.203701 4.604342 3.708125 47 H 8.296550 8.725033 10.418674 8.649076 6.871382 48 H 7.039587 7.512628 8.569143 6.966217 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636048 6.810997 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731618 4.287542 6.816637 4.489360 4.968099 22 C 6.652307 7.287898 1.372822 8.004554 8.553537 23 C 2.367711 2.385564 8.641802 1.386632 1.385719 24 C 7.909688 7.790311 1.469619 9.260204 9.158669 25 C 4.868453 4.321515 7.245393 5.534881 5.046602 26 C 9.121542 9.147841 2.509727 10.486508 10.512988 27 C 8.108506 7.569880 2.479904 9.409004 8.940804 28 C 10.316317 10.141113 3.778348 11.673628 11.519063 29 C 9.428793 8.737543 3.759335 10.712064 10.097865 30 C 10.459661 9.962890 4.270505 11.781730 11.336341 31 C 11.804702 11.180055 5.699207 13.112184 12.543596 32 H 2.737069 3.848252 4.306414 3.965327 4.814163 33 H 4.134940 4.488025 3.615748 5.466169 5.743747 34 H 2.891698 4.127455 4.771057 4.169373 5.121766 35 H 4.557344 3.838201 4.084242 5.576595 4.990196 36 H 3.362628 2.994981 5.340597 4.143307 3.838146 37 H 4.538618 4.624577 4.295108 5.499226 5.569500 38 H 4.017311 2.902304 4.920629 5.072544 4.221579 39 H 3.350989 1.084197 6.601648 3.866640 2.149058 40 H 2.152548 3.865870 8.646625 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659531 4.779504 7.089195 4.344945 5.339358 43 H 7.570610 8.327172 2.219003 8.912167 9.579550 44 H 5.755355 4.870738 7.951402 6.316561 5.500894 45 H 9.244939 9.539858 2.743337 10.612679 10.879384 46 H 7.344957 6.609501 2.665950 8.600257 7.968666 47 H 11.248124 11.171495 4.654609 12.614362 12.548302 48 H 9.768605 8.819938 4.627223 10.996835 10.146701 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034200 8.842611 0.000000 24 C 7.809786 2.537811 9.794827 0.000000 25 C 2.087964 7.656289 5.589214 7.938371 0.000000 26 C 8.860964 3.027165 11.096148 1.402481 9.063286 27 C 7.964259 3.773352 9.752133 1.402074 7.737802 28 C 9.897159 4.409801 12.199401 2.423938 9.886081 29 C 9.100179 4.955240 10.985598 2.424430 8.681815 30 C 10.010155 5.216335 12.154663 2.801100 9.716612 31 C 11.236164 6.621422 13.424531 4.229822 10.792544 32 H 4.930142 4.212457 4.835372 5.685514 6.023397 33 H 3.204907 3.814901 6.126655 4.638963 3.869540 34 H 2.645420 4.587722 5.111644 6.034189 4.133731 35 H 6.388386 4.860813 5.730778 4.884351 6.510181 36 H 6.128434 5.779455 4.318535 6.387742 6.558241 37 H 6.990517 4.636662 5.932661 5.352251 7.578213 38 H 3.678114 5.655554 5.122435 5.609580 3.143102 39 H 4.679323 7.269667 3.373134 7.411563 4.271885 40 H 4.997353 8.505795 2.161842 9.976027 6.280258 41 H 5.756647 9.426392 2.144062 9.831603 5.516539 42 H 1.081221 6.931541 5.128238 8.198155 3.147717 43 H 7.601012 1.080641 9.813832 2.947279 8.460982 44 H 3.133525 8.476913 6.176827 8.503715 1.081383 45 H 9.019524 2.730975 11.340579 2.164020 9.448731 46 H 7.351830 4.035938 8.845537 2.145650 7.018486 47 H 10.754777 5.070998 13.190499 3.407457 10.803980 48 H 9.422032 5.897059 11.138261 3.408126 8.776364 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136427 8.072411 7.514959 8.387775 33 H 5.721142 4.944228 6.821106 6.181797 7.024337 34 H 7.062261 6.492072 8.281288 7.799376 8.611950 35 H 6.220043 4.672089 7.159060 5.857731 7.008475 36 H 7.680657 6.352812 8.737937 7.591612 8.703926 37 H 6.509315 5.543280 7.605426 6.793161 7.733978 38 H 6.934320 5.261425 7.787772 6.337001 7.532065 39 H 8.798639 7.011790 9.683942 8.086957 9.371951 40 H 11.143497 10.233294 12.379585 11.563781 12.577502 41 H 11.211141 9.483313 12.144319 10.562411 11.853846 42 H 9.180963 8.514013 10.297807 9.706082 10.541654 43 H 2.920384 4.319171 4.255578 5.319338 5.297541 44 H 9.627779 8.153008 10.338852 8.975426 10.043418 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341343 3.261746 0.000000 34 H 9.973387 2.603379 1.780094 0.000000 35 H 8.249914 3.058834 4.249793 4.735873 0.000000 36 H 9.982299 2.499365 4.712260 4.526216 1.776515 37 H 9.042485 2.476771 4.853560 4.871833 1.774489 38 H 8.699082 4.031753 2.587877 3.459652 3.476229 39 H 10.520377 4.305860 4.524068 4.585746 3.527383 40 H 13.934707 4.492638 6.144181 4.649094 6.449374 41 H 12.998070 5.792902 6.597533 6.122851 5.550070 42 H 11.814090 4.889317 3.590350 2.545345 6.820980 43 H 6.631976 5.145994 4.654049 5.368057 5.917954 44 H 11.022321 6.955345 4.763076 5.185874 7.106252 45 H 4.580463 6.837744 5.915692 7.074709 6.688156 46 H 4.597401 5.567250 4.465518 5.991558 3.809918 47 H 2.673270 8.950977 7.705403 9.117831 8.180200 48 H 2.674341 8.044099 6.679017 8.328911 6.072659 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977423 4.811924 0.000000 39 H 3.143796 4.689565 2.417420 0.000000 40 H 4.950461 6.148083 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772281 2.500857 4.298288 42 H 6.392277 7.163622 4.507815 5.346318 4.632096 43 H 6.816169 5.599045 6.648975 8.330255 9.345329 44 H 7.241570 8.324756 3.667312 4.655983 7.096511 45 H 7.994203 6.725733 7.455406 9.302784 11.180641 46 H 5.517956 4.926129 4.358851 5.995206 9.476987 47 H 9.725453 8.521581 8.815297 10.740896 13.282385 48 H 7.835147 7.203271 6.429962 8.063328 11.906449 41 42 43 44 45 41 H 0.000000 42 H 6.217318 0.000000 43 H 10.471574 7.594982 0.000000 44 H 5.780925 4.164694 9.283706 0.000000 45 H 11.649243 9.216785 2.258560 10.095832 0.000000 46 H 8.464610 7.965551 4.788847 7.408703 4.295500 47 H 13.195287 11.108160 4.705748 11.263792 2.454263 48 H 10.506718 10.117364 6.341167 8.951009 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758248 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317656691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3534 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000424 -0.000002241 -0.000001588 2 9 0.000000376 -0.000001733 -0.000000364 3 9 -0.000000069 0.000001002 0.000000311 4 8 -0.000000182 0.000001084 0.000000436 5 7 0.000000199 -0.000000681 0.000001880 6 7 0.000000237 0.000000008 -0.000001150 7 7 -0.000000265 0.000000231 0.000002852 8 7 -0.000000174 -0.000000515 0.000004053 9 7 -0.000000098 0.000001932 -0.000000554 10 6 0.000000136 0.000000175 0.000000031 11 6 0.000000084 -0.000000282 -0.000001110 12 6 0.000000134 -0.000000852 0.000001159 13 6 -0.000000036 0.000000286 0.000000095 14 6 -0.000000015 0.000000723 -0.000002132 15 6 0.000000180 -0.000000958 -0.000001195 16 6 0.000000001 -0.000000702 0.000000109 17 6 -0.000000399 0.000001428 0.000000301 18 6 0.000000098 -0.000000913 -0.000001294 19 6 0.000000178 -0.000000397 0.000000069 20 6 -0.000000301 0.000001682 0.000000540 21 6 0.000000079 -0.000001511 0.000003156 22 6 0.000000544 -0.000002092 -0.000001523 23 6 -0.000000305 0.000000784 -0.000000060 24 6 0.000000077 -0.000000255 -0.000001114 25 6 -0.000000021 -0.000000124 0.000003995 26 6 0.000000241 -0.000001002 -0.000001237 27 6 -0.000000114 0.000000951 -0.000000759 28 6 0.000000254 -0.000000341 -0.000001225 29 6 -0.000000183 0.000001486 -0.000000492 30 6 0.000000053 0.000000887 -0.000000868 31 6 -0.000000778 0.000001215 -0.000000401 32 1 0.000000189 -0.000000961 -0.000001484 33 1 0.000000116 -0.000001130 0.000001092 34 1 0.000000287 -0.000001902 0.000000736 35 1 -0.000000196 0.000001531 -0.000001788 36 1 -0.000000122 0.000001169 -0.000002043 37 1 0.000000016 0.000000535 -0.000002973 38 1 -0.000000274 0.000001107 0.000001388 39 1 -0.000000416 0.000002128 0.000000658 40 1 0.000000169 -0.000001133 -0.000000236 41 1 -0.000000508 0.000002581 0.000000685 42 1 0.000000215 -0.000002277 0.000002802 43 1 0.000000578 -0.000002801 -0.000001658 44 1 -0.000000362 0.000000861 0.000004601 45 1 0.000000412 -0.000001900 -0.000001659 46 1 -0.000000209 0.000001414 -0.000000486 47 1 0.000000199 -0.000000914 -0.000001352 48 1 -0.000000448 0.000002417 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004601 RMS 0.000001258 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 0.000000065 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= -6.23D-11 DEPred=-8.92D-12 R= 6.99D+00 Trust test= 6.99D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-7.01340680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27561 0.72439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 0.00000 2.64754 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 -0.00000 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1.98246 0.00000 0.00000 -0.00000 0.00000 1.98246 A37 2.10991 -0.00000 -0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 -0.00000 0.00000 -0.00000 2.19054 A39 2.08240 -0.00000 -0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A41 2.15818 -0.00000 -0.00000 0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 -0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 -0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 -0.00000 0.00000 2.07608 A47 2.20659 -0.00000 -0.00000 0.00000 -0.00000 2.20659 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 0.00000 -0.00000 0.00000 -0.00000 2.06712 A52 2.12195 -0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 -0.00000 -0.00000 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0.00000 0.00464 D25 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 -0.00000 0.00000 -0.00000 0.00836 D27 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 -0.00000 0.00000 -0.00000 -0.00821 D29 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D30 -0.91556 0.00000 0.00000 0.00000 0.00000 -0.91556 D31 1.25025 -0.00000 0.00000 0.00000 0.00000 1.25025 D32 -2.98393 0.00000 0.00000 0.00000 0.00000 -2.98393 D33 -2.98616 0.00000 0.00000 0.00000 0.00000 -2.98615 D34 -0.82035 -0.00000 0.00000 0.00000 0.00000 -0.82035 D35 1.22865 0.00000 0.00000 0.00000 0.00000 1.22865 D36 1.18096 0.00000 0.00000 0.00000 0.00000 1.18097 D37 -2.93641 -0.00000 0.00000 0.00000 0.00000 -2.93641 D38 -0.88741 0.00000 0.00000 0.00000 0.00000 -0.88741 D39 1.16969 -0.00000 -0.00000 -0.00000 -0.00000 1.16969 D40 -0.91474 0.00000 -0.00000 -0.00000 -0.00000 -0.91474 D41 -3.01566 0.00000 -0.00000 -0.00000 -0.00000 -3.01566 D42 -3.06226 -0.00000 -0.00000 0.00000 -0.00000 -3.06226 D43 1.13650 0.00000 -0.00000 0.00000 -0.00000 1.13650 D44 -0.96442 0.00000 -0.00000 0.00000 -0.00000 -0.96442 D45 -0.95673 -0.00000 -0.00000 -0.00000 -0.00000 -0.95674 D46 -3.04116 -0.00000 -0.00000 -0.00000 -0.00000 -3.04116 D47 1.14110 -0.00000 -0.00000 -0.00000 -0.00000 1.14110 D48 -3.09023 -0.00000 -0.00000 -0.00000 -0.00000 -3.09023 D49 0.05674 -0.00000 0.00000 -0.00000 0.00000 0.05674 D50 1.13269 0.00000 -0.00000 -0.00000 -0.00000 1.13269 D51 -2.00353 0.00000 -0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 0.00000 0.00000 0.00000 0.00000 -0.97995 D53 2.16702 0.00000 0.00000 0.00000 0.00000 2.16702 D54 1.12569 0.00000 0.00000 0.00000 0.00000 1.12570 D55 -0.97618 0.00000 0.00000 0.00000 0.00000 -0.97618 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.06771 -0.00000 0.00000 0.00000 0.00000 -1.06771 D58 3.11360 -0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02361 -0.00000 0.00000 0.00000 0.00000 1.02361 D60 -3.11752 -0.00000 0.00000 0.00000 0.00000 -3.11752 D61 1.06379 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0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 -0.00000 -0.00000 0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 -0.00000 0.00000 -0.00000 -0.00817 D85 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D86 -3.13559 0.00000 0.00000 -0.00000 0.00000 -3.13558 D87 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13901 D88 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00169 D89 -3.04738 0.00000 0.00003 -0.00000 0.00003 -3.04735 D90 0.09479 0.00000 0.00003 -0.00000 0.00003 0.09482 D91 0.09870 0.00000 0.00003 -0.00000 0.00003 0.09873 D92 -3.04231 0.00000 0.00003 -0.00000 0.00003 -3.04228 D93 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D95 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 -0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D100 3.13818 -0.00000 -0.00000 0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D102 0.01224 0.00000 0.00000 -0.00000 0.00000 0.01224 D103 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 -0.00000 0.00000 -3.12993 D105 3.13753 -0.00000 -0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 -0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 -0.00000 0.00000 -0.00000 3.14009 D109 -0.00224 0.00000 -0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D111 3.13215 -0.00000 -0.00000 0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 -0.00000 0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 -0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.001463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709272 2.571365 2 9 0 -3.564333 -1.101378 1.742723 3 9 0 -7.000656 -1.092418 -1.427741 4 8 0 -0.861640 0.273330 -1.259787 5 7 0 -2.120096 2.033936 0.719863 6 7 0 1.546554 -1.026234 0.237135 7 7 0 -1.816555 2.732716 -0.393794 8 7 0 -3.499019 3.732983 0.722360 9 7 0 8.638071 0.955699 -1.671398 10 6 0 -1.551098 -0.214865 -0.139025 11 6 0 -0.886724 -1.567967 0.262912 12 6 0 -1.421553 0.801591 1.018293 13 6 0 -3.028170 -0.455074 -0.473507 14 6 0 -0.802803 -2.519053 -0.932061 15 6 0 0.476093 -1.389257 0.874511 16 6 0 -3.962145 -0.883085 0.470040 17 6 0 -3.505826 -0.255419 -1.770190 18 6 0 2.646859 -0.972232 1.061827 19 6 0 -5.298109 -1.104224 0.181642 20 6 0 -4.838133 -0.464453 -2.111029 21 6 0 -3.125341 2.640823 1.368298 22 6 0 2.399014 -1.310566 2.369017 23 6 0 -5.713732 -0.885735 -1.123068 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673260 3.739746 -0.348556 26 6 0 5.121320 -0.598913 1.252625 27 6 0 4.005409 -0.137006 -0.837293 28 6 0 6.329458 -0.207887 0.701070 29 6 0 5.208891 0.255661 -1.400055 30 6 0 6.380262 0.223336 -0.632140 31 6 0 7.625030 0.627058 -1.205558 32 1 0 -1.531941 -2.012257 1.027368 33 1 0 -0.362456 1.029545 1.164170 34 1 0 -1.834804 0.404886 1.945661 35 1 0 -0.143714 -2.105456 -1.696711 36 1 0 -1.792611 -2.678748 -1.367350 37 1 0 -0.405887 -3.486460 -0.613704 38 1 0 -1.052406 1.228926 -1.322060 39 1 0 -2.797166 0.066033 -2.525144 40 1 0 -5.986651 -1.434903 0.949971 41 1 0 -5.197083 -0.306515 -3.121712 42 1 0 -3.540225 2.262358 2.292243 43 1 0 3.081813 -1.342836 3.205992 44 1 0 -2.693196 4.502178 -1.115164 45 1 0 5.103097 -0.938019 2.283143 46 1 0 3.093009 -0.114410 -1.422600 47 1 0 7.237089 -0.236656 1.294416 48 1 0 5.248629 0.588988 -2.431677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603973 4.267252 6.291342 0.000000 5 N 5.065631 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328566 8.708099 3.119141 4.800207 7 N 5.924177 4.724374 6.524998 2.776758 1.349319 8 N 7.146097 4.941301 6.337893 4.780573 2.188195 9 N 9.347200 12.836918 15.774154 9.533077 11.073341 10 C 3.855035 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663281 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915612 4.097600 6.379214 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249736 9.964283 4.387583 5.646047 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946989 3.786421 6.064074 4.199547 1.341379 22 C 1.711330 5.999793 10.139859 5.129212 5.858989 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627165 11.121977 5.182229 6.599859 25 C 7.065179 5.348265 6.575774 4.016011 2.087414 26 C 4.701655 8.713968 12.424580 6.547429 7.723589 27 C 4.970653 8.055277 11.063223 4.902555 6.682779 28 C 6.075740 9.988517 13.527977 7.469165 8.741916 29 C 6.288124 9.417435 12.283775 6.072177 7.833924 30 C 6.762371 10.309695 13.468970 7.269222 8.795582 31 C 8.187134 11.699645 14.728090 8.494212 10.032648 32 H 2.769453 2.339242 6.064693 3.302164 4.100264 33 H 3.272994 3.889419 7.435485 2.587782 2.072561 34 H 3.395221 2.302453 6.348842 3.352500 2.058586 35 H 4.378017 4.953637 6.936587 2.522884 5.184639 36 H 4.785772 3.911477 5.444614 3.097263 5.164600 37 H 3.825245 4.606208 7.062937 3.842025 5.932258 38 H 5.199045 4.597064 6.386039 0.976439 2.440789 39 H 6.456633 4.490666 4.496179 2.321715 3.855015 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850907 3.408412 6.088299 4.873189 2.131038 43 H 2.446998 6.809605 11.099116 6.173006 6.681563 44 H 8.000526 6.350295 7.067631 4.610712 3.128576 45 H 4.433103 8.685798 12.660780 7.042572 7.965606 46 H 4.898828 7.437310 10.140937 3.976946 6.031749 47 H 6.776344 10.845250 14.520877 8.507259 9.645860 48 H 7.111679 9.897033 12.404838 6.229636 8.143598 6 7 8 9 10 6 N 0.000000 7 N 5.083136 0.000000 8 N 6.952942 2.253224 0.000000 9 N 7.606587 10.681258 12.678815 0.000000 10 C 3.224169 2.970455 4.485742 10.370031 0.000000 11 C 2.492986 4.448788 5.927499 10.041521 1.560074 12 C 3.572228 2.424718 3.605066 10.414135 1.545752 13 C 4.664691 3.411212 4.380824 11.812129 1.533402 14 C 3.019107 5.375733 7.006757 10.087151 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292293 4.646099 12.912487 2.575000 17 C 5.490906 3.698250 4.703212 12.204539 2.546233 18 C 1.376119 5.980597 7.747652 6.861637 4.431534 19 C 6.845332 5.212912 5.189188 14.208946 3.864437 20 C 6.825958 4.722364 5.238300 13.557956 3.841314 21 C 6.045944 2.196891 1.322757 12.266101 3.592383 22 C 2.313537 6.461600 7.933200 7.770891 4.805644 23 C 7.387939 5.367775 5.444549 14.479840 4.329657 24 C 2.451807 6.695907 8.596751 5.392259 5.540076 25 C 6.392528 1.322913 1.352326 11.723780 4.116077 26 C 3.740691 7.870486 9.662130 4.830556 6.826810 27 C 2.826851 6.505940 8.586371 4.832317 5.600750 28 C 4.874536 8.729456 10.589140 3.508878 7.925211 29 C 4.211455 7.516998 9.613746 3.510406 6.892680 30 C 5.067721 8.575640 10.571305 2.591161 7.958747 31 C 6.462399 9.707537 11.709317 1.162439 9.276187 32 H 3.327738 4.961398 6.080313 10.932577 2.142769 33 H 2.954647 2.728084 4.164349 9.436916 2.158644 34 H 4.049784 3.300329 3.916926 11.093584 2.193285 35 H 2.785945 5.282414 7.155232 9.300056 2.825146 36 H 4.056501 5.498393 6.956221 11.049921 2.763662 37 H 3.254023 6.380948 7.966988 10.131370 3.498595 38 H 3.777754 1.925354 4.054118 9.700620 1.932045 39 H 5.262237 3.551824 4.948273 11.501523 2.706502 40 H 7.577884 6.046855 5.739963 15.048888 4.727424 41 H 7.568123 5.301550 5.829053 13.968109 4.711478 42 H 6.396376 3.225999 2.151504 12.873566 4.000540 43 H 3.357286 7.318647 8.674083 7.742363 5.824545 44 H 7.097008 2.102349 2.148838 11.886316 4.950528 45 H 4.104014 8.277794 9.912150 5.632104 7.118157 46 H 2.444926 5.767876 7.928311 5.652853 4.819272 47 H 5.841529 9.676554 11.460773 3.490059 8.904351 48 H 4.841163 7.659332 9.816008 3.492966 7.220715 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565947 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438504 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569726 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935945 5.559446 7.037313 5.324592 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165645 6.695185 8.331531 6.599622 4.727128 27 C 5.214505 5.811719 7.050159 5.366752 4.117581 28 C 7.356295 7.822905 9.434296 7.673184 5.973910 29 C 6.576291 7.078788 8.319424 6.637659 5.502616 30 C 7.537835 7.995413 9.434193 7.694613 6.303147 31 C 8.912042 9.317544 10.733013 9.000066 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576369 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871508 3.911011 6.383691 5.610265 43 H 4.945876 5.446549 7.187401 5.796310 3.496818 44 H 6.481442 4.456799 5.009818 7.273568 6.979414 45 H 6.352647 6.870018 8.599411 6.907739 4.857677 46 H 4.559830 5.213280 6.203681 4.604377 3.708127 47 H 8.296549 8.725038 10.418676 8.649070 6.871381 48 H 7.039590 7.512578 8.569125 6.966247 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287551 6.816625 4.489371 4.968110 22 C 6.652307 7.287901 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790309 1.469619 9.260199 9.158668 25 C 4.868458 4.321522 7.245383 5.534888 5.046611 26 C 9.121541 9.147843 2.509727 10.486507 10.512990 27 C 8.108493 7.569872 2.479904 9.408994 8.940797 28 C 10.316315 10.141114 3.778347 11.673626 11.519064 29 C 9.428780 8.737533 3.759335 10.712054 10.097859 30 C 10.459653 9.962886 4.270505 11.781723 11.336338 31 C 11.804693 11.180050 5.699206 13.112176 12.543592 32 H 2.737066 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615738 5.466169 5.743749 34 H 2.891696 4.127453 4.771050 4.169371 5.121765 35 H 4.557347 3.838206 4.084241 5.576600 4.990203 36 H 3.362630 2.994980 5.340598 4.143310 3.838146 37 H 4.538616 4.624577 4.295114 5.499224 5.569499 38 H 4.017312 2.902305 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659542 4.779513 7.089182 4.344958 5.339370 43 H 7.570610 8.327175 2.219003 8.912167 9.579552 44 H 5.755359 4.870745 7.951393 6.316567 5.500902 45 H 9.244943 9.539864 2.743336 10.612682 10.879388 46 H 7.344940 6.609487 2.665950 8.600243 7.968656 47 H 11.248124 11.171499 4.654609 12.614362 12.548305 48 H 9.768588 8.819925 4.627223 10.996822 10.146691 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034211 8.842611 0.000000 24 C 7.809765 2.537811 9.794825 0.000000 25 C 2.087964 7.656292 5.589223 7.938350 0.000000 26 C 8.860964 3.027165 11.096149 1.402481 9.063289 27 C 7.964204 3.773351 9.752125 1.402074 7.737744 28 C 9.897149 4.409801 12.199401 2.423938 9.886073 29 C 9.100121 4.955238 10.985590 2.424430 8.681751 30 C 10.010119 5.216334 12.154659 2.801100 9.716574 31 C 11.236123 6.621421 13.424526 4.229821 10.792499 32 H 4.930143 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814904 6.126656 4.638945 3.869540 34 H 2.645420 4.587725 5.111642 6.034176 4.133730 35 H 6.388391 4.860808 5.730784 4.884354 6.510184 36 H 6.128439 5.779453 4.318536 6.387746 6.558242 37 H 6.990520 4.636659 5.932659 5.352264 7.578215 38 H 3.678116 5.655560 5.122436 5.609572 3.143102 39 H 4.679330 7.269671 3.373134 7.411562 4.271891 40 H 4.997363 8.505794 2.161842 9.976022 6.280265 41 H 5.756658 9.426394 2.144062 9.831602 5.516548 42 H 1.081221 6.931540 5.128252 8.198133 3.147717 43 H 7.601014 1.080641 9.813833 2.947279 8.460987 44 H 3.133524 8.476916 6.176836 8.503694 1.081383 45 H 9.019548 2.730977 11.340582 2.164020 9.448759 46 H 7.351754 4.035936 8.845526 2.145650 7.018400 47 H 10.754780 5.070998 13.190500 3.407457 10.803987 48 H 9.421954 5.897057 11.138250 3.408125 8.776275 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387776 33 H 5.721145 4.944182 6.821101 6.181752 7.024311 34 H 7.062264 6.492039 8.281285 7.799341 8.611929 35 H 6.220035 4.672110 7.159056 5.857752 7.008484 36 H 7.680652 6.352830 8.737936 7.591630 8.703934 37 H 6.509310 5.543317 7.605429 6.793199 7.733999 38 H 6.934326 5.261393 7.787772 6.336968 7.532048 39 H 8.798642 7.011782 9.683943 8.086949 9.371947 40 H 11.143495 10.233284 12.379583 11.563771 12.577495 41 H 11.211144 9.483309 12.144321 10.562407 11.853844 42 H 9.180961 8.513961 10.297796 9.706026 10.541617 43 H 2.920385 4.319168 4.255578 5.319335 5.297539 44 H 9.627783 8.152947 10.338845 8.975358 10.043378 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341315 3.261744 0.000000 34 H 9.973364 2.603377 1.780094 0.000000 35 H 8.249924 3.058834 4.249791 4.735872 0.000000 36 H 9.982309 2.499366 4.712258 4.526215 1.776515 37 H 9.042507 2.476770 4.853559 4.871831 1.774490 38 H 8.699063 4.031753 2.587880 3.459652 3.476231 39 H 10.520372 4.305859 4.524070 4.585745 3.527389 40 H 13.934699 4.492635 6.144181 4.649093 6.449378 41 H 12.998068 5.792899 6.597534 6.122850 5.550077 42 H 11.814048 4.889320 3.590347 2.545345 6.820985 43 H 6.631973 5.145994 4.654054 5.368062 5.917949 44 H 11.022273 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837740 5.915715 7.074727 6.688137 46 H 4.597401 5.567255 4.465451 5.991510 3.809957 47 H 2.673269 8.950976 7.705408 9.117836 8.180190 48 H 2.674341 8.044103 6.678959 8.328866 6.072690 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143793 4.689566 2.417421 0.000000 40 H 4.950464 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392284 7.163624 4.507817 5.346325 4.632109 43 H 6.816167 5.599040 6.648983 8.330260 9.345328 44 H 7.241570 8.324757 3.667312 4.655989 7.096518 45 H 7.994187 6.725710 7.455424 9.302790 11.180642 46 H 5.517985 4.926186 4.358798 5.995192 9.476973 47 H 9.725446 8.521574 8.815305 10.740900 13.282385 48 H 7.835174 7.203322 6.429915 8.063315 11.906435 41 42 43 44 45 41 H 0.000000 42 H 6.217330 0.000000 43 H 10.471577 7.594982 0.000000 44 H 5.780935 4.164694 9.283712 0.000000 45 H 11.649247 9.216806 2.258565 10.095862 0.000000 46 H 8.464603 7.965481 4.788843 7.408614 4.295500 47 H 13.195291 11.108161 4.705749 11.263800 2.454264 48 H 10.506711 10.117290 6.341163 8.950913 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320772769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3448 3150. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2433 722. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000511 -0.000002315 -0.000001606 2 9 0.000000329 -0.000001748 -0.000000325 3 9 -0.000000218 0.000000979 0.000000234 4 8 -0.000000197 0.000001050 0.000000467 5 7 -0.000000111 -0.000000791 0.000002488 6 7 0.000000039 -0.000000177 -0.000001146 7 7 -0.000000045 0.000000244 0.000002759 8 7 0.000000035 -0.000000981 0.000004100 9 7 -0.000000329 0.000001848 -0.000000474 10 6 -0.000000064 0.000000009 0.000000152 11 6 0.000000096 -0.000000295 -0.000001196 12 6 0.000000165 -0.000001039 0.000001027 13 6 -0.000000098 0.000000276 0.000000189 14 6 -0.000000052 0.000000795 -0.000002070 15 6 0.000000203 -0.000000782 -0.000001243 16 6 0.000000105 -0.000000587 -0.000000157 17 6 -0.000000227 0.000001438 0.000000500 18 6 0.000000209 -0.000000879 -0.000001230 19 6 0.000000120 -0.000000402 -0.000000029 20 6 -0.000000347 0.000001698 0.000000430 21 6 0.000000106 -0.000001298 0.000002910 22 6 0.000000420 -0.000002070 -0.000001447 23 6 -0.000000136 0.000000749 0.000000289 24 6 0.000000135 -0.000000300 -0.000001063 25 6 -0.000000360 0.000000330 0.000003936 26 6 0.000000289 -0.000000924 -0.000001284 27 6 -0.000000139 0.000000918 -0.000000769 28 6 0.000000109 -0.000000369 -0.000001186 29 6 -0.000000179 0.000001464 -0.000000541 30 6 -0.000000091 0.000000823 -0.000000770 31 6 -0.000000264 0.000001387 -0.000000601 32 1 0.000000273 -0.000001006 -0.000001499 33 1 0.000000161 -0.000001076 0.000001076 34 1 0.000000312 -0.000001841 0.000000731 35 1 -0.000000195 0.000001509 -0.000001803 36 1 -0.000000103 0.000001148 -0.000002046 37 1 0.000000043 0.000000524 -0.000003014 38 1 -0.000000282 0.000001169 0.000001365 39 1 -0.000000420 0.000002160 0.000000588 40 1 0.000000219 -0.000001129 -0.000000241 41 1 -0.000000512 0.000002598 0.000000642 42 1 0.000000322 -0.000002224 0.000002643 43 1 0.000000594 -0.000002790 -0.000001643 44 1 -0.000000356 0.000000874 0.000004591 45 1 0.000000404 -0.000001859 -0.000001609 46 1 -0.000000246 0.000001386 -0.000000542 47 1 0.000000209 -0.000000877 -0.000001324 48 1 -0.000000438 0.000002387 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004591 RMS 0.000001253 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 0.000000030 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= 7.14D-11 DEPred=-3.00D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.43727227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68661 0.31339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 -0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 -0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 -0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 -0.00000 0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 -0.00000 0.00000 1.79091 A9 1.87364 0.00000 -0.00000 0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 0.00000 1.90768 A14 1.92523 0.00000 -0.00000 0.00000 -0.00000 1.92523 A15 1.94056 0.00000 -0.00000 0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 -0.00000 0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 -0.00000 0.00000 -0.00000 1.87368 A21 1.94442 0.00000 -0.00000 0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 -0.00000 0.00000 -0.00000 0.00000 1.94539 A26 1.90676 0.00000 -0.00000 0.00000 -0.00000 1.90676 A27 2.14776 0.00000 -0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 -0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 -0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 0.00000 0.00000 -0.00000 0.00000 1.92059 A33 1.90007 -0.00000 -0.00000 0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 0.00000 -0.00000 1.89180 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.447436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709268 2.571365 2 9 0 -3.564334 -1.101382 1.742721 3 9 0 -7.000655 -1.092418 -1.427745 4 8 0 -0.861640 0.273335 -1.259785 5 7 0 -2.120099 2.033936 0.719868 6 7 0 1.546555 -1.026233 0.237134 7 7 0 -1.816559 2.732718 -0.393787 8 7 0 -3.499026 3.732980 0.722366 9 7 0 8.638074 0.955689 -1.671401 10 6 0 -1.551098 -0.214863 -0.139024 11 6 0 -0.886723 -1.567965 0.262911 12 6 0 -1.421555 0.801591 1.018296 13 6 0 -3.028170 -0.455072 -0.473508 14 6 0 -0.802801 -2.519049 -0.932064 15 6 0 0.476094 -1.389256 0.874510 16 6 0 -3.962144 -0.883086 0.470039 17 6 0 -3.505825 -0.255416 -1.770190 18 6 0 2.646859 -0.972231 1.061827 19 6 0 -5.298108 -1.104226 0.181640 20 6 0 -4.838132 -0.464450 -2.111030 21 6 0 -3.125346 2.640819 1.368303 22 6 0 2.399014 -1.310563 2.369016 23 6 0 -5.713731 -0.885735 -1.123070 24 6 0 3.941207 -0.567678 0.495451 25 6 0 -2.673265 3.739746 -0.348548 26 6 0 5.121318 -0.598900 1.252628 27 6 0 4.005413 -0.137021 -0.837299 28 6 0 6.329458 -0.207877 0.701073 29 6 0 5.208896 0.255643 -1.400061 30 6 0 6.380264 0.223331 -0.632142 31 6 0 7.625033 0.627050 -1.205560 32 1 0 -1.531940 -2.012257 1.027365 33 1 0 -0.362458 1.029546 1.164174 34 1 0 -1.834805 0.404884 1.945664 35 1 0 -0.143713 -2.105450 -1.696714 36 1 0 -1.792609 -2.678744 -1.367353 37 1 0 -0.405884 -3.486457 -0.613709 38 1 0 -1.052407 1.228931 -1.322056 39 1 0 -2.797166 0.066038 -2.525143 40 1 0 -5.986651 -1.434908 0.949967 41 1 0 -5.197081 -0.306510 -3.121713 42 1 0 -3.540231 2.262352 2.292247 43 1 0 3.081813 -1.342833 3.205992 44 1 0 -2.693202 4.502180 -1.115155 45 1 0 5.103094 -0.937993 2.283151 46 1 0 3.093015 -0.114435 -1.422609 47 1 0 7.237087 -0.236635 1.294422 48 1 0 5.248636 0.588958 -2.431687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603971 4.267252 6.291342 0.000000 5 N 5.065628 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328567 8.708100 3.119142 4.800210 7 N 5.924174 4.724374 6.524997 2.776758 1.349319 8 N 7.146093 4.941300 6.337890 4.780572 2.188195 9 N 9.347200 12.836920 15.774154 9.533080 11.073350 10 C 3.855033 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663278 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915613 4.097599 6.379213 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299113 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249029 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646049 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946986 3.786419 6.064071 4.199547 1.341379 22 C 1.711330 5.999793 10.139859 5.129210 5.858988 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627166 11.121977 5.182229 6.599863 25 C 7.065176 5.348265 6.575772 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547428 7.723586 27 C 4.970653 8.055281 11.063224 4.902560 6.682793 28 C 6.075740 9.988518 13.527977 7.469164 8.741915 29 C 6.288124 9.417439 12.283776 6.072183 7.833939 30 C 6.762371 10.309698 13.468971 7.269224 8.795590 31 C 8.187134 11.699648 14.728091 8.494214 10.032656 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272990 3.889419 7.435484 2.587782 2.072561 34 H 3.395218 2.302453 6.348842 3.352500 2.058586 35 H 4.378019 4.953636 6.936586 2.522884 5.184639 36 H 4.785773 3.911476 5.444613 3.097264 5.164600 37 H 3.825248 4.606208 7.062937 3.842025 5.932258 38 H 5.199043 4.597064 6.386038 0.976439 2.440789 39 H 6.456632 4.490666 4.496179 2.321715 3.855014 40 H 6.931661 2.570471 2.607492 5.836679 5.199619 41 H 8.349398 5.192342 2.596162 4.753845 5.450069 42 H 5.850904 3.408410 6.088296 4.873188 2.131038 43 H 2.446998 6.809605 11.099116 6.173004 6.681562 44 H 8.000523 6.350294 7.067629 4.610712 3.128576 45 H 4.433103 8.685796 12.660779 7.042568 7.965597 46 H 4.898829 7.437316 10.140939 3.976955 6.031771 47 H 6.776344 10.845249 14.520876 8.507257 9.645856 48 H 7.111679 9.897039 12.404840 6.229643 8.143618 6 7 8 9 10 6 N 0.000000 7 N 5.083140 0.000000 8 N 6.952945 2.253224 0.000000 9 N 7.606587 10.681267 12.678827 0.000000 10 C 3.224170 2.970456 4.485742 10.370034 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572230 2.424718 3.605066 10.414142 1.545752 13 C 4.664691 3.411212 4.380822 11.812131 1.533402 14 C 3.019106 5.375733 7.006757 10.087148 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646097 12.912489 2.575000 17 C 5.490907 3.698250 4.703210 12.204541 2.546233 18 C 1.376119 5.980598 7.747654 6.861637 4.431534 19 C 6.845333 5.212911 5.189186 14.208947 3.864437 20 C 6.825959 4.722364 5.238298 13.557957 3.841314 21 C 6.045947 2.196891 1.322757 12.266112 3.592383 22 C 2.313537 6.461599 7.933199 7.770891 4.805644 23 C 7.387939 5.367775 5.444546 14.479841 4.329657 24 C 2.451807 6.695911 8.596756 5.392259 5.540077 25 C 6.392532 1.322913 1.352326 11.723792 4.116077 26 C 3.740692 7.870483 9.662127 4.830555 6.826809 27 C 2.826851 6.505955 8.586388 4.832317 5.600755 28 C 4.874536 8.729456 10.589140 3.508878 7.925211 29 C 4.211455 7.517014 9.613765 3.510406 6.892685 30 C 5.067721 8.575648 10.571315 2.591160 7.958749 31 C 6.462399 9.707546 11.709329 1.162439 9.276190 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954651 2.728084 4.164349 9.436923 2.158644 34 H 4.049786 3.300329 3.916926 11.093590 2.193285 35 H 2.785944 5.282414 7.155231 9.300053 2.825146 36 H 4.056500 5.498393 6.956220 11.049919 2.763662 37 H 3.254021 6.380948 7.966987 10.131364 3.498595 38 H 3.777755 1.925354 4.054118 9.700624 1.932045 39 H 5.262237 3.551823 4.948271 11.501524 2.706502 40 H 7.577885 6.046854 5.739960 15.048890 4.727424 41 H 7.568123 5.301549 5.829050 13.968109 4.711478 42 H 6.396379 3.225999 2.151504 12.873577 4.000540 43 H 3.357286 7.318645 8.674082 7.742364 5.824544 44 H 7.097012 2.102349 2.148838 11.886329 4.950528 45 H 4.104015 8.277784 9.912139 5.632104 7.118154 46 H 2.444925 5.767900 7.928337 5.652853 4.819280 47 H 5.841530 9.676549 11.460768 3.490059 8.904349 48 H 4.841162 7.659355 9.816034 3.492966 7.220722 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438506 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822604 20 C 4.739934 4.802973 2.440806 4.679234 6.165202 21 C 4.893587 2.531437 3.603645 6.108203 5.427311 22 C 3.911266 4.569725 6.185962 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935946 5.559450 7.037314 5.324591 3.581296 25 C 5.633597 3.473874 4.211659 6.558326 6.141742 26 C 6.165646 6.695183 8.331530 6.599625 4.727128 27 C 5.214504 5.811730 7.050162 5.366746 4.117581 28 C 7.356296 7.822905 9.434296 7.673185 5.973910 29 C 6.576290 7.078798 8.319428 6.637653 5.502616 30 C 7.537835 7.995418 9.434195 7.694611 6.303147 31 C 8.912041 9.317550 10.733015 9.000063 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620471 6.463347 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082384 2.871508 3.911010 6.383690 5.610265 43 H 4.945876 5.446548 7.187401 5.796311 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352648 6.870011 8.599409 6.907745 4.857678 46 H 4.559829 5.213296 6.203687 4.604366 3.708126 47 H 8.296550 8.725035 10.418675 8.649072 6.871381 48 H 7.039589 7.512592 8.569130 6.966238 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731625 4.287550 6.816628 4.489369 4.968108 22 C 6.652307 7.287900 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790310 1.469619 9.260200 9.158668 25 C 4.868457 4.321521 7.245385 5.534886 5.046609 26 C 9.121541 9.147842 2.509727 10.486507 10.512989 27 C 8.108496 7.569874 2.479904 9.408997 8.940799 28 C 10.316315 10.141114 3.778348 11.673626 11.519063 29 C 9.428784 8.737536 3.759335 10.712057 10.097861 30 C 10.459655 9.962887 4.270505 11.781724 11.336339 31 C 11.804695 11.180051 5.699206 13.112178 12.543593 32 H 2.737067 3.848251 4.306414 3.965324 4.814161 33 H 4.134940 4.488026 3.615740 5.466169 5.743749 34 H 2.891696 4.127454 4.771051 4.169372 5.121765 35 H 4.557347 3.838205 4.084241 5.576599 4.990201 36 H 3.362630 2.994980 5.340598 4.143309 3.838146 37 H 4.538616 4.624577 4.295113 5.499224 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659540 4.779512 7.089185 4.344956 5.339368 43 H 7.570610 8.327175 2.219003 8.912167 9.579552 44 H 5.755358 4.870743 7.951395 6.316565 5.500900 45 H 9.244941 9.539862 2.743336 10.612680 10.879386 46 H 7.344945 6.609491 2.665950 8.600247 7.968659 47 H 11.248124 11.171497 4.654609 12.614361 12.548304 48 H 9.768593 8.819928 4.627223 10.996825 10.146694 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034209 8.842611 0.000000 24 C 7.809770 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589221 7.938355 0.000000 26 C 8.860961 3.027165 11.096148 1.402481 9.063286 27 C 7.964220 3.773351 9.752127 1.402074 7.737760 28 C 9.897150 4.409801 12.199401 2.423938 9.886073 29 C 9.100137 4.955238 10.985592 2.424430 8.681769 30 C 10.010128 5.216334 12.154660 2.801100 9.716583 31 C 11.236133 6.621421 13.424527 4.229821 10.792510 32 H 4.930142 4.212457 4.835370 5.685515 6.023396 33 H 3.204905 3.814903 6.126655 4.638949 3.869540 34 H 2.645420 4.587724 5.111642 6.034179 4.133730 35 H 6.388391 4.860809 5.730783 4.884353 6.510184 36 H 6.128438 5.779453 4.318536 6.387745 6.558242 37 H 6.990519 4.636660 5.932659 5.352262 7.578214 38 H 3.678116 5.655559 5.122436 5.609573 3.143103 39 H 4.679329 7.269670 3.373134 7.411562 4.271890 40 H 4.997361 8.505794 2.161842 9.976023 6.280263 41 H 5.756656 9.426394 2.144062 9.831603 5.516547 42 H 1.081221 6.931539 5.128249 8.198137 3.147717 43 H 7.601013 1.080641 9.813832 2.947279 8.460986 44 H 3.133524 8.476915 6.176834 8.503699 1.081383 45 H 9.019538 2.730976 11.340581 2.164020 9.448748 46 H 7.351777 4.035936 8.845530 2.145650 7.018426 47 H 10.754776 5.070998 13.190499 3.407457 10.803982 48 H 9.421976 5.897057 11.138253 3.408125 8.776301 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387776 33 H 5.721142 4.944195 6.821101 6.181765 7.024318 34 H 7.062262 6.492048 8.281284 7.799351 8.611934 35 H 6.220037 4.672104 7.159057 5.857746 7.008481 36 H 7.680654 6.352824 8.737937 7.591625 8.703932 37 H 6.509313 5.543307 7.605430 6.793189 7.733994 38 H 6.934323 5.261402 7.787771 6.336977 7.532052 39 H 8.798641 7.011785 9.683943 8.086951 9.371948 40 H 11.143495 10.233287 12.379583 11.563774 12.577496 41 H 11.211143 9.483310 12.144321 10.562408 11.853845 42 H 9.180959 8.513976 10.297796 9.706041 10.541626 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627780 8.152964 10.338844 8.975377 10.043388 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341322 3.261744 0.000000 34 H 9.973370 2.603377 1.780094 0.000000 35 H 8.249921 3.058834 4.249792 4.735872 0.000000 36 H 9.982306 2.499366 4.712258 4.526215 1.776515 37 H 9.042502 2.476770 4.853559 4.871831 1.774490 38 H 8.699068 4.031753 2.587879 3.459652 3.476231 39 H 10.520373 4.305859 4.524070 4.585746 3.527388 40 H 13.934701 4.492635 6.144181 4.649093 6.449377 41 H 12.998069 5.792900 6.597534 6.122850 5.550075 42 H 11.814058 4.889319 3.590348 2.545345 6.820984 43 H 6.631974 5.145994 4.654053 5.368061 5.917950 44 H 11.022285 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837742 5.915706 7.074720 6.688143 46 H 4.597401 5.567253 4.465471 5.991524 3.809945 47 H 2.673269 8.950976 7.705405 9.117833 8.180194 48 H 2.674341 8.044102 6.678976 8.328879 6.072681 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950463 6.148080 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392283 7.163624 4.507817 5.346324 4.632107 43 H 6.816167 5.599042 6.648981 8.330259 9.345328 44 H 7.241570 8.324757 3.667312 4.655988 7.096516 45 H 7.994193 6.725719 7.455418 9.302788 11.180641 46 H 5.517976 4.926169 4.358814 5.995196 9.476977 47 H 9.725449 8.521579 8.815301 10.740899 13.282384 48 H 7.835166 7.203308 6.429929 8.063319 11.906439 41 42 43 44 45 41 H 0.000000 42 H 6.217328 0.000000 43 H 10.471576 7.594982 0.000000 44 H 5.780933 4.164694 9.283710 0.000000 45 H 11.649246 9.216797 2.258563 10.095850 0.000000 46 H 8.464605 7.965502 4.788844 7.408641 4.295500 47 H 13.195290 11.108157 4.705749 11.263794 2.454264 48 H 10.506713 10.117311 6.341164 8.950942 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319999180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3033 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000484 -0.000002312 -0.000001595 2 9 0.000000333 -0.000001747 -0.000000317 3 9 -0.000000186 0.000000983 0.000000251 4 8 -0.000000215 0.000001071 0.000000459 5 7 -0.000000017 -0.000000759 0.000002314 6 7 0.000000113 -0.000000143 -0.000001111 7 7 -0.000000144 0.000000269 0.000002827 8 7 -0.000000027 -0.000000829 0.000004085 9 7 -0.000000342 0.000001851 -0.000000467 10 6 -0.000000008 0.000000042 0.000000145 11 6 0.000000095 -0.000000289 -0.000001194 12 6 0.000000147 -0.000000998 0.000001047 13 6 -0.000000065 0.000000287 0.000000148 14 6 -0.000000044 0.000000785 -0.000002079 15 6 0.000000207 -0.000000806 -0.000001239 16 6 0.000000088 -0.000000612 -0.000000082 17 6 -0.000000274 0.000001437 0.000000443 18 6 0.000000194 -0.000000879 -0.000001265 19 6 0.000000098 -0.000000402 -0.000000026 20 6 -0.000000337 0.000001691 0.000000462 21 6 0.000000122 -0.000001391 0.000002982 22 6 0.000000459 -0.000002062 -0.000001495 23 6 -0.000000153 0.000000763 0.000000210 24 6 0.000000119 -0.000000298 -0.000001073 25 6 -0.000000237 0.000000189 0.000003895 26 6 0.000000193 -0.000000955 -0.000001301 27 6 -0.000000168 0.000000902 -0.000000686 28 6 0.000000108 -0.000000433 -0.000001030 29 6 -0.000000349 0.000001473 -0.000000606 30 6 -0.000000164 0.000000809 -0.000000750 31 6 -0.000000031 0.000001456 -0.000000707 32 1 0.000000256 -0.000001007 -0.000001490 33 1 0.000000148 -0.000001087 0.000001078 34 1 0.000000306 -0.000001859 0.000000741 35 1 -0.000000194 0.000001514 -0.000001801 36 1 -0.000000111 0.000001150 -0.000002047 37 1 0.000000040 0.000000523 -0.000003008 38 1 -0.000000275 0.000001141 0.000001372 39 1 -0.000000418 0.000002151 0.000000603 40 1 0.000000212 -0.000001129 -0.000000234 41 1 -0.000000506 0.000002592 0.000000657 42 1 0.000000289 -0.000002235 0.000002698 43 1 0.000000585 -0.000002793 -0.000001650 44 1 -0.000000368 0.000000883 0.000004596 45 1 0.000000422 -0.000001877 -0.000001631 46 1 -0.000000221 0.000001408 -0.000000530 47 1 0.000000254 -0.000000890 -0.000001329 48 1 -0.000000417 0.000002423 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004596 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000020 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= 1.09D-11 DEPred=-4.45D-12 R=-2.45D+00 Trust test=-2.45D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.77780462D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.559940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709279 2.571366 2 9 0 -3.564332 -1.101371 1.742726 3 9 0 -7.000658 -1.092417 -1.427734 4 8 0 -0.861640 0.273321 -1.259792 5 7 0 -2.120090 2.033937 0.719854 6 7 0 1.546552 -1.026234 0.237136 7 7 0 -1.816550 2.732711 -0.393806 8 7 0 -3.499005 3.732990 0.722351 9 7 0 8.638065 0.955717 -1.671391 10 6 0 -1.551097 -0.214868 -0.139028 11 6 0 -0.886726 -1.567970 0.262915 12 6 0 -1.421549 0.801591 1.018287 13 6 0 -3.028171 -0.455076 -0.473507 14 6 0 -0.802806 -2.519061 -0.932055 15 6 0 0.476092 -1.389261 0.874513 16 6 0 -3.962145 -0.883082 0.470043 17 6 0 -3.505827 -0.255426 -1.770191 18 6 0 2.646857 -0.972236 1.061828 19 6 0 -5.298109 -1.104220 0.181647 20 6 0 -4.838136 -0.464459 -2.111027 21 6 0 -3.125329 2.640830 1.368291 22 6 0 2.399014 -1.310573 2.369017 23 6 0 -5.713733 -0.885735 -1.123063 24 6 0 3.941204 -0.567678 0.495454 25 6 0 -2.673250 3.739745 -0.348568 26 6 0 5.121321 -0.598934 1.252619 27 6 0 4.005401 -0.136980 -0.837284 28 6 0 6.329459 -0.207903 0.701066 29 6 0 5.208883 0.255692 -1.400045 30 6 0 6.380257 0.223346 -0.632136 31 6 0 7.625024 0.627073 -1.205552 32 1 0 -1.531944 -2.012256 1.027371 33 1 0 -0.362452 1.029543 1.164163 34 1 0 -1.834800 0.404890 1.945657 35 1 0 -0.143715 -2.105468 -1.696706 36 1 0 -1.792614 -2.678753 -1.367345 37 1 0 -0.405894 -3.486468 -0.613694 38 1 0 -1.052404 1.228917 -1.322068 39 1 0 -2.797168 0.066022 -2.525146 40 1 0 -5.986652 -1.434895 0.949977 41 1 0 -5.197086 -0.306524 -3.121711 42 1 0 -3.540212 2.262369 2.292239 43 1 0 3.081814 -1.342843 3.205992 44 1 0 -2.693186 4.502175 -1.115179 45 1 0 5.103102 -0.938062 2.283130 46 1 0 3.092998 -0.114368 -1.422585 47 1 0 7.237093 -0.236689 1.294406 48 1 0 5.248617 0.589039 -2.431660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603977 4.267252 6.291343 0.000000 5 N 5.065637 3.600314 6.181114 2.932996 0.000000 6 N 2.560129 5.328563 8.708098 3.119139 4.800200 7 N 5.924184 4.724373 6.524998 2.776758 1.349319 8 N 7.146102 4.941304 6.337901 4.780575 2.188195 9 N 9.347199 12.836912 15.774152 9.533073 11.073324 10 C 3.855038 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663286 2.955943 6.379400 2.404623 1.447652 13 C 5.009704 2.369991 4.134902 2.417160 2.905840 14 C 3.915609 4.097600 6.379215 2.812165 5.019345 15 C 1.747907 4.142669 7.828809 3.018106 4.299112 16 C 5.222583 1.351158 3.588585 3.733996 3.458984 17 C 6.249032 3.613811 3.609941 2.744413 3.655376 18 C 2.535926 6.249734 9.964282 4.387583 5.646043 19 C 6.528530 2.333015 2.342845 4.863911 4.498611 20 C 7.393883 4.108485 2.353237 4.132969 4.652273 21 C 5.946994 3.786423 6.064080 4.199549 1.341379 22 C 1.711330 5.999792 10.139859 5.129215 5.858991 23 C 7.487971 3.588757 1.338551 4.990483 4.983483 24 C 3.976784 7.627161 11.121976 5.182227 6.599851 25 C 7.065185 5.348266 6.575778 4.016012 2.087414 26 C 4.701655 8.713967 12.424581 6.547432 7.723592 27 C 4.970653 8.055270 11.063220 4.902545 6.682754 28 C 6.075740 9.988516 13.527978 7.469166 8.741915 29 C 6.288124 9.417427 12.283772 6.072168 7.833898 30 C 6.762370 10.309690 13.468969 7.269218 8.795568 31 C 8.187134 11.699640 14.728089 8.494207 10.032632 32 H 2.769452 2.339241 6.064692 3.302164 4.100263 33 H 3.273000 3.889418 7.435485 2.587783 2.072561 34 H 3.395226 2.302452 6.348841 3.352500 2.058586 35 H 4.378013 4.953638 6.936591 2.522885 5.184640 36 H 4.785770 3.911478 5.444615 3.097261 5.164600 37 H 3.825240 4.606206 7.062936 3.842026 5.932258 38 H 5.199051 4.597063 6.386038 0.976439 2.440790 39 H 6.456635 4.490666 4.496179 2.321715 3.855016 40 H 6.931661 2.570471 2.607492 5.836680 5.199621 41 H 8.349400 5.192342 2.596162 4.753846 5.450072 42 H 5.850911 3.408416 6.088307 4.873191 2.131038 43 H 2.446998 6.809604 11.099116 6.173009 6.681565 44 H 8.000532 6.350295 7.067635 4.610713 3.128576 45 H 4.433103 8.685800 12.660781 7.042578 7.965621 46 H 4.898828 7.437299 10.140932 3.976930 6.031712 47 H 6.776344 10.845250 14.520878 8.507263 9.645865 48 H 7.111679 9.897023 12.404834 6.229622 8.143563 6 7 8 9 10 6 N 0.000000 7 N 5.083131 0.000000 8 N 6.952934 2.253224 0.000000 9 N 7.606587 10.681241 12.678790 0.000000 10 C 3.224166 2.970455 4.485744 10.370026 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572221 2.424718 3.605066 10.414123 1.545752 13 C 4.664689 3.411212 4.380828 11.812126 1.533402 14 C 3.019110 5.375733 7.006760 10.087158 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515476 4.292292 4.646104 12.912482 2.575000 17 C 5.490905 3.698250 4.703219 12.204538 2.546234 18 C 1.376119 5.980594 7.747646 6.861637 4.431533 19 C 6.845330 5.212911 5.189194 14.208942 3.864438 20 C 6.825958 4.722365 5.238309 13.557955 3.841315 21 C 6.045937 2.196891 1.322757 12.266080 3.592385 22 C 2.313537 6.461603 7.933200 7.770890 4.805646 23 C 7.387938 5.367775 5.444557 14.479838 4.329657 24 C 2.451807 6.695900 8.596740 5.392259 5.540073 25 C 6.392522 1.322913 1.352326 11.723759 4.116078 26 C 3.740690 7.870491 9.662131 4.830555 6.826811 27 C 2.826852 6.505914 8.586340 4.832318 5.600741 28 C 4.874535 8.729457 10.589136 3.508878 7.925211 29 C 4.211456 7.516971 9.613713 3.510407 6.892671 30 C 5.067721 8.575627 10.571285 2.591161 7.958742 31 C 6.462399 9.707522 11.709294 1.162439 9.276182 32 H 3.327739 4.961397 6.080314 10.932578 2.142768 33 H 2.954639 2.728086 4.164348 9.436902 2.158644 34 H 4.049778 3.300329 3.916926 11.093573 2.193285 35 H 2.785946 5.282415 7.155236 9.300062 2.825147 36 H 4.056502 5.498391 6.956224 11.049927 2.763661 37 H 3.254029 6.380948 7.966990 10.131383 3.498595 38 H 3.777751 1.925354 4.054120 9.700611 1.932044 39 H 5.262236 3.551824 4.948279 11.501522 2.706502 40 H 7.577883 6.046854 5.739968 15.048885 4.727424 41 H 7.568123 5.301551 5.829062 13.968109 4.711478 42 H 6.396368 3.225999 2.151504 12.873544 4.000543 43 H 3.357286 7.318651 8.674084 7.742362 5.824547 44 H 7.097002 2.102349 2.148839 11.886294 4.950528 45 H 4.104012 8.277811 9.912165 5.632104 7.118162 46 H 2.444928 5.767835 7.928268 5.652853 4.819258 47 H 5.841529 9.676562 11.460777 3.490059 8.904353 48 H 4.841164 7.659293 9.815962 3.492967 7.220703 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485282 17 C 3.565947 3.638284 1.396210 3.623925 4.912811 18 C 3.671426 4.438500 5.901750 4.274157 2.218382 19 C 4.436437 4.399977 2.450150 4.842505 5.822603 20 C 4.739934 4.802973 2.440806 4.679235 6.165203 21 C 4.893588 2.531437 3.603650 6.108206 5.427309 22 C 3.911266 4.569727 6.185964 4.754910 2.436670 23 C 5.068174 5.084811 2.796362 5.178942 6.523633 24 C 4.935946 5.559440 7.037311 5.324595 3.581296 25 C 5.633597 3.473874 4.211663 6.558328 6.141741 26 C 6.165644 6.695187 8.331532 6.599619 4.727127 27 C 5.214506 5.811699 7.050153 5.366764 4.117582 28 C 7.356295 7.822904 9.434296 7.673183 5.973909 29 C 6.576292 7.078768 8.319418 6.637671 5.502617 30 C 7.537836 7.995402 9.434190 7.694618 6.303147 31 C 8.912042 9.317532 10.733010 9.000072 7.713592 32 H 1.094573 2.816026 2.629856 2.151243 2.108007 33 H 2.798961 1.093128 3.462963 4.144953 2.576367 34 H 2.760913 1.090029 2.831259 4.230334 3.115534 35 H 2.163581 4.177923 3.541200 1.090941 2.740124 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699188 4.010652 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776473 3.743812 39 H 3.754064 3.871603 2.129349 3.632914 4.938599 40 H 5.147719 5.083965 3.426217 5.620473 6.463345 41 H 5.623712 5.711583 3.426258 5.385127 7.023323 42 H 5.082386 2.871508 3.911016 6.383693 5.610263 43 H 4.945876 5.446552 7.187402 5.796309 3.496818 44 H 6.481442 4.456799 5.009819 7.273570 6.979413 45 H 6.352645 6.870029 8.599414 6.907730 4.857675 46 H 4.559832 5.213250 6.203671 4.604396 3.708128 47 H 8.296548 8.725042 10.418678 8.649066 6.871380 48 H 7.039591 7.512552 8.569116 6.966263 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810996 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731631 4.287557 6.816619 4.489376 4.968117 22 C 6.652307 7.287902 1.372822 8.004553 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909680 7.790309 1.469619 9.260197 9.158668 25 C 4.868460 4.321526 7.245379 5.534890 5.046615 26 C 9.121541 9.147845 2.509726 10.486507 10.512991 27 C 8.108487 7.569867 2.479904 9.408989 8.940794 28 C 10.316314 10.141115 3.778347 11.673625 11.519065 29 C 9.428774 8.737529 3.759335 10.712049 10.097856 30 C 10.459649 9.962884 4.270504 11.781720 11.336337 31 C 11.804689 11.180048 5.699206 13.112173 12.543591 32 H 2.737065 3.848249 4.306414 3.965322 4.814159 33 H 4.134940 4.488027 3.615734 5.466169 5.743750 34 H 2.891695 4.127453 4.771046 4.169370 5.121765 35 H 4.557350 3.838210 4.084241 5.576602 4.990206 36 H 3.362632 2.994979 5.340598 4.143311 3.838146 37 H 4.538615 4.624576 4.295117 5.499222 5.569498 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646620 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659548 4.779520 7.089175 4.344965 5.339378 43 H 7.570610 8.327177 2.219003 8.912166 9.579553 44 H 5.755361 4.870748 7.951389 6.316569 5.500907 45 H 9.244945 9.539867 2.743335 10.612683 10.879390 46 H 7.344931 6.609480 2.665950 8.600236 7.968651 47 H 11.248125 11.171501 4.654609 12.614362 12.548307 48 H 9.768580 8.819918 4.627223 10.996815 10.146686 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034218 8.842611 0.000000 24 C 7.809754 2.537811 9.794824 0.000000 25 C 2.087964 7.656294 5.589226 7.938341 0.000000 26 C 8.860965 3.027166 11.096149 1.402481 9.063293 27 C 7.964176 3.773350 9.752122 1.402074 7.737714 28 C 9.897146 4.409801 12.199401 2.423938 9.886072 29 C 9.100091 4.955237 10.985587 2.424430 8.681719 30 C 10.010101 5.216333 12.154657 2.801100 9.716557 31 C 11.236102 6.621420 13.424524 4.229821 10.792479 32 H 4.930143 4.212457 4.835368 5.685515 6.023396 33 H 3.204904 3.814906 6.126656 4.638937 3.869540 34 H 2.645420 4.587726 5.111642 6.034169 4.133730 35 H 6.388394 4.860806 5.730787 4.884355 6.510188 36 H 6.128442 5.779452 4.318537 6.387748 6.558243 37 H 6.990521 4.636657 5.932658 5.352271 7.578216 38 H 3.678118 5.655564 5.122436 5.609569 3.143104 39 H 4.679336 7.269673 3.373134 7.411562 4.271896 40 H 4.997368 8.505793 2.161842 9.976020 6.280267 41 H 5.756665 9.426395 2.144062 9.831603 5.516554 42 H 1.081221 6.931538 5.128260 8.198121 3.147717 43 H 7.601014 1.080641 9.813833 2.947278 8.460990 44 H 3.133524 8.476919 6.176839 8.503685 1.081383 45 H 9.019561 2.730977 11.340583 2.164020 9.448776 46 H 7.351715 4.035935 8.845521 2.145650 7.018356 47 H 10.754784 5.070999 13.190501 3.407457 10.803994 48 H 9.421914 5.897056 11.138246 3.408125 8.776230 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136431 8.072411 7.514963 8.387777 33 H 5.721147 4.944158 6.821099 6.181729 7.024298 34 H 7.062265 6.492021 8.281283 7.799324 8.611919 35 H 6.220030 4.672121 7.159053 5.857763 7.008488 36 H 7.680649 6.352839 8.737934 7.591640 8.703939 37 H 6.509307 5.543337 7.605429 6.793219 7.734010 38 H 6.934331 5.261377 7.787774 6.336952 7.532041 39 H 8.798644 7.011778 9.683945 8.086945 9.371946 40 H 11.143495 10.233280 12.379582 11.563766 12.577491 41 H 11.211145 9.483307 12.144323 10.562405 11.853844 42 H 9.180960 8.513934 10.297790 9.705997 10.541599 43 H 2.920386 4.319166 4.255578 5.319333 5.297537 44 H 9.627788 8.152916 10.338844 8.975325 10.043360 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341301 3.261743 0.000000 34 H 9.973353 2.603375 1.780094 0.000000 35 H 8.249929 3.058834 4.249790 4.735871 0.000000 36 H 9.982314 2.499367 4.712257 4.526214 1.776515 37 H 9.042520 2.476769 4.853558 4.871829 1.774490 38 H 8.699055 4.031752 2.587881 3.459652 3.476233 39 H 10.520371 4.305857 4.524071 4.585745 3.527392 40 H 13.934696 4.492634 6.144181 4.649092 6.449381 41 H 12.998068 5.792898 6.597536 6.122849 5.550080 42 H 11.814028 4.889320 3.590345 2.545345 6.820988 43 H 6.631972 5.145994 4.654057 5.368064 5.917946 44 H 11.022252 6.955344 4.763076 5.185874 7.106259 45 H 4.580463 6.837738 5.915728 7.074737 6.688126 46 H 4.597401 5.567257 4.465415 5.991484 3.809978 47 H 2.673269 8.950975 7.705413 9.117840 8.180184 48 H 2.674341 8.044106 6.678928 8.328843 6.072707 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811926 0.000000 39 H 3.143791 4.689565 2.417420 0.000000 40 H 4.950466 6.148079 6.050197 4.949954 0.000000 41 H 4.505074 6.273572 4.772282 2.500857 4.298288 42 H 6.392288 7.163626 4.507819 5.346331 4.632116 43 H 6.816166 5.599039 6.648987 8.330262 9.345327 44 H 7.241571 8.324759 3.667313 4.655993 7.096519 45 H 7.994178 6.725697 7.455435 9.302794 11.180643 46 H 5.518001 4.926217 4.358771 5.995184 9.476966 47 H 9.725442 8.521570 8.815311 10.740903 13.282385 48 H 7.835188 7.203350 6.429892 8.063308 11.906429 41 42 43 44 45 41 H 0.000000 42 H 6.217338 0.000000 43 H 10.471578 7.594980 0.000000 44 H 5.780940 4.164694 9.283715 0.000000 45 H 11.649250 9.216818 2.258568 10.095880 0.000000 46 H 8.464599 7.965443 4.788841 7.408569 4.295500 47 H 13.195293 11.108162 4.705750 11.263808 2.454265 48 H 10.506708 10.117252 6.341161 8.950865 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758240 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321799595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3394 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 825. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3464 457. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000530 -0.000002381 -0.000001597 2 9 0.000000313 -0.000001754 -0.000000307 3 9 -0.000000232 0.000000976 0.000000224 4 8 -0.000000254 0.000001128 0.000000488 5 7 0.000000129 -0.000000806 0.000002257 6 7 0.000000002 -0.000000279 -0.000001051 7 7 -0.000000288 0.000000326 0.000002974 8 7 -0.000000048 -0.000000804 0.000003921 9 7 -0.000000385 0.000001836 -0.000000468 10 6 -0.000000046 0.000000009 0.000000206 11 6 0.000000151 -0.000000295 -0.000001237 12 6 0.000000108 -0.000001049 0.000000994 13 6 -0.000000020 0.000000296 0.000000180 14 6 -0.000000061 0.000000837 -0.000002032 15 6 0.000000202 -0.000000678 -0.000001305 16 6 0.000000199 -0.000000581 -0.000000041 17 6 -0.000000290 0.000001452 0.000000401 18 6 0.000000311 -0.000000849 -0.000001192 19 6 -0.000000054 -0.000000418 -0.000000131 20 6 -0.000000323 0.000001696 0.000000440 21 6 0.000000147 -0.000001398 0.000002976 22 6 0.000000395 -0.000002025 -0.000001534 23 6 -0.000000071 0.000000763 0.000000306 24 6 0.000000076 -0.000000328 -0.000001110 25 6 -0.000000173 0.000000213 0.000003858 26 6 0.000000233 -0.000000898 -0.000001360 27 6 -0.000000098 0.000000891 -0.000000668 28 6 0.000000091 -0.000000369 -0.000001241 29 6 -0.000000191 0.000001455 -0.000000507 30 6 -0.000000154 0.000000811 -0.000000761 31 6 -0.000000164 0.000001411 -0.000000609 32 1 0.000000270 -0.000001050 -0.000001482 33 1 0.000000146 -0.000001077 0.000001056 34 1 0.000000305 -0.000001849 0.000000784 35 1 -0.000000191 0.000001505 -0.000001814 36 1 -0.000000123 0.000001131 -0.000002060 37 1 0.000000061 0.000000511 -0.000003033 38 1 -0.000000260 0.000001115 0.000001366 39 1 -0.000000427 0.000002160 0.000000589 40 1 0.000000243 -0.000001129 -0.000000210 41 1 -0.000000490 0.000002596 0.000000674 42 1 0.000000272 -0.000002253 0.000002765 43 1 0.000000587 -0.000002788 -0.000001637 44 1 -0.000000398 0.000000895 0.000004624 45 1 0.000000420 -0.000001868 -0.000001570 46 1 -0.000000236 0.000001398 -0.000000556 47 1 0.000000213 -0.000000882 -0.000001319 48 1 -0.000000426 0.000002393 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004624 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000027 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= -4.23D-11 DEPred=-3.56D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.35055845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 -0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 0.00000 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2.10757 A59 2.25335 -0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 -0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A78 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00000 0.00000 3.13334 D5 -2.80375 0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10329 -0.00000 0.00000 -0.00001 -0.00001 3.10328 D9 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98961 -0.00000 0.00000 -0.00000 -0.00000 -0.98961 D11 1.09528 -0.00000 0.00000 -0.00001 -0.00001 1.09527 D12 -3.12680 -0.00000 0.00000 -0.00001 -0.00001 -3.12681 D13 2.10345 -0.00000 0.00000 -0.00001 -0.00001 2.10344 D14 -2.09485 -0.00000 0.00000 -0.00001 -0.00001 -2.09486 D15 -0.03375 -0.00000 0.00000 -0.00001 -0.00001 -0.03376 D16 -0.00619 0.00000 0.00000 -0.00000 -0.00000 -0.00619 D17 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D18 -3.10328 0.00000 0.00000 0.00001 0.00001 -3.10327 D19 0.04556 0.00000 0.00000 0.00001 0.00001 0.04557 D20 -0.00668 -0.00000 0.00000 -0.00000 -0.00000 -0.00668 D21 -3.12327 -0.00000 0.00000 -0.00000 -0.00000 -3.12327 D22 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D23 -3.13440 0.00000 0.00000 -0.00000 -0.00000 -3.13440 D24 0.00464 -0.00000 0.00000 -0.00000 -0.00000 0.00464 D25 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D26 0.00836 -0.00000 0.00000 -0.00000 -0.00000 0.00836 D27 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D30 -0.91555 -0.00000 0.00000 -0.00000 -0.00000 -0.91556 D31 1.25025 -0.00000 0.00000 -0.00000 -0.00000 1.25025 D32 -2.98393 -0.00000 0.00000 -0.00000 -0.00000 -2.98393 D33 -2.98615 -0.00000 0.00000 -0.00000 -0.00000 -2.98616 D34 -0.82035 0.00000 0.00000 -0.00000 -0.00000 -0.82035 D35 1.22866 -0.00000 0.00000 -0.00000 -0.00000 1.22865 D36 1.18097 -0.00000 0.00000 -0.00000 -0.00000 1.18096 D37 -2.93641 -0.00000 0.00000 -0.00000 -0.00000 -2.93641 D38 -0.88741 -0.00000 0.00000 -0.00000 -0.00000 -0.88741 D39 1.16969 -0.00000 0.00000 0.00000 0.00000 1.16969 D40 -0.91474 -0.00000 0.00000 0.00000 0.00000 -0.91474 D41 -3.01566 -0.00000 0.00000 0.00000 0.00000 -3.01566 D42 -3.06226 -0.00000 0.00000 0.00000 0.00000 -3.06226 D43 1.13650 -0.00000 0.00000 0.00000 0.00000 1.13650 D44 -0.96442 -0.00000 0.00000 0.00000 0.00000 -0.96442 D45 -0.95674 0.00000 0.00000 0.00000 0.00000 -0.95673 D46 -3.04116 0.00000 0.00000 0.00000 0.00000 -3.04116 D47 1.14110 0.00000 0.00000 0.00000 0.00000 1.14110 D48 -3.09023 0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 0.00000 0.00000 -0.00000 -0.00000 0.05674 D50 1.13268 0.00000 0.00000 0.00000 0.00000 1.13269 D51 -2.00353 0.00000 0.00000 0.00000 0.00000 -2.00353 D52 -0.97995 -0.00000 0.00000 -0.00000 -0.00000 -0.97995 D53 2.16703 -0.00000 0.00000 -0.00000 -0.00000 2.16702 D54 1.12570 -0.00000 0.00000 -0.00001 -0.00001 1.12569 D55 -0.97618 -0.00000 0.00000 -0.00001 -0.00001 -0.97618 D56 -3.06617 -0.00000 0.00000 -0.00001 -0.00001 -3.06617 D57 -1.06771 0.00000 0.00000 -0.00000 -0.00000 -1.06771 D58 3.11360 0.00000 0.00000 -0.00000 -0.00000 3.11360 D59 1.02362 -0.00000 0.00000 -0.00001 -0.00001 1.02361 D60 -3.11752 0.00000 0.00000 -0.00000 -0.00000 -3.11752 D61 1.06379 0.00000 0.00000 -0.00000 -0.00000 1.06379 D62 -1.02620 -0.00000 0.00000 -0.00000 -0.00000 -1.02620 D63 1.92719 -0.00000 0.00000 -0.00002 -0.00002 1.92717 D64 -1.24110 -0.00000 0.00000 -0.00002 -0.00002 -1.24113 D65 -2.17870 -0.00000 0.00000 -0.00002 -0.00002 -2.17872 D66 0.93619 -0.00000 0.00000 -0.00002 -0.00002 0.93617 D67 -0.11110 -0.00000 0.00000 -0.00002 -0.00002 -0.11112 D68 3.00378 -0.00000 0.00000 -0.00002 -0.00002 3.00376 D69 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D70 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D71 3.13620 0.00000 0.00000 0.00000 0.00000 3.13621 D72 -0.00475 0.00000 0.00000 0.00000 0.00000 -0.00475 D73 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D74 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D75 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12921 -0.00000 0.00000 -0.00000 -0.00000 -3.12921 D77 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D78 0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D81 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D84 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00174 0.00000 0.00000 0.00000 0.00000 0.00175 D86 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13559 D87 3.13901 0.00000 0.00000 0.00001 0.00001 3.13902 D88 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D89 -3.04733 -0.00000 0.00000 -0.00005 -0.00005 -3.04738 D90 0.09484 -0.00000 0.00000 -0.00005 -0.00005 0.09479 D91 0.09875 -0.00000 0.00000 -0.00005 -0.00005 0.09870 D92 -3.04226 -0.00000 0.00000 -0.00005 -0.00005 -3.04231 D93 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01224 D103 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 0.00000 -0.00001 -0.00001 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 0.00001 0.00001 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.154528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709254 2.571366 2 9 0 -3.564336 -1.101391 1.742717 3 9 0 -7.000651 -1.092420 -1.427756 4 8 0 -0.861640 0.273348 -1.259777 5 7 0 -2.120110 2.033935 0.719881 6 7 0 1.546559 -1.026231 0.237132 7 7 0 -1.816568 2.732725 -0.393770 8 7 0 -3.499049 3.732970 0.722378 9 7 0 8.638084 0.955658 -1.671412 10 6 0 -1.551099 -0.214857 -0.139020 11 6 0 -0.886720 -1.567960 0.262909 12 6 0 -1.421561 0.801592 1.018305 13 6 0 -3.028169 -0.455069 -0.473508 14 6 0 -0.802796 -2.519038 -0.932071 15 6 0 0.476097 -1.389249 0.874509 16 6 0 -3.962145 -0.883090 0.470035 17 6 0 -3.505822 -0.255407 -1.770190 18 6 0 2.646862 -0.972225 1.061826 19 6 0 -5.298107 -1.104232 0.181632 20 6 0 -4.838128 -0.464443 -2.111034 21 6 0 -3.125365 2.640809 1.368312 22 6 0 2.399014 -1.310550 2.369017 23 6 0 -5.713728 -0.885735 -1.123078 24 6 0 3.941211 -0.567679 0.495449 25 6 0 -2.673282 3.739747 -0.348531 26 6 0 5.121318 -0.598876 1.252634 27 6 0 4.005423 -0.137053 -0.837311 28 6 0 6.329459 -0.207860 0.701077 29 6 0 5.208908 0.255603 -1.400076 30 6 0 6.380272 0.223315 -0.632148 31 6 0 7.625042 0.627026 -1.205569 32 1 0 -1.531935 -2.012258 1.027361 33 1 0 -0.362465 1.029551 1.164185 34 1 0 -1.834811 0.404880 1.945671 35 1 0 -0.143711 -2.105431 -1.696720 36 1 0 -1.792604 -2.678736 -1.367359 37 1 0 -0.405873 -3.486445 -0.613721 38 1 0 -1.052409 1.228943 -1.322043 39 1 0 -2.797162 0.066052 -2.525140 40 1 0 -5.986650 -1.434919 0.949956 41 1 0 -5.197076 -0.306499 -3.121717 42 1 0 -3.540252 2.262334 2.292252 43 1 0 3.081812 -1.342817 3.205994 44 1 0 -2.693220 4.502184 -1.115135 45 1 0 5.103089 -0.937941 2.283166 46 1 0 3.093029 -0.114486 -1.422628 47 1 0 7.237084 -0.236599 1.294433 48 1 0 5.248653 0.588893 -2.431710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603964 4.267252 6.291342 0.000000 5 N 5.065619 3.600313 6.181110 2.932994 0.000000 6 N 2.560129 5.328572 8.708101 3.119145 4.800221 7 N 5.924164 4.724375 6.524996 2.776759 1.349319 8 N 7.146085 4.941295 6.337877 4.780569 2.188195 9 N 9.347201 12.836931 15.774157 9.533088 11.073378 10 C 3.855028 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094697 6.361182 2.389480 3.834543 12 C 3.663269 2.955944 6.379399 2.404622 1.447652 13 C 5.009698 2.369991 4.134902 2.417159 2.905837 14 C 3.915619 4.097599 6.379212 2.812165 5.019345 15 C 1.747908 4.142674 7.828811 3.018103 4.299114 16 C 5.222581 1.351158 3.588586 3.733996 3.458981 17 C 6.249027 3.613811 3.609941 2.744413 3.655371 18 C 2.535927 6.249743 9.964285 4.387583 5.646056 19 C 6.528530 2.333015 2.342845 4.863910 4.498608 20 C 7.393880 4.108485 2.353237 4.132969 4.652268 21 C 5.946979 3.786415 6.064061 4.199544 1.341379 22 C 1.711330 5.999796 10.139860 5.129205 5.858986 23 C 7.487971 3.588757 1.338551 4.990482 4.983479 24 C 3.976784 7.627173 11.121979 5.182232 6.599877 25 C 7.065167 5.348263 6.575765 4.016010 2.087414 26 C 4.701655 8.713971 12.424580 6.547425 7.723587 27 C 4.970654 8.055293 11.063228 4.902572 6.682828 28 C 6.075740 9.988523 13.527978 7.469164 8.741922 29 C 6.288125 9.417451 12.283780 6.072195 7.833976 30 C 6.762372 10.309707 13.468973 7.269231 8.795613 31 C 8.187135 11.699658 14.728094 8.494222 10.032683 32 H 2.769454 2.339245 6.064697 3.302164 4.100265 33 H 3.272980 3.889420 7.435484 2.587781 2.072560 34 H 3.395210 2.302455 6.348844 3.352500 2.058586 35 H 4.378024 4.953635 6.936581 2.522882 5.184637 36 H 4.785777 3.911473 5.444612 3.097267 5.164600 37 H 3.825257 4.606211 7.062939 3.842024 5.932259 38 H 5.199034 4.597064 6.386038 0.976439 2.440789 39 H 6.456628 4.490666 4.496179 2.321715 3.855012 40 H 6.931663 2.570470 2.607493 5.836679 5.199617 41 H 8.349397 5.192342 2.596162 4.753845 5.450066 42 H 5.850898 3.408404 6.088284 4.873186 2.131038 43 H 2.446997 6.809608 11.099117 6.172999 6.681557 44 H 8.000513 6.350292 7.067622 4.610711 3.128576 45 H 4.433104 8.685796 12.660778 7.042560 7.965582 46 H 4.898830 7.437332 10.140944 3.976977 6.031821 47 H 6.776344 10.845252 14.520875 8.507254 9.645854 48 H 7.111680 9.897054 12.404845 6.229661 8.143668 6 7 8 9 10 6 N 0.000000 7 N 5.083150 0.000000 8 N 6.952957 2.253224 0.000000 9 N 7.606587 10.681296 12.678868 0.000000 10 C 3.224175 2.970457 4.485739 10.370043 0.000000 11 C 2.492986 4.448790 5.927497 10.041521 1.560074 12 C 3.572241 2.424718 3.605066 10.414162 1.545752 13 C 4.664694 3.411212 4.380815 11.812138 1.533402 14 C 3.019101 5.375734 7.006752 10.087138 2.549144 15 C 1.297660 4.884210 6.485526 8.865571 2.552637 16 C 5.515482 4.292293 4.646089 12.912496 2.575000 17 C 5.490908 3.698249 4.703201 12.204544 2.546233 18 C 1.376119 5.980604 7.747664 6.861637 4.431536 19 C 6.845336 5.212911 5.189175 14.208953 3.864437 20 C 6.825959 4.722362 5.238286 13.557959 3.841314 21 C 6.045959 2.196891 1.322757 12.266148 3.592380 22 C 2.313537 6.461594 7.933199 7.770892 4.805641 23 C 7.387941 5.367774 5.444534 14.479845 4.329656 24 C 2.451807 6.695924 8.596775 5.392259 5.540082 25 C 6.392543 1.322913 1.352326 11.723829 4.116076 26 C 3.740692 7.870481 9.662131 4.830556 6.826809 27 C 2.826850 6.505992 8.586432 4.832317 5.600768 28 C 4.874537 8.729460 10.589152 3.508879 7.925213 29 C 4.211454 7.517054 9.613813 3.510406 6.892698 30 C 5.067721 8.575672 10.571347 2.591161 7.958757 31 C 6.462399 9.707573 11.709366 1.162439 9.276198 32 H 3.327737 4.961400 6.080312 10.932575 2.142769 33 H 2.954665 2.728083 4.164351 9.436947 2.158644 34 H 4.049796 3.300329 3.916926 11.093610 2.193286 35 H 2.785941 5.282413 7.155226 9.300045 2.825144 36 H 4.056497 5.498395 6.956214 11.049910 2.763663 37 H 3.254011 6.380949 7.966985 10.131345 3.498595 38 H 3.777761 1.925354 4.054116 9.700639 1.932045 39 H 5.262237 3.551823 4.948262 11.501526 2.706502 40 H 7.577888 6.046854 5.739950 15.048897 4.727424 41 H 7.568123 5.301548 5.829037 13.968109 4.711478 42 H 6.396392 3.225999 2.151504 12.873613 4.000537 43 H 3.357286 7.318638 8.674081 7.742366 5.824541 44 H 7.097022 2.102349 2.148838 11.886368 4.950527 45 H 4.104017 8.277767 9.912125 5.632104 7.118149 46 H 2.444924 5.767955 7.928395 5.652852 4.819300 47 H 5.841531 9.676545 11.460770 3.490060 8.904348 48 H 4.841161 7.659410 9.816098 3.492966 7.220739 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157560 3.097308 1.394914 3.824096 4.485285 17 C 3.565948 3.638282 1.396210 3.623923 4.912811 18 C 3.671426 4.438512 5.901753 4.274154 2.218382 19 C 4.436439 4.399977 2.450151 4.842503 5.822606 20 C 4.739935 4.802972 2.440806 4.679233 6.165202 21 C 4.893585 2.531437 3.603638 6.108200 5.427313 22 C 3.911266 4.569722 6.185961 4.754915 2.436670 23 C 5.068175 5.084809 2.796361 5.178939 6.523634 24 C 4.935945 5.559461 7.037317 5.324586 3.581296 25 C 5.633596 3.473874 4.211656 6.558324 6.141743 26 C 6.165646 6.695183 8.331530 6.599627 4.727129 27 C 5.214503 5.811757 7.050171 5.366731 4.117581 28 C 7.356296 7.822911 9.434297 7.673185 5.973910 29 C 6.576289 7.078827 8.319437 6.637638 5.502615 30 C 7.537835 7.995436 9.434200 7.694603 6.303147 31 C 8.912041 9.317570 10.733022 9.000054 7.713593 32 H 1.094573 2.816028 2.629859 2.151242 2.108007 33 H 2.798965 1.093128 3.462963 4.144956 2.576372 34 H 2.760917 1.090029 2.831261 4.230337 3.115539 35 H 2.163581 4.177923 3.541193 1.090941 2.740127 36 H 2.170765 4.235769 2.696346 1.093023 3.440312 37 H 2.163395 4.699190 4.010653 1.093056 2.718626 38 H 3.219036 2.407516 2.731216 3.776473 3.743809 39 H 3.754065 3.871601 2.129349 3.632913 4.938597 40 H 5.147720 5.083964 3.426217 5.620470 6.463349 41 H 5.623712 5.711581 3.426257 5.385125 7.023322 42 H 5.082383 2.871509 3.911002 6.383686 5.610268 43 H 4.945876 5.446544 7.187399 5.796314 3.496817 44 H 6.481442 4.456800 5.009814 7.273566 6.979415 45 H 6.352651 6.870000 8.599405 6.907755 4.857680 46 H 4.559827 5.213336 6.203700 4.604342 3.708125 47 H 8.296550 8.725034 10.418674 8.649076 6.871382 48 H 7.039587 7.512629 8.569142 6.966217 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636048 6.810996 0.000000 19 C 1.384513 2.782517 7.994668 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731617 4.287542 6.816638 4.489360 4.968098 22 C 6.652308 7.287898 1.372822 8.004555 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909688 7.790311 1.469619 9.260204 9.158669 25 C 4.868454 4.321515 7.245393 5.534881 5.046602 26 C 9.121542 9.147840 2.509727 10.486508 10.512987 27 C 8.108506 7.569880 2.479904 9.409004 8.940803 28 C 10.316318 10.141113 3.778348 11.673628 11.519062 29 C 9.428793 8.737542 3.759335 10.712064 10.097864 30 C 10.459661 9.962889 4.270505 11.781730 11.336340 31 C 11.804702 11.180055 5.699207 13.112184 12.543595 32 H 2.737070 3.848253 4.306414 3.965328 4.814163 33 H 4.134940 4.488025 3.615749 5.466169 5.743747 34 H 2.891698 4.127454 4.771058 4.169373 5.121766 35 H 4.557344 3.838200 4.084242 5.576595 4.990196 36 H 3.362628 2.994981 5.340597 4.143307 3.838146 37 H 4.538618 4.624577 4.295107 5.499226 5.569500 38 H 4.017311 2.902304 4.920629 5.072544 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865870 8.646626 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659531 4.779503 7.089196 4.344945 5.339357 43 H 7.570611 8.327172 2.219003 8.912168 9.579550 44 H 5.755355 4.870738 7.951402 6.316561 5.500894 45 H 9.244940 9.539858 2.743337 10.612680 10.879384 46 H 7.344957 6.609500 2.665950 8.600257 7.968666 47 H 11.248124 11.171495 4.654609 12.614362 12.548301 48 H 9.768605 8.819937 4.627223 10.996835 10.146699 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034199 8.842611 0.000000 24 C 7.809787 2.537811 9.794827 0.000000 25 C 2.087964 7.656288 5.589214 7.938371 0.000000 26 C 8.860965 3.027165 11.096148 1.402481 9.063286 27 C 7.964259 3.773352 9.752132 1.402074 7.737802 28 C 9.897161 4.409801 12.199401 2.423938 9.886082 29 C 9.100180 4.955239 10.985597 2.424430 8.681815 30 C 10.010157 5.216335 12.154663 2.801100 9.716613 31 C 11.236166 6.621422 13.424531 4.229822 10.792544 32 H 4.930142 4.212457 4.835373 5.685514 6.023397 33 H 3.204907 3.814900 6.126655 4.638964 3.869540 34 H 2.645420 4.587723 5.111643 6.034190 4.133731 35 H 6.388386 4.860813 5.730778 4.884350 6.510180 36 H 6.128434 5.779455 4.318534 6.387742 6.558240 37 H 6.990517 4.636662 5.932660 5.352251 7.578213 38 H 3.678114 5.655553 5.122435 5.609579 3.143101 39 H 4.679322 7.269667 3.373134 7.411562 4.271885 40 H 4.997353 8.505796 2.161842 9.976027 6.280259 41 H 5.756646 9.426392 2.144062 9.831602 5.516539 42 H 1.081222 6.931542 5.128237 8.198156 3.147717 43 H 7.601013 1.080641 9.813833 2.947279 8.460982 44 H 3.133525 8.476912 6.176827 8.503715 1.081383 45 H 9.019526 2.730975 11.340579 2.164020 9.448732 46 H 7.351831 4.035938 8.845537 2.145650 7.018485 47 H 10.754779 5.070998 13.190499 3.407457 10.803981 48 H 9.422032 5.897059 11.138260 3.408126 8.776364 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136427 8.072411 7.514959 8.387775 33 H 5.721143 4.944229 6.821107 6.181798 7.024339 34 H 7.062263 6.492073 8.281290 7.799377 8.611951 35 H 6.220042 4.672088 7.159059 5.857731 7.008475 36 H 7.680657 6.352812 8.737937 7.591612 8.703926 37 H 6.509314 5.543279 7.605425 6.793161 7.733978 38 H 6.934320 5.261424 7.787772 6.337000 7.532064 39 H 8.798638 7.011789 9.683941 8.086956 9.371950 40 H 11.143498 10.233294 12.379586 11.563781 12.577502 41 H 11.211141 9.483312 12.144318 10.562410 11.853844 42 H 9.180965 8.514014 10.297810 9.706083 10.541656 43 H 2.920384 4.319171 4.255578 5.319338 5.297540 44 H 9.627780 8.153007 10.338852 8.975426 10.043418 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341345 3.261745 0.000000 34 H 9.973389 2.603379 1.780094 0.000000 35 H 8.249914 3.058834 4.249793 4.735873 0.000000 36 H 9.982299 2.499365 4.712260 4.526216 1.776515 37 H 9.042484 2.476771 4.853561 4.871833 1.774489 38 H 8.699082 4.031753 2.587877 3.459651 3.476229 39 H 10.520375 4.305861 4.524068 4.585746 3.527382 40 H 13.934707 4.492638 6.144181 4.649094 6.449374 41 H 12.998069 5.792902 6.597533 6.122851 5.550069 42 H 11.814092 4.889317 3.590351 2.545345 6.820980 43 H 6.631976 5.145994 4.654048 5.368058 5.917954 44 H 11.022321 6.955345 4.763076 5.185874 7.106252 45 H 4.580463 6.837744 5.915693 7.074710 6.688156 46 H 4.597401 5.567250 4.465519 5.991559 3.809918 47 H 2.673270 8.950977 7.705404 9.117833 8.180199 48 H 2.674341 8.044099 6.679018 8.328912 6.072658 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977423 4.811924 0.000000 39 H 3.143797 4.689565 2.417420 0.000000 40 H 4.950460 6.148083 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772281 2.500856 4.298288 42 H 6.392277 7.163622 4.507815 5.346317 4.632095 43 H 6.816169 5.599045 6.648974 8.330255 9.345331 44 H 7.241569 8.324756 3.667311 4.655983 7.096512 45 H 7.994202 6.725733 7.455406 9.302783 11.180642 46 H 5.517956 4.926129 4.358851 5.995205 9.476987 47 H 9.725452 8.521580 8.815297 10.740895 13.282386 48 H 7.835147 7.203271 6.429962 8.063326 11.906449 41 42 43 44 45 41 H 0.000000 42 H 6.217317 0.000000 43 H 10.471574 7.594983 0.000000 44 H 5.780925 4.164694 9.283705 0.000000 45 H 11.649243 9.216788 2.258560 10.095833 0.000000 46 H 8.464609 7.965552 4.788847 7.408702 4.295500 47 H 13.195287 11.108162 4.705748 11.263792 2.454263 48 H 10.506716 10.117365 6.341167 8.951009 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758248 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317517589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3534 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000418 -0.000002206 -0.000001551 2 9 0.000000348 -0.000001708 -0.000000502 3 9 -0.000000133 0.000000993 0.000000288 4 8 -0.000000176 0.000001090 0.000000444 5 7 0.000000097 -0.000000720 0.000002075 6 7 0.000000290 0.000000027 -0.000001122 7 7 -0.000000147 0.000000128 0.000002787 8 7 -0.000000034 -0.000000649 0.000004040 9 7 -0.000000098 0.000001938 -0.000000552 10 6 0.000000083 0.000000150 -0.000000009 11 6 0.000000051 -0.000000286 -0.000001081 12 6 0.000000117 -0.000000839 0.000001129 13 6 -0.000000144 0.000000251 0.000000180 14 6 -0.000000034 0.000000704 -0.000002121 15 6 0.000000195 -0.000000994 -0.000001214 16 6 0.000000052 -0.000000700 0.000000123 17 6 -0.000000317 0.000001424 0.000000391 18 6 0.000000070 -0.000000884 -0.000001294 19 6 0.000000297 -0.000000380 0.000000113 20 6 -0.000000308 0.000001693 0.000000484 21 6 0.000000076 -0.000001429 0.000003052 22 6 0.000000570 -0.000002114 -0.000001579 23 6 -0.000000302 0.000000766 0.000000010 24 6 0.000000084 -0.000000263 -0.000001084 25 6 -0.000000250 0.000000069 0.000004092 26 6 0.000000205 -0.000001003 -0.000001270 27 6 -0.000000146 0.000000932 -0.000000703 28 6 0.000000220 -0.000000394 -0.000001093 29 6 -0.000000306 0.000001489 -0.000000570 30 6 0.000000018 0.000000857 -0.000000815 31 6 -0.000000601 0.000001271 -0.000000483 32 1 0.000000199 -0.000000953 -0.000001500 33 1 0.000000150 -0.000001122 0.000001094 34 1 0.000000291 -0.000001895 0.000000720 35 1 -0.000000183 0.000001541 -0.000001799 36 1 -0.000000120 0.000001167 -0.000002045 37 1 0.000000020 0.000000535 -0.000002973 38 1 -0.000000271 0.000001118 0.000001372 39 1 -0.000000408 0.000002138 0.000000637 40 1 0.000000161 -0.000001131 -0.000000254 41 1 -0.000000521 0.000002585 0.000000662 42 1 0.000000251 -0.000002268 0.000002742 43 1 0.000000568 -0.000002808 -0.000001662 44 1 -0.000000336 0.000000832 0.000004602 45 1 0.000000415 -0.000001882 -0.000001676 46 1 -0.000000202 0.000001407 -0.000000491 47 1 0.000000215 -0.000000896 -0.000001362 48 1 -0.000000424 0.000002418 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004602 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000054 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= -7.50D-11 DEPred=-1.15D-11 R= 6.50D+00 Trust test= 6.50D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.17290555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34133 0.65867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 -0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 -0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 -0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 0.00000 2.10566 A29 2.02976 0.00000 -0.00000 0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 -0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.479730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709274 2.571365 2 9 0 -3.564333 -1.101378 1.742724 3 9 0 -7.000656 -1.092417 -1.427740 4 8 0 -0.861640 0.273329 -1.259788 5 7 0 -2.120095 2.033936 0.719862 6 7 0 1.546554 -1.026234 0.237135 7 7 0 -1.816554 2.732715 -0.393795 8 7 0 -3.499017 3.732984 0.722359 9 7 0 8.638070 0.955701 -1.671397 10 6 0 -1.551098 -0.214865 -0.139025 11 6 0 -0.886724 -1.567967 0.262912 12 6 0 -1.421552 0.801591 1.018292 13 6 0 -3.028170 -0.455074 -0.473507 14 6 0 -0.802803 -2.519054 -0.932061 15 6 0 0.476093 -1.389258 0.874511 16 6 0 -3.962145 -0.883085 0.470041 17 6 0 -3.505826 -0.255420 -1.770190 18 6 0 2.646858 -0.972233 1.061827 19 6 0 -5.298109 -1.104224 0.181643 20 6 0 -4.838134 -0.464453 -2.111029 21 6 0 -3.125339 2.640824 1.368297 22 6 0 2.399014 -1.310568 2.369017 23 6 0 -5.713732 -0.885735 -1.123067 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673258 3.739746 -0.348557 26 6 0 5.121319 -0.598914 1.252625 27 6 0 4.005408 -0.137004 -0.837293 28 6 0 6.329458 -0.207887 0.701070 29 6 0 5.208890 0.255663 -1.400055 30 6 0 6.380261 0.223337 -0.632139 31 6 0 7.625029 0.627060 -1.205557 32 1 0 -1.531941 -2.012257 1.027367 33 1 0 -0.362455 1.029545 1.164170 34 1 0 -1.834803 0.404886 1.945661 35 1 0 -0.143714 -2.105457 -1.696711 36 1 0 -1.792611 -2.678748 -1.367350 37 1 0 -0.405888 -3.486461 -0.613704 38 1 0 -1.052405 1.228925 -1.322060 39 1 0 -2.797167 0.066032 -2.525144 40 1 0 -5.986651 -1.434903 0.949972 41 1 0 -5.197084 -0.306515 -3.121712 42 1 0 -3.540224 2.262359 2.292243 43 1 0 3.081813 -1.342837 3.205992 44 1 0 -2.693194 4.502178 -1.115166 45 1 0 5.103097 -0.938020 2.283143 46 1 0 3.093008 -0.114409 -1.422599 47 1 0 7.237089 -0.236656 1.294416 48 1 0 5.248629 0.588990 -2.431676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603973 4.267252 6.291342 0.000000 5 N 5.065632 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328565 8.708099 3.119141 4.800206 7 N 5.924178 4.724375 6.524998 2.776758 1.349319 8 N 7.146097 4.941302 6.337894 4.780573 2.188195 9 N 9.347200 12.836917 15.774154 9.533077 11.073338 10 C 3.855035 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663282 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915612 4.097600 6.379214 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249736 9.964283 4.387583 5.646046 19 C 6.528529 2.333015 2.342845 4.863911 4.498611 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946990 3.786421 6.064074 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129212 5.858989 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627164 11.121977 5.182228 6.599858 25 C 7.065180 5.348266 6.575775 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547429 7.723588 27 C 4.970653 8.055277 11.063223 4.902554 6.682776 28 C 6.075740 9.988517 13.527977 7.469165 8.741914 29 C 6.288124 9.417434 12.283775 6.072177 7.833922 30 C 6.762371 10.309695 13.468970 7.269222 8.795580 31 C 8.187134 11.699644 14.728090 8.494211 10.032646 32 H 2.769452 2.339242 6.064693 3.302164 4.100264 33 H 3.272994 3.889419 7.435485 2.587782 2.072561 34 H 3.395221 2.302453 6.348841 3.352500 2.058586 35 H 4.378017 4.953637 6.936588 2.522884 5.184639 36 H 4.785772 3.911477 5.444614 3.097263 5.164600 37 H 3.825244 4.606208 7.062937 3.842025 5.932258 38 H 5.199046 4.597064 6.386039 0.976439 2.440789 39 H 6.456633 4.490666 4.496179 2.321715 3.855014 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850908 3.408413 6.088299 4.873189 2.131038 43 H 2.446998 6.809604 11.099116 6.173006 6.681563 44 H 8.000526 6.350295 7.067632 4.610712 3.128576 45 H 4.433103 8.685798 12.660780 7.042572 7.965606 46 H 4.898828 7.437309 10.140937 3.976945 6.031747 47 H 6.776344 10.845250 14.520876 8.507259 9.645859 48 H 7.111679 9.897032 12.404838 6.229635 8.143596 6 7 8 9 10 6 N 0.000000 7 N 5.083135 0.000000 8 N 6.952941 2.253224 0.000000 9 N 7.606587 10.681255 12.678811 0.000000 10 C 3.224168 2.970455 4.485743 10.370030 0.000000 11 C 2.492986 4.448788 5.927499 10.041521 1.560074 12 C 3.572227 2.424718 3.605066 10.414134 1.545752 13 C 4.664691 3.411212 4.380824 11.812129 1.533402 14 C 3.019108 5.375733 7.006758 10.087152 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292293 4.646100 12.912486 2.575000 17 C 5.490906 3.698250 4.703213 12.204539 2.546233 18 C 1.376119 5.980596 7.747651 6.861637 4.431534 19 C 6.845332 5.212912 5.189189 14.208945 3.864437 20 C 6.825958 4.722364 5.238301 13.557957 3.841314 21 C 6.045943 2.196891 1.322757 12.266099 3.592383 22 C 2.313537 6.461600 7.933200 7.770891 4.805645 23 C 7.387939 5.367776 5.444550 14.479840 4.329657 24 C 2.451807 6.695906 8.596749 5.392259 5.540076 25 C 6.392527 1.322913 1.352326 11.723777 4.116078 26 C 3.740691 7.870485 9.662128 4.830556 6.826810 27 C 2.826851 6.505938 8.586368 4.832317 5.600750 28 C 4.874536 8.729455 10.589138 3.508878 7.925211 29 C 4.211455 7.516995 9.613743 3.510406 6.892680 30 C 5.067721 8.575638 10.571302 2.591161 7.958746 31 C 6.462399 9.707535 11.709314 1.162439 9.276186 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954646 2.728085 4.164349 9.436914 2.158644 34 H 4.049783 3.300329 3.916926 11.093583 2.193285 35 H 2.785945 5.282414 7.155232 9.300057 2.825146 36 H 4.056501 5.498392 6.956221 11.049922 2.763662 37 H 3.254024 6.380948 7.966988 10.131372 3.498595 38 H 3.777753 1.925353 4.054118 9.700618 1.932045 39 H 5.262237 3.551824 4.948273 11.501523 2.706502 40 H 7.577884 6.046855 5.739964 15.048888 4.727424 41 H 7.568123 5.301550 5.829053 13.968109 4.711478 42 H 6.396375 3.225999 2.151504 12.873563 4.000541 43 H 3.357286 7.318647 8.674083 7.742363 5.824545 44 H 7.097007 2.102349 2.148838 11.886313 4.950528 45 H 4.104014 8.277793 9.912149 5.632104 7.118157 46 H 2.444926 5.767873 7.928309 5.652853 4.819271 47 H 5.841529 9.676553 11.460771 3.490059 8.904350 48 H 4.841163 7.659329 9.816004 3.492966 7.220714 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438503 5.901750 4.274156 2.218382 19 C 4.436438 4.399977 2.450150 4.842505 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569726 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935945 5.559445 7.037312 5.324592 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165645 6.695184 8.331531 6.599623 4.727128 27 C 5.214505 5.811717 7.050158 5.366753 4.117581 28 C 7.356295 7.822904 9.434296 7.673185 5.973910 29 C 6.576291 7.078786 8.319424 6.637660 5.502616 30 C 7.537836 7.995411 9.434193 7.694614 6.303147 31 C 8.912042 9.317543 10.733013 9.000066 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743811 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911012 6.383691 5.610265 43 H 4.945876 5.446549 7.187401 5.796310 3.496817 44 H 6.481442 4.456799 5.009818 7.273568 6.979413 45 H 6.352647 6.870018 8.599411 6.907739 4.857677 46 H 4.559830 5.213278 6.203681 4.604378 3.708127 47 H 8.296549 8.725037 10.418676 8.649070 6.871381 48 H 7.039590 7.512576 8.569125 6.966248 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731627 4.287552 6.816625 4.489371 4.968110 22 C 6.652307 7.287901 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909682 7.790310 1.469619 9.260199 9.158668 25 C 4.868459 4.321522 7.245382 5.534889 5.046611 26 C 9.121541 9.147843 2.509727 10.486506 10.512990 27 C 8.108493 7.569872 2.479904 9.408994 8.940798 28 C 10.316315 10.141114 3.778347 11.673625 11.519064 29 C 9.428780 8.737533 3.759335 10.712053 10.097859 30 C 10.459652 9.962886 4.270504 11.781723 11.336338 31 C 11.804692 11.180050 5.699206 13.112176 12.543593 32 H 2.737066 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615738 5.466169 5.743749 34 H 2.891696 4.127453 4.771050 4.169371 5.121765 35 H 4.557348 3.838207 4.084241 5.576600 4.990203 36 H 3.362631 2.994980 5.340598 4.143310 3.838146 37 H 4.538616 4.624577 4.295114 5.499224 5.569499 38 H 4.017312 2.902305 4.920627 5.072544 4.221581 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410365 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659543 4.779514 7.089181 4.344959 5.339370 43 H 7.570610 8.327176 2.219003 8.912166 9.579552 44 H 5.755360 4.870745 7.951392 6.316568 5.500903 45 H 9.244943 9.539864 2.743336 10.612681 10.879388 46 H 7.344939 6.609487 2.665950 8.600243 7.968656 47 H 11.248124 11.171499 4.654609 12.614361 12.548305 48 H 9.768588 8.819924 4.627223 10.996821 10.146691 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034212 8.842611 0.000000 24 C 7.809763 2.537811 9.794825 0.000000 25 C 2.087964 7.656292 5.589223 7.938349 0.000000 26 C 8.860962 3.027165 11.096149 1.402481 9.063288 27 C 7.964202 3.773350 9.752125 1.402074 7.737741 28 C 9.897148 4.409801 12.199401 2.423938 9.886072 29 C 9.100118 4.955238 10.985590 2.424430 8.681748 30 C 10.010116 5.216333 12.154659 2.801100 9.716571 31 C 11.236120 6.621421 13.424526 4.229821 10.792496 32 H 4.930143 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814904 6.126656 4.638944 3.869540 34 H 2.645420 4.587725 5.111642 6.034175 4.133731 35 H 6.388391 4.860808 5.730784 4.884354 6.510185 36 H 6.128440 5.779453 4.318537 6.387747 6.558242 37 H 6.990520 4.636659 5.932659 5.352265 7.578215 38 H 3.678116 5.655561 5.122436 5.609571 3.143102 39 H 4.679330 7.269671 3.373134 7.411562 4.271891 40 H 4.997364 8.505793 2.161842 9.976022 6.280266 41 H 5.756658 9.426394 2.144062 9.831603 5.516549 42 H 1.081222 6.931539 5.128252 8.198131 3.147717 43 H 7.601014 1.080641 9.813832 2.947279 8.460987 44 H 3.133524 8.476916 6.176837 8.503692 1.081383 45 H 9.019547 2.730977 11.340582 2.164020 9.448758 46 H 7.351752 4.035936 8.845526 2.145650 7.018397 47 H 10.754779 5.070998 13.190500 3.407457 10.803986 48 H 9.421951 5.897057 11.138250 3.408125 8.776271 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387777 33 H 5.721144 4.944180 6.821100 6.181750 7.024310 34 H 7.062263 6.492037 8.281284 7.799340 8.611928 35 H 6.220035 4.672111 7.159056 5.857753 7.008484 36 H 7.680652 6.352830 8.737936 7.591631 8.703935 37 H 6.509311 5.543319 7.605429 6.793200 7.734000 38 H 6.934326 5.261391 7.787772 6.336967 7.532047 39 H 8.798642 7.011782 9.683944 8.086949 9.371947 40 H 11.143495 10.233284 12.379582 11.563770 12.577494 41 H 11.211144 9.483309 12.144321 10.562407 11.853844 42 H 9.180959 8.513959 10.297794 9.706023 10.541615 43 H 2.920385 4.319168 4.255578 5.319335 5.297538 44 H 9.627782 8.152944 10.338843 8.975355 10.043375 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341313 3.261744 0.000000 34 H 9.973363 2.603377 1.780094 0.000000 35 H 8.249924 3.058834 4.249791 4.735872 0.000000 36 H 9.982309 2.499366 4.712258 4.526215 1.776515 37 H 9.042509 2.476770 4.853558 4.871831 1.774490 38 H 8.699062 4.031752 2.587880 3.459652 3.476231 39 H 10.520372 4.305858 4.524070 4.585745 3.527389 40 H 13.934699 4.492635 6.144181 4.649092 6.449379 41 H 12.998068 5.792899 6.597535 6.122849 5.550077 42 H 11.814046 4.889320 3.590347 2.545345 6.820986 43 H 6.631973 5.145994 4.654054 5.368062 5.917948 44 H 11.022270 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837740 5.915714 7.074727 6.688137 46 H 4.597401 5.567255 4.465449 5.991509 3.809958 47 H 2.673269 8.950976 7.705407 9.117836 8.180190 48 H 2.674341 8.044103 6.678956 8.328865 6.072691 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143793 4.689566 2.417421 0.000000 40 H 4.950465 6.148081 6.050198 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392285 7.163625 4.507817 5.346326 4.632110 43 H 6.816166 5.599040 6.648983 8.330260 9.345328 44 H 7.241570 8.324757 3.667312 4.655989 7.096519 45 H 7.994187 6.725711 7.455424 9.302790 11.180642 46 H 5.517986 4.926187 4.358797 5.995192 9.476973 47 H 9.725446 8.521575 8.815304 10.740901 13.282384 48 H 7.835175 7.203324 6.429914 8.063315 11.906435 41 42 43 44 45 41 H 0.000000 42 H 6.217331 0.000000 43 H 10.471577 7.594982 0.000000 44 H 5.780936 4.164694 9.283712 0.000000 45 H 11.649248 9.216806 2.258565 10.095861 0.000000 46 H 8.464603 7.965478 4.788843 7.408611 4.295500 47 H 13.195291 11.108159 4.705749 11.263798 2.454264 48 H 10.506711 10.117287 6.341163 8.950909 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320871190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3168 2929. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000520 -0.000002306 -0.000001596 2 9 0.000000354 -0.000001763 -0.000000234 3 9 -0.000000171 0.000000985 0.000000249 4 8 -0.000000224 0.000001053 0.000000487 5 7 -0.000000083 -0.000000703 0.000002380 6 7 0.000000003 -0.000000194 -0.000001151 7 7 -0.000000098 0.000000276 0.000002779 8 7 -0.000000033 -0.000000951 0.000004152 9 7 -0.000000361 0.000001836 -0.000000463 10 6 -0.000000044 0.000000010 0.000000157 11 6 0.000000107 -0.000000305 -0.000001220 12 6 0.000000166 -0.000001052 0.000001031 13 6 -0.000000034 0.000000296 0.000000164 14 6 -0.000000053 0.000000807 -0.000002067 15 6 0.000000208 -0.000000773 -0.000001260 16 6 0.000000072 -0.000000579 -0.000000221 17 6 -0.000000265 0.000001436 0.000000470 18 6 0.000000213 -0.000000862 -0.000001231 19 6 0.000000050 -0.000000405 -0.000000080 20 6 -0.000000345 0.000001687 0.000000475 21 6 0.000000074 -0.000001346 0.000002988 22 6 0.000000410 -0.000002088 -0.000001424 23 6 -0.000000136 0.000000752 0.000000278 24 6 0.000000140 -0.000000299 -0.000001068 25 6 -0.000000210 0.000000214 0.000003869 26 6 0.000000284 -0.000000925 -0.000001281 27 6 -0.000000130 0.000000918 -0.000000769 28 6 0.000000118 -0.000000357 -0.000001221 29 6 -0.000000148 0.000001466 -0.000000528 30 6 -0.000000105 0.000000823 -0.000000779 31 6 -0.000000241 0.000001395 -0.000000604 32 1 0.000000269 -0.000001015 -0.000001491 33 1 0.000000154 -0.000001077 0.000001075 34 1 0.000000309 -0.000001841 0.000000742 35 1 -0.000000200 0.000001505 -0.000001797 36 1 -0.000000103 0.000001146 -0.000002046 37 1 0.000000044 0.000000524 -0.000003016 38 1 -0.000000276 0.000001176 0.000001358 39 1 -0.000000423 0.000002158 0.000000597 40 1 0.000000229 -0.000001127 -0.000000237 41 1 -0.000000505 0.000002597 0.000000653 42 1 0.000000317 -0.000002220 0.000002647 43 1 0.000000596 -0.000002793 -0.000001639 44 1 -0.000000372 0.000000894 0.000004589 45 1 0.000000406 -0.000001863 -0.000001601 46 1 -0.000000256 0.000001387 -0.000000545 47 1 0.000000209 -0.000000880 -0.000001321 48 1 -0.000000438 0.000002386 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004589 RMS 0.000001253 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 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= 1.15D-10 DEPred=-2.48D-11 R=-4.64D+00 Trust test=-4.64D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.29177865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65491 0.34509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.669447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709268 2.571365 2 9 0 -3.564334 -1.101382 1.742721 3 9 0 -7.000655 -1.092418 -1.427745 4 8 0 -0.861640 0.273335 -1.259785 5 7 0 -2.120099 2.033936 0.719868 6 7 0 1.546555 -1.026233 0.237134 7 7 0 -1.816559 2.732718 -0.393787 8 7 0 -3.499026 3.732980 0.722367 9 7 0 8.638074 0.955688 -1.671401 10 6 0 -1.551098 -0.214863 -0.139024 11 6 0 -0.886723 -1.567965 0.262911 12 6 0 -1.421555 0.801591 1.018296 13 6 0 -3.028170 -0.455072 -0.473508 14 6 0 -0.802801 -2.519049 -0.932064 15 6 0 0.476094 -1.389256 0.874510 16 6 0 -3.962144 -0.883087 0.470039 17 6 0 -3.505825 -0.255416 -1.770190 18 6 0 2.646859 -0.972231 1.061827 19 6 0 -5.298108 -1.104226 0.181640 20 6 0 -4.838132 -0.464450 -2.111030 21 6 0 -3.125346 2.640819 1.368303 22 6 0 2.399014 -1.310563 2.369016 23 6 0 -5.713731 -0.885735 -1.123071 24 6 0 3.941207 -0.567678 0.495451 25 6 0 -2.673265 3.739746 -0.348548 26 6 0 5.121318 -0.598900 1.252628 27 6 0 4.005413 -0.137022 -0.837299 28 6 0 6.329458 -0.207876 0.701073 29 6 0 5.208896 0.255642 -1.400062 30 6 0 6.380264 0.223330 -0.632142 31 6 0 7.625033 0.627050 -1.205560 32 1 0 -1.531940 -2.012257 1.027365 33 1 0 -0.362458 1.029546 1.164174 34 1 0 -1.834806 0.404884 1.945664 35 1 0 -0.143713 -2.105449 -1.696714 36 1 0 -1.792609 -2.678744 -1.367353 37 1 0 -0.405884 -3.486456 -0.613709 38 1 0 -1.052407 1.228931 -1.322056 39 1 0 -2.797166 0.066039 -2.525143 40 1 0 -5.986651 -1.434908 0.949967 41 1 0 -5.197081 -0.306510 -3.121713 42 1 0 -3.540231 2.262351 2.292247 43 1 0 3.081813 -1.342833 3.205992 44 1 0 -2.693202 4.502180 -1.115155 45 1 0 5.103094 -0.937991 2.283151 46 1 0 3.093015 -0.114436 -1.422609 47 1 0 7.237086 -0.236634 1.294423 48 1 0 5.248637 0.588956 -2.431688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603971 4.267252 6.291342 0.000000 5 N 5.065628 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328567 8.708100 3.119142 4.800210 7 N 5.924174 4.724374 6.524997 2.776758 1.349319 8 N 7.146093 4.941300 6.337890 4.780572 2.188195 9 N 9.347200 12.836921 15.774154 9.533080 11.073350 10 C 3.855033 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663278 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915614 4.097599 6.379213 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299113 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249029 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646049 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946986 3.786420 6.064072 4.199547 1.341379 22 C 1.711330 5.999793 10.139859 5.129210 5.858988 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627166 11.121977 5.182230 6.599863 25 C 7.065176 5.348265 6.575772 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547428 7.723586 27 C 4.970653 8.055282 11.063224 4.902560 6.682793 28 C 6.075740 9.988518 13.527977 7.469164 8.741915 29 C 6.288124 9.417439 12.283776 6.072183 7.833939 30 C 6.762371 10.309698 13.468971 7.269224 8.795590 31 C 8.187135 11.699648 14.728091 8.494214 10.032657 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272990 3.889419 7.435484 2.587782 2.072561 34 H 3.395217 2.302453 6.348842 3.352500 2.058586 35 H 4.378019 4.953636 6.936586 2.522884 5.184639 36 H 4.785774 3.911475 5.444613 3.097264 5.164600 37 H 3.825248 4.606208 7.062937 3.842025 5.932258 38 H 5.199043 4.597064 6.386038 0.976439 2.440789 39 H 6.456632 4.490666 4.496179 2.321715 3.855014 40 H 6.931661 2.570471 2.607492 5.836679 5.199619 41 H 8.349398 5.192342 2.596162 4.753845 5.450069 42 H 5.850904 3.408411 6.088296 4.873188 2.131038 43 H 2.446998 6.809605 11.099116 6.173004 6.681562 44 H 8.000522 6.350294 7.067630 4.610712 3.128576 45 H 4.433103 8.685796 12.660779 7.042568 7.965596 46 H 4.898829 7.437316 10.140939 3.976956 6.031772 47 H 6.776344 10.845249 14.520876 8.507257 9.645855 48 H 7.111679 9.897039 12.404840 6.229644 8.143620 6 7 8 9 10 6 N 0.000000 7 N 5.083140 0.000000 8 N 6.952945 2.253224 0.000000 9 N 7.606587 10.681268 12.678828 0.000000 10 C 3.224170 2.970456 4.485742 10.370034 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572231 2.424718 3.605066 10.414142 1.545752 13 C 4.664692 3.411212 4.380822 11.812132 1.533402 14 C 3.019106 5.375733 7.006757 10.087148 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646097 12.912489 2.575000 17 C 5.490907 3.698250 4.703211 12.204541 2.546233 18 C 1.376119 5.980599 7.747654 6.861637 4.431534 19 C 6.845333 5.212911 5.189186 14.208947 3.864437 20 C 6.825959 4.722363 5.238298 13.557957 3.841314 21 C 6.045947 2.196891 1.322757 12.266113 3.592383 22 C 2.313537 6.461599 7.933199 7.770891 4.805644 23 C 7.387939 5.367775 5.444546 14.479841 4.329657 24 C 2.451807 6.695912 8.596756 5.392259 5.540077 25 C 6.392532 1.322913 1.352326 11.723793 4.116077 26 C 3.740692 7.870483 9.662127 4.830555 6.826809 27 C 2.826851 6.505956 8.586389 4.832317 5.600756 28 C 4.874536 8.729456 10.589140 3.508878 7.925211 29 C 4.211455 7.517015 9.613766 3.510406 6.892686 30 C 5.067721 8.575649 10.571315 2.591161 7.958749 31 C 6.462399 9.707547 11.709329 1.162439 9.276190 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954651 2.728084 4.164349 9.436924 2.158644 34 H 4.049787 3.300329 3.916926 11.093591 2.193285 35 H 2.785944 5.282414 7.155231 9.300053 2.825146 36 H 4.056500 5.498393 6.956220 11.049919 2.763662 37 H 3.254021 6.380948 7.966988 10.131364 3.498595 38 H 3.777756 1.925354 4.054118 9.700625 1.932045 39 H 5.262237 3.551823 4.948271 11.501524 2.706502 40 H 7.577885 6.046854 5.739961 15.048890 4.727424 41 H 7.568123 5.301549 5.829050 13.968109 4.711478 42 H 6.396379 3.225999 2.151504 12.873577 4.000540 43 H 3.357286 7.318645 8.674082 7.742364 5.824544 44 H 7.097012 2.102349 2.148838 11.886330 4.950528 45 H 4.104015 8.277783 9.912138 5.632104 7.118154 46 H 2.444925 5.767901 7.928338 5.652853 4.819281 47 H 5.841530 9.676549 11.460767 3.490059 8.904349 48 H 4.841162 7.659357 9.816035 3.492966 7.220722 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438506 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822604 20 C 4.739934 4.802973 2.440806 4.679234 6.165202 21 C 4.893587 2.531437 3.603645 6.108203 5.427311 22 C 3.911266 4.569725 6.185962 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935945 5.559450 7.037314 5.324591 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165646 6.695183 8.331530 6.599625 4.727128 27 C 5.214504 5.811730 7.050163 5.366746 4.117581 28 C 7.356296 7.822905 9.434296 7.673185 5.973910 29 C 6.576290 7.078799 8.319428 6.637653 5.502616 30 C 7.537835 7.995418 9.434195 7.694611 6.303147 31 C 8.912041 9.317551 10.733016 9.000063 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620471 6.463347 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082384 2.871508 3.911010 6.383690 5.610265 43 H 4.945876 5.446548 7.187401 5.796311 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352648 6.870010 8.599409 6.907746 4.857678 46 H 4.559829 5.213297 6.203687 4.604366 3.708126 47 H 8.296550 8.725034 10.418675 8.649073 6.871381 48 H 7.039589 7.512593 8.569130 6.966238 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731625 4.287550 6.816628 4.489369 4.968108 22 C 6.652307 7.287900 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790310 1.469619 9.260200 9.158668 25 C 4.868457 4.321521 7.245385 5.534887 5.046609 26 C 9.121541 9.147842 2.509727 10.486507 10.512989 27 C 8.108497 7.569875 2.479904 9.408997 8.940800 28 C 10.316315 10.141114 3.778348 11.673626 11.519063 29 C 9.428784 8.737536 3.759335 10.712057 10.097861 30 C 10.459655 9.962887 4.270505 11.781725 11.336339 31 C 11.804695 11.180051 5.699206 13.112178 12.543593 32 H 2.737067 3.848251 4.306414 3.965324 4.814161 33 H 4.134940 4.488026 3.615741 5.466169 5.743749 34 H 2.891696 4.127454 4.771052 4.169372 5.121765 35 H 4.557347 3.838205 4.084241 5.576598 4.990201 36 H 3.362629 2.994980 5.340598 4.143309 3.838146 37 H 4.538616 4.624577 4.295113 5.499224 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659540 4.779512 7.089185 4.344956 5.339368 43 H 7.570610 8.327175 2.219003 8.912167 9.579552 44 H 5.755358 4.870744 7.951395 6.316566 5.500901 45 H 9.244941 9.539862 2.743336 10.612680 10.879386 46 H 7.344945 6.609492 2.665950 8.600247 7.968660 47 H 11.248123 11.171497 4.654609 12.614361 12.548303 48 H 9.768593 8.819929 4.627223 10.996826 10.146694 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034209 8.842611 0.000000 24 C 7.809770 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589221 7.938355 0.000000 26 C 8.860961 3.027165 11.096148 1.402481 9.063285 27 C 7.964220 3.773351 9.752128 1.402074 7.737761 28 C 9.897150 4.409801 12.199401 2.423938 9.886073 29 C 9.100138 4.955238 10.985593 2.424430 8.681770 30 C 10.010128 5.216334 12.154660 2.801100 9.716584 31 C 11.236133 6.621421 13.424527 4.229821 10.792511 32 H 4.930142 4.212457 4.835370 5.685515 6.023396 33 H 3.204905 3.814903 6.126655 4.638950 3.869540 34 H 2.645420 4.587724 5.111642 6.034179 4.133730 35 H 6.388391 4.860809 5.730783 4.884353 6.510184 36 H 6.128438 5.779453 4.318536 6.387745 6.558242 37 H 6.990519 4.636660 5.932659 5.352262 7.578214 38 H 3.678116 5.655559 5.122436 5.609574 3.143103 39 H 4.679329 7.269670 3.373134 7.411562 4.271890 40 H 4.997362 8.505794 2.161842 9.976023 6.280264 41 H 5.756656 9.426394 2.144062 9.831603 5.516547 42 H 1.081221 6.931539 5.128250 8.198138 3.147717 43 H 7.601013 1.080641 9.813832 2.947279 8.460986 44 H 3.133524 8.476915 6.176834 8.503699 1.081383 45 H 9.019537 2.730976 11.340581 2.164020 9.448747 46 H 7.351778 4.035936 8.845530 2.145650 7.018427 47 H 10.754776 5.070998 13.190499 3.407457 10.803982 48 H 9.421978 5.897057 11.138254 3.408125 8.776302 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387776 33 H 5.721142 4.944196 6.821101 6.181765 7.024318 34 H 7.062262 6.492049 8.281285 7.799352 8.611935 35 H 6.220038 4.672103 7.159057 5.857745 7.008481 36 H 7.680654 6.352824 8.737937 7.591625 8.703932 37 H 6.509314 5.543306 7.605430 6.793188 7.733994 38 H 6.934323 5.261402 7.787771 6.336978 7.532052 39 H 8.798641 7.011785 9.683943 8.086951 9.371948 40 H 11.143495 10.233287 12.379583 11.563774 12.577496 41 H 11.211143 9.483310 12.144321 10.562408 11.853845 42 H 9.180958 8.513976 10.297796 9.706042 10.541626 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627779 8.152965 10.338844 8.975378 10.043388 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341322 3.261744 0.000000 34 H 9.973370 2.603377 1.780094 0.000000 35 H 8.249921 3.058834 4.249792 4.735872 0.000000 36 H 9.982306 2.499366 4.712258 4.526215 1.776515 37 H 9.042502 2.476770 4.853559 4.871831 1.774490 38 H 8.699068 4.031753 2.587880 3.459652 3.476231 39 H 10.520373 4.305859 4.524069 4.585746 3.527388 40 H 13.934701 4.492635 6.144181 4.649093 6.449377 41 H 12.998069 5.792900 6.597534 6.122850 5.550075 42 H 11.814059 4.889319 3.590348 2.545345 6.820984 43 H 6.631974 5.145994 4.654053 5.368061 5.917950 44 H 11.022285 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837742 5.915706 7.074720 6.688144 46 H 4.597401 5.567253 4.465472 5.991525 3.809944 47 H 2.673269 8.950976 7.705404 9.117833 8.180194 48 H 2.674341 8.044102 6.678977 8.328880 6.072680 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950463 6.148080 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392283 7.163624 4.507817 5.346324 4.632107 43 H 6.816167 5.599042 6.648981 8.330259 9.345328 44 H 7.241570 8.324757 3.667312 4.655988 7.096516 45 H 7.994193 6.725720 7.455418 9.302788 11.180641 46 H 5.517975 4.926168 4.358815 5.995197 9.476977 47 H 9.725449 8.521579 8.815301 10.740899 13.282384 48 H 7.835165 7.203307 6.429930 8.063319 11.906439 41 42 43 44 45 41 H 0.000000 42 H 6.217328 0.000000 43 H 10.471576 7.594981 0.000000 44 H 5.780933 4.164694 9.283710 0.000000 45 H 11.649246 9.216796 2.258563 10.095849 0.000000 46 H 8.464606 7.965503 4.788845 7.408643 4.295500 47 H 13.195290 11.108157 4.705749 11.263794 2.454264 48 H 10.506713 10.117312 6.341164 8.950943 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319850895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1346 326. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3647 229. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000491 -0.000002328 -0.000001610 2 9 0.000000340 -0.000001751 -0.000000293 3 9 -0.000000178 0.000000985 0.000000254 4 8 -0.000000208 0.000001064 0.000000458 5 7 -0.000000015 -0.000000773 0.000002319 6 7 0.000000099 -0.000000147 -0.000001122 7 7 -0.000000148 0.000000280 0.000002816 8 7 -0.000000039 -0.000000842 0.000004090 9 7 -0.000000347 0.000001849 -0.000000464 10 6 -0.000000008 0.000000040 0.000000152 11 6 0.000000098 -0.000000283 -0.000001200 12 6 0.000000154 -0.000001014 0.000001048 13 6 -0.000000052 0.000000293 0.000000141 14 6 -0.000000041 0.000000790 -0.000002081 15 6 0.000000196 -0.000000796 -0.000001228 16 6 0.000000073 -0.000000609 -0.000000099 17 6 -0.000000280 0.000001437 0.000000437 18 6 0.000000200 -0.000000893 -0.000001265 19 6 0.000000088 -0.000000403 -0.000000029 20 6 -0.000000341 0.000001689 0.000000468 21 6 0.000000119 -0.000001373 0.000002985 22 6 0.000000452 -0.000002051 -0.000001473 23 6 -0.000000157 0.000000763 0.000000206 24 6 0.000000127 -0.000000296 -0.000001075 25 6 -0.000000224 0.000000194 0.000003892 26 6 0.000000204 -0.000000953 -0.000001296 27 6 -0.000000162 0.000000906 -0.000000699 28 6 0.000000112 -0.000000424 -0.000001052 29 6 -0.000000322 0.000001474 -0.000000594 30 6 -0.000000162 0.000000813 -0.000000756 31 6 -0.000000058 0.000001447 -0.000000696 32 1 0.000000256 -0.000001007 -0.000001489 33 1 0.000000146 -0.000001085 0.000001078 34 1 0.000000306 -0.000001857 0.000000740 35 1 -0.000000197 0.000001512 -0.000001799 36 1 -0.000000109 0.000001150 -0.000002046 37 1 0.000000040 0.000000523 -0.000003007 38 1 -0.000000277 0.000001144 0.000001378 39 1 -0.000000419 0.000002149 0.000000604 40 1 0.000000214 -0.000001128 -0.000000232 41 1 -0.000000505 0.000002592 0.000000657 42 1 0.000000293 -0.000002233 0.000002695 43 1 0.000000586 -0.000002790 -0.000001649 44 1 -0.000000371 0.000000884 0.000004595 45 1 0.000000421 -0.000001880 -0.000001628 46 1 -0.000000225 0.000001410 -0.000000531 47 1 0.000000251 -0.000000894 -0.000001329 48 1 -0.000000421 0.000002423 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004595 RMS 0.000001253 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 0.000000018 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -3.05D-11 DEPred=-4.67D-12 R= 6.52D+00 Trust test= 6.52D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-5.12753722D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 -0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 -0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 -0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 -0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 0.00000 0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 0.00000 -0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13333 0.00000 0.00000 -0.00000 -0.00000 3.13333 D5 -2.80375 -0.00000 0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 -0.00000 -0.00000 -0.72375 D7 1.39851 0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10329 -0.00000 0.00000 0.00000 0.00000 3.10329 D9 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 0.00000 0.00000 0.00000 0.00000 -0.98961 D11 1.09528 0.00000 0.00000 0.00000 0.00000 1.09528 D12 -3.12681 0.00000 0.00000 0.00000 0.00000 -3.12680 D13 2.10344 0.00000 0.00000 0.00001 0.00001 2.10345 D14 -2.09486 0.00000 0.00000 0.00001 0.00001 -2.09485 D15 -0.03376 0.00000 0.00000 0.00001 0.00001 -0.03375 D16 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00619 D17 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D18 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D19 0.04556 -0.00000 0.00000 -0.00000 -0.00000 0.04556 D20 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00668 D21 -3.12327 0.00000 0.00000 0.00000 0.00000 -3.12327 D22 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D23 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D24 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D27 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D30 -0.91556 0.00000 0.00000 0.00000 0.00000 -0.91555 D31 1.25025 0.00000 0.00000 0.00000 0.00000 1.25025 D32 -2.98393 0.00000 0.00000 0.00000 0.00000 -2.98393 D33 -2.98616 0.00000 0.00000 0.00000 0.00000 -2.98615 D34 -0.82035 0.00000 0.00000 0.00000 0.00000 -0.82035 D35 1.22865 0.00000 0.00000 0.00000 0.00000 1.22866 D36 1.18097 0.00000 0.00000 0.00000 0.00000 1.18097 D37 -2.93641 -0.00000 0.00000 0.00000 0.00000 -2.93641 D38 -0.88741 0.00000 0.00000 0.00000 0.00000 -0.88741 D39 1.16969 0.00000 0.00000 -0.00000 -0.00000 1.16969 D40 -0.91474 0.00000 0.00000 -0.00000 -0.00000 -0.91474 D41 -3.01566 0.00000 0.00000 -0.00000 -0.00000 -3.01566 D42 -3.06226 -0.00000 0.00000 -0.00000 -0.00000 -3.06226 D43 1.13650 -0.00000 0.00000 -0.00000 -0.00000 1.13650 D44 -0.96442 -0.00000 0.00000 -0.00000 -0.00000 -0.96442 D45 -0.95673 -0.00000 0.00000 -0.00000 -0.00000 -0.95674 D46 -3.04116 0.00000 0.00000 -0.00000 -0.00000 -3.04116 D47 1.14110 0.00000 0.00000 -0.00000 -0.00000 1.14110 D48 -3.09023 0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 0.00000 0.00000 0.00000 0.00000 0.05674 D50 1.13269 0.00000 0.00000 -0.00000 -0.00000 1.13268 D51 -2.00353 0.00000 0.00000 0.00000 0.00000 -2.00353 D52 -0.97995 -0.00000 0.00000 0.00000 0.00000 -0.97995 D53 2.16702 0.00000 0.00000 0.00000 0.00000 2.16703 D54 1.12570 0.00000 0.00000 0.00000 0.00000 1.12570 D55 -0.97618 0.00000 0.00000 0.00000 0.00000 -0.97618 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06616 D57 -1.06771 -0.00000 0.00000 0.00000 0.00000 -1.06770 D58 3.11360 -0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02361 -0.00000 0.00000 0.00000 0.00000 1.02362 D60 -3.11752 0.00000 0.00000 0.00000 0.00000 -3.11752 D61 1.06379 0.00000 0.00000 0.00000 0.00000 1.06379 D62 -1.02620 0.00000 0.00000 0.00000 0.00000 -1.02620 D63 1.92718 0.00000 0.00000 0.00001 0.00001 1.92719 D64 -1.24111 0.00000 0.00000 0.00001 0.00001 -1.24110 D65 -2.17871 0.00000 0.00000 0.00001 0.00001 -2.17869 D66 0.93618 0.00000 0.00000 0.00001 0.00001 0.93620 D67 -0.11111 0.00000 0.00000 0.00001 0.00001 -0.11110 D68 3.00377 0.00000 0.00000 0.00001 0.00001 3.00379 D69 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D70 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D71 3.13620 0.00000 0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D74 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D75 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D85 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D86 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D87 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D88 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D89 -3.04736 0.00000 0.00000 0.00003 0.00003 -3.04733 D90 0.09481 0.00000 0.00000 0.00003 0.00003 0.09484 D91 0.09872 0.00000 0.00000 0.00004 0.00004 0.09876 D92 -3.04229 0.00000 0.00000 0.00004 0.00004 -3.04225 D93 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D102 0.01224 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00000 0.00000 -3.12992 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14008 D109 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 -0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.632000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709282 2.571366 2 9 0 -3.564332 -1.101370 1.742727 3 9 0 -7.000659 -1.092416 -1.427732 4 8 0 -0.861640 0.273319 -1.259794 5 7 0 -2.120088 2.033937 0.719852 6 7 0 1.546551 -1.026235 0.237137 7 7 0 -1.816548 2.732710 -0.393809 8 7 0 -3.499002 3.732991 0.722349 9 7 0 8.638063 0.955723 -1.671390 10 6 0 -1.551097 -0.214869 -0.139028 11 6 0 -0.886726 -1.567971 0.262915 12 6 0 -1.421548 0.801591 1.018286 13 6 0 -3.028171 -0.455076 -0.473507 14 6 0 -0.802807 -2.519063 -0.932054 15 6 0 0.476092 -1.389262 0.874513 16 6 0 -3.962145 -0.883081 0.470044 17 6 0 -3.505827 -0.255427 -1.770191 18 6 0 2.646857 -0.972237 1.061828 19 6 0 -5.298109 -1.104219 0.181649 20 6 0 -4.838136 -0.464460 -2.111027 21 6 0 -3.125326 2.640832 1.368289 22 6 0 2.399013 -1.310576 2.369017 23 6 0 -5.713734 -0.885735 -1.123062 24 6 0 3.941203 -0.567678 0.495454 25 6 0 -2.673247 3.739745 -0.348571 26 6 0 5.121321 -0.598938 1.252618 27 6 0 4.005399 -0.136974 -0.837282 28 6 0 6.329459 -0.207906 0.701065 29 6 0 5.208881 0.255698 -1.400042 30 6 0 6.380256 0.223349 -0.632135 31 6 0 7.625023 0.627077 -1.205551 32 1 0 -1.531944 -2.012256 1.027372 33 1 0 -0.362450 1.029542 1.164161 34 1 0 -1.834799 0.404890 1.945656 35 1 0 -0.143715 -2.105471 -1.696705 36 1 0 -1.792615 -2.678755 -1.367344 37 1 0 -0.405896 -3.486470 -0.613692 38 1 0 -1.052404 1.228915 -1.322070 39 1 0 -2.797168 0.066019 -2.525146 40 1 0 -5.986652 -1.434893 0.949979 41 1 0 -5.197086 -0.306526 -3.121710 42 1 0 -3.540209 2.262372 2.292238 43 1 0 3.081814 -1.342846 3.205991 44 1 0 -2.693183 4.502174 -1.115183 45 1 0 5.103103 -0.938070 2.283128 46 1 0 3.092996 -0.114360 -1.422582 47 1 0 7.237093 -0.236695 1.294404 48 1 0 5.248614 0.589050 -2.431657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603978 4.267253 6.291343 0.000000 5 N 5.065639 3.600314 6.181115 2.932996 0.000000 6 N 2.560129 5.328562 8.708098 3.119139 4.800198 7 N 5.924185 4.724373 6.524998 2.776758 1.349319 8 N 7.146103 4.941304 6.337903 4.780575 2.188195 9 N 9.347199 12.836910 15.774152 9.533071 11.073319 10 C 3.855039 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663288 2.955943 6.379400 2.404623 1.447652 13 C 5.009704 2.369991 4.134902 2.417160 2.905840 14 C 3.915608 4.097600 6.379215 2.812165 5.019345 15 C 1.747907 4.142668 7.828809 3.018107 4.299111 16 C 5.222583 1.351158 3.588585 3.733996 3.458984 17 C 6.249032 3.613811 3.609941 2.744413 3.655376 18 C 2.535926 6.249733 9.964282 4.387583 5.646041 19 C 6.528530 2.333015 2.342845 4.863911 4.498611 20 C 7.393884 4.108485 2.353237 4.132969 4.652273 21 C 5.946996 3.786423 6.064081 4.199549 1.341379 22 C 1.711330 5.999791 10.139859 5.129215 5.858992 23 C 7.487972 3.588757 1.338551 4.990483 4.983484 24 C 3.976784 7.627160 11.121976 5.182226 6.599848 25 C 7.065187 5.348266 6.575779 4.016013 2.087413 26 C 4.701655 8.713967 12.424581 6.547432 7.723592 27 C 4.970653 8.055268 11.063219 4.902543 6.682747 28 C 6.075740 9.988515 13.527977 7.469166 8.741913 29 C 6.288124 9.417425 12.283771 6.072166 7.833892 30 C 6.762370 10.309689 13.468968 7.269217 8.795564 31 C 8.187134 11.699638 14.728089 8.494206 10.032627 32 H 2.769452 2.339240 6.064691 3.302164 4.100263 33 H 3.273002 3.889418 7.435485 2.587783 2.072561 34 H 3.395227 2.302451 6.348841 3.352500 2.058586 35 H 4.378012 4.953638 6.936592 2.522885 5.184640 36 H 4.785769 3.911479 5.444615 3.097261 5.164600 37 H 3.825238 4.606206 7.062936 3.842026 5.932258 38 H 5.199052 4.597063 6.386038 0.976439 2.440790 39 H 6.456635 4.490666 4.496179 2.321715 3.855017 40 H 6.931661 2.570471 2.607492 5.836680 5.199621 41 H 8.349400 5.192342 2.596162 4.753846 5.450072 42 H 5.850912 3.408417 6.088308 4.873191 2.131038 43 H 2.446998 6.809604 11.099116 6.173010 6.681566 44 H 8.000533 6.350295 7.067636 4.610713 3.128576 45 H 4.433103 8.685801 12.660781 7.042579 7.965623 46 H 4.898827 7.437297 10.140932 3.976926 6.031703 47 H 6.776344 10.845250 14.520878 8.507263 9.645865 48 H 7.111679 9.897021 12.404833 6.229619 8.143554 6 7 8 9 10 6 N 0.000000 7 N 5.083129 0.000000 8 N 6.952932 2.253224 0.000000 9 N 7.606587 10.681235 12.678783 0.000000 10 C 3.224165 2.970455 4.485745 10.370024 0.000000 11 C 2.492986 4.448788 5.927501 10.041522 1.560074 12 C 3.572220 2.424718 3.605066 10.414119 1.545752 13 C 4.664688 3.411212 4.380829 11.812124 1.533402 14 C 3.019111 5.375733 7.006761 10.087159 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515476 4.292292 4.646104 12.912481 2.575000 17 C 5.490905 3.698251 4.703220 12.204537 2.546234 18 C 1.376119 5.980593 7.747644 6.861637 4.431532 19 C 6.845330 5.212911 5.189195 14.208941 3.864438 20 C 6.825957 4.722365 5.238310 13.557955 3.841315 21 C 6.045935 2.196891 1.322757 12.266074 3.592385 22 C 2.313537 6.461604 7.933200 7.770890 4.805646 23 C 7.387938 5.367775 5.444558 14.479838 4.329657 24 C 2.451807 6.695898 8.596736 5.392259 5.540072 25 C 6.392520 1.322913 1.352326 11.723752 4.116078 26 C 3.740690 7.870491 9.662130 4.830555 6.826811 27 C 2.826852 6.505907 8.586333 4.832318 5.600739 28 C 4.874535 8.729456 10.589134 3.508878 7.925211 29 C 4.211456 7.516964 9.613705 3.510407 6.892669 30 C 5.067721 8.575622 10.571279 2.591161 7.958741 31 C 6.462399 9.707517 11.709288 1.162439 9.276180 32 H 3.327739 4.961397 6.080314 10.932578 2.142768 33 H 2.954637 2.728086 4.164347 9.436897 2.158644 34 H 4.049776 3.300329 3.916926 11.093569 2.193284 35 H 2.785947 5.282415 7.155237 9.300063 2.825147 36 H 4.056503 5.498391 6.956225 11.049929 2.763661 37 H 3.254031 6.380948 7.966990 10.131387 3.498595 38 H 3.777750 1.925354 4.054120 9.700608 1.932044 39 H 5.262236 3.551825 4.948280 11.501521 2.706502 40 H 7.577882 6.046854 5.739969 15.048884 4.727424 41 H 7.568123 5.301551 5.829063 13.968109 4.711478 42 H 6.396366 3.225999 2.151504 12.873538 4.000543 43 H 3.357286 7.318652 8.674084 7.742362 5.824547 44 H 7.097000 2.102349 2.148839 11.886286 4.950528 45 H 4.104012 8.277813 9.912167 5.632104 7.118163 46 H 2.444928 5.767825 7.928258 5.652853 4.819254 47 H 5.841529 9.676562 11.460776 3.490059 8.904353 48 H 4.841164 7.659284 9.815951 3.492967 7.220700 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824098 4.485282 17 C 3.565947 3.638284 1.396210 3.623925 4.912812 18 C 3.671426 4.438499 5.901749 4.274157 2.218382 19 C 4.436437 4.399977 2.450150 4.842505 5.822603 20 C 4.739934 4.802974 2.440806 4.679236 6.165203 21 C 4.893588 2.531437 3.603651 6.108207 5.427309 22 C 3.911266 4.569728 6.185964 4.754910 2.436670 23 C 5.068174 5.084811 2.796362 5.178942 6.523633 24 C 4.935946 5.559437 7.037310 5.324596 3.581296 25 C 5.633597 3.473874 4.211663 6.558329 6.141741 26 C 6.165644 6.695187 8.331532 6.599619 4.727127 27 C 5.214506 5.811694 7.050151 5.366766 4.117582 28 C 7.356295 7.822903 9.434296 7.673183 5.973909 29 C 6.576292 7.078763 8.319416 6.637673 5.502617 30 C 7.537836 7.995399 9.434189 7.694620 6.303147 31 C 8.912042 9.317529 10.733009 9.000073 7.713592 32 H 1.094573 2.816026 2.629855 2.151243 2.108007 33 H 2.798961 1.093128 3.462963 4.144953 2.576366 34 H 2.760913 1.090029 2.831259 4.230334 3.115533 35 H 2.163581 4.177923 3.541200 1.090941 2.740124 36 H 2.170765 4.235767 2.696347 1.093023 3.440312 37 H 2.163395 4.699188 4.010652 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776473 3.743812 39 H 3.754064 3.871603 2.129349 3.632914 4.938599 40 H 5.147719 5.083965 3.426217 5.620473 6.463345 41 H 5.623712 5.711583 3.426258 5.385128 7.023323 42 H 5.082386 2.871508 3.911017 6.383694 5.610263 43 H 4.945876 5.446552 7.187402 5.796308 3.496818 44 H 6.481442 4.456799 5.009820 7.273570 6.979413 45 H 6.352644 6.870030 8.599415 6.907729 4.857675 46 H 4.559832 5.213243 6.203669 4.604400 3.708128 47 H 8.296548 8.725041 10.418678 8.649065 6.871380 48 H 7.039592 7.512545 8.569114 6.966267 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810996 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731632 4.287558 6.816618 4.489377 4.968118 22 C 6.652307 7.287902 1.372822 8.004553 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909679 7.790308 1.469619 9.260197 9.158667 25 C 4.868461 4.321527 7.245378 5.534891 5.046616 26 C 9.121541 9.147845 2.509726 10.486506 10.512991 27 C 8.108485 7.569866 2.479904 9.408988 8.940794 28 C 10.316314 10.141115 3.778347 11.673625 11.519065 29 C 9.428772 8.737528 3.759335 10.712047 10.097855 30 C 10.459648 9.962883 4.270504 11.781719 11.336337 31 C 11.804687 11.180047 5.699206 13.112172 12.543591 32 H 2.737065 3.848249 4.306414 3.965322 4.814158 33 H 4.134940 4.488027 3.615732 5.466169 5.743750 34 H 2.891695 4.127453 4.771045 4.169370 5.121765 35 H 4.557350 3.838210 4.084241 5.576603 4.990207 36 H 3.362632 2.994979 5.340599 4.143312 3.838146 37 H 4.538615 4.624576 4.295118 5.499222 5.569498 38 H 4.017312 2.902305 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646620 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659549 4.779521 7.089173 4.344967 5.339379 43 H 7.570610 8.327177 2.219003 8.912166 9.579554 44 H 5.755361 4.870749 7.951388 6.316570 5.500907 45 H 9.244945 9.539868 2.743335 10.612683 10.879391 46 H 7.344928 6.609478 2.665950 8.600234 7.968650 47 H 11.248125 11.171501 4.654609 12.614362 12.548307 48 H 9.768578 8.819916 4.627223 10.996813 10.146685 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034219 8.842611 0.000000 24 C 7.809751 2.537811 9.794823 0.000000 25 C 2.087964 7.656295 5.589227 7.938338 0.000000 26 C 8.860964 3.027166 11.096149 1.402481 9.063292 27 C 7.964170 3.773350 9.752121 1.402074 7.737707 28 C 9.897144 4.409801 12.199401 2.423938 9.886070 29 C 9.100084 4.955237 10.985586 2.424430 8.681711 30 C 10.010096 5.216333 12.154656 2.801100 9.716551 31 C 11.236097 6.621420 13.424524 4.229821 10.792473 32 H 4.930144 4.212457 4.835368 5.685515 6.023396 33 H 3.204903 3.814906 6.126656 4.638934 3.869540 34 H 2.645420 4.587726 5.111641 6.034167 4.133730 35 H 6.388395 4.860805 5.730788 4.884356 6.510188 36 H 6.128443 5.779451 4.318537 6.387749 6.558243 37 H 6.990521 4.636657 5.932658 5.352273 7.578216 38 H 3.678118 5.655565 5.122436 5.609567 3.143104 39 H 4.679336 7.269673 3.373134 7.411561 4.271896 40 H 4.997369 8.505793 2.161842 9.976019 6.280268 41 H 5.756666 9.426395 2.144062 9.831603 5.516555 42 H 1.081221 6.931537 5.128261 8.198118 3.147717 43 H 7.601014 1.080641 9.813833 2.947278 8.460991 44 H 3.133524 8.476919 6.176840 8.503682 1.081383 45 H 9.019563 2.730978 11.340584 2.164020 9.448778 46 H 7.351706 4.035934 8.845520 2.145650 7.018346 47 H 10.754783 5.070999 13.190501 3.407457 10.803994 48 H 9.421904 5.897056 11.138244 3.408125 8.776219 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136431 8.072411 7.514964 8.387777 33 H 5.721147 4.944153 6.821098 6.181723 7.024295 34 H 7.062265 6.492017 8.281282 7.799319 8.611916 35 H 6.220029 4.672124 7.159053 5.857765 7.008489 36 H 7.680648 6.352841 8.737934 7.591642 8.703940 37 H 6.509307 5.543342 7.605430 6.793224 7.734013 38 H 6.934331 5.261373 7.787774 6.336948 7.532038 39 H 8.798645 7.011777 9.683945 8.086943 9.371945 40 H 11.143495 10.233278 12.379581 11.563764 12.577490 41 H 11.211146 9.483307 12.144323 10.562404 11.853844 42 H 9.180959 8.513927 10.297788 9.705990 10.541594 43 H 2.920386 4.319166 4.255578 5.319333 5.297537 44 H 9.627787 8.152909 10.338842 8.975316 10.043354 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341297 3.261743 0.000000 34 H 9.973350 2.603375 1.780094 0.000000 35 H 8.249930 3.058834 4.249790 4.735871 0.000000 36 H 9.982315 2.499367 4.712256 4.526214 1.776515 37 H 9.042523 2.476769 4.853557 4.871829 1.774490 38 H 8.699052 4.031752 2.587881 3.459652 3.476233 39 H 10.520370 4.305857 4.524071 4.585745 3.527392 40 H 13.934695 4.492634 6.144181 4.649092 6.449381 41 H 12.998068 5.792898 6.597536 6.122849 5.550081 42 H 11.814022 4.889321 3.590345 2.545345 6.820989 43 H 6.631972 5.145994 4.654057 5.368064 5.917945 44 H 11.022246 6.955344 4.763076 5.185874 7.106260 45 H 4.580463 6.837738 5.915730 7.074738 6.688124 46 H 4.597401 5.567258 4.465407 5.991478 3.809983 47 H 2.673269 8.950975 7.705413 9.117840 8.180184 48 H 2.674341 8.044106 6.678921 8.328837 6.072711 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977417 4.811926 0.000000 39 H 3.143790 4.689565 2.417421 0.000000 40 H 4.950467 6.148079 6.050197 4.949954 0.000000 41 H 4.505074 6.273572 4.772282 2.500857 4.298288 42 H 6.392289 7.163626 4.507819 5.346332 4.632117 43 H 6.816165 5.599038 6.648988 8.330262 9.345327 44 H 7.241571 8.324759 3.667313 4.655994 7.096520 45 H 7.994177 6.725695 7.455437 9.302794 11.180643 46 H 5.518004 4.926223 4.358764 5.995183 9.476965 47 H 9.725441 8.521570 8.815311 10.740904 13.282385 48 H 7.835191 7.203356 6.429886 8.063307 11.906427 41 42 43 44 45 41 H 0.000000 42 H 6.217340 0.000000 43 H 10.471578 7.594980 0.000000 44 H 5.780941 4.164694 9.283716 0.000000 45 H 11.649250 9.216819 2.258568 10.095882 0.000000 46 H 8.464599 7.965435 4.788841 7.408558 4.295500 47 H 13.195294 11.108161 4.705750 11.263808 2.454265 48 H 10.506707 10.117243 6.341161 8.950854 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off 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 0.0626004 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322281608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2420 921. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3381 2814. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000531 -0.000002374 -0.000001587 2 9 0.000000297 -0.000001749 -0.000000340 3 9 -0.000000268 0.000000971 0.000000209 4 8 -0.000000259 0.000001136 0.000000488 5 7 0.000000116 -0.000000806 0.000002290 6 7 -0.000000012 -0.000000296 -0.000001037 7 7 -0.000000290 0.000000313 0.000003017 8 7 -0.000000032 -0.000000807 0.000003920 9 7 -0.000000388 0.000001834 -0.000000469 10 6 -0.000000070 0.000000003 0.000000220 11 6 0.000000156 -0.000000304 -0.000001242 12 6 0.000000098 -0.000001045 0.000000989 13 6 -0.000000048 0.000000283 0.000000202 14 6 -0.000000067 0.000000845 -0.000002025 15 6 0.000000215 -0.000000668 -0.000001319 16 6 0.000000239 -0.000000571 -0.000000040 17 6 -0.000000262 0.000001454 0.000000429 18 6 0.000000323 -0.000000833 -0.000001179 19 6 -0.000000046 -0.000000418 -0.000000128 20 6 -0.000000320 0.000001703 0.000000412 21 6 0.000000178 -0.000001418 0.000002938 22 6 0.000000390 -0.000002033 -0.000001552 23 6 -0.000000051 0.000000759 0.000000347 24 6 0.000000072 -0.000000335 -0.000001106 25 6 -0.000000200 0.000000242 0.000003831 26 6 0.000000240 -0.000000890 -0.000001371 27 6 -0.000000099 0.000000888 -0.000000666 28 6 0.000000076 -0.000000372 -0.000001247 29 6 -0.000000191 0.000001453 -0.000000507 30 6 -0.000000151 0.000000809 -0.000000752 31 6 -0.000000155 0.000001415 -0.000000609 32 1 0.000000277 -0.000001055 -0.000001485 33 1 0.000000147 -0.000001076 0.000001053 34 1 0.000000310 -0.000001842 0.000000781 35 1 -0.000000190 0.000001504 -0.000001817 36 1 -0.000000124 0.000001128 -0.000002062 37 1 0.000000065 0.000000508 -0.000003038 38 1 -0.000000257 0.000001110 0.000001358 39 1 -0.000000428 0.000002164 0.000000579 40 1 0.000000245 -0.000001129 -0.000000209 41 1 -0.000000492 0.000002597 0.000000668 42 1 0.000000274 -0.000002249 0.000002762 43 1 0.000000588 -0.000002790 -0.000001637 44 1 -0.000000401 0.000000898 0.000004627 45 1 0.000000419 -0.000001867 -0.000001566 46 1 -0.000000237 0.000001398 -0.000000558 47 1 0.000000209 -0.000000882 -0.000001318 48 1 -0.000000427 0.000002393 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004627 RMS 0.000001253 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 0.000000031 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= 1.82D-11 DEPred=-4.63D-12 R=-3.93D+00 Trust test=-3.93D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.66703065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529091D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 -0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 -0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 -0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 -0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 -0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 -0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09202 A78 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00000 0.00000 3.13334 D5 -2.80375 -0.00000 0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 -0.00000 -0.00000 1.39851 D8 3.10329 -0.00000 0.00000 -0.00001 -0.00001 3.10328 D9 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98961 -0.00000 0.00000 -0.00001 -0.00001 -0.98961 D11 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-3.13667 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01224 D103 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 0.00000 -0.00001 -0.00001 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 0.00001 0.00001 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.478171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709251 2.571366 2 9 0 -3.564336 -1.101392 1.742717 3 9 0 -7.000650 -1.092421 -1.427758 4 8 0 -0.861641 0.273350 -1.259776 5 7 0 -2.120111 2.033935 0.719882 6 7 0 1.546559 -1.026231 0.237132 7 7 0 -1.816570 2.732726 -0.393767 8 7 0 -3.499052 3.732968 0.722380 9 7 0 8.638086 0.955654 -1.671414 10 6 0 -1.551099 -0.214857 -0.139019 11 6 0 -0.886719 -1.567959 0.262909 12 6 0 -1.421562 0.801592 1.018306 13 6 0 -3.028169 -0.455069 -0.473507 14 6 0 -0.802795 -2.519036 -0.932072 15 6 0 0.476097 -1.389248 0.874509 16 6 0 -3.962145 -0.883091 0.470034 17 6 0 -3.505822 -0.255406 -1.770190 18 6 0 2.646863 -0.972224 1.061826 19 6 0 -5.298107 -1.104233 0.181631 20 6 0 -4.838128 -0.464442 -2.111034 21 6 0 -3.125367 2.640808 1.368314 22 6 0 2.399014 -1.310548 2.369017 23 6 0 -5.713727 -0.885735 -1.123079 24 6 0 3.941212 -0.567679 0.495449 25 6 0 -2.673285 3.739747 -0.348529 26 6 0 5.121318 -0.598872 1.252635 27 6 0 4.005425 -0.137058 -0.837313 28 6 0 6.329459 -0.207858 0.701077 29 6 0 5.208910 0.255597 -1.400078 30 6 0 6.380273 0.223313 -0.632149 31 6 0 7.625043 0.627023 -1.205570 32 1 0 -1.531934 -2.012258 1.027361 33 1 0 -0.362467 1.029552 1.164186 34 1 0 -1.834812 0.404880 1.945672 35 1 0 -0.143710 -2.105428 -1.696721 36 1 0 -1.792603 -2.678734 -1.367360 37 1 0 -0.405871 -3.486443 -0.613723 38 1 0 -1.052410 1.228945 -1.322042 39 1 0 -2.797162 0.066054 -2.525139 40 1 0 -5.986650 -1.434921 0.949955 41 1 0 -5.197075 -0.306498 -3.121717 42 1 0 -3.540255 2.262332 2.292253 43 1 0 3.081812 -1.342815 3.205994 44 1 0 -2.693223 4.502184 -1.115132 45 1 0 5.103088 -0.937934 2.283168 46 1 0 3.093031 -0.114493 -1.422630 47 1 0 7.237083 -0.236595 1.294435 48 1 0 5.248656 0.588884 -2.431712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603963 4.267252 6.291342 0.000000 5 N 5.065617 3.600313 6.181110 2.932994 0.000000 6 N 2.560129 5.328573 8.708101 3.119146 4.800223 7 N 5.924162 4.724374 6.524996 2.776759 1.349319 8 N 7.146084 4.941295 6.337875 4.780569 2.188195 9 N 9.347201 12.836932 15.774157 9.533089 11.073382 10 C 3.855027 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094697 6.361182 2.389480 3.834543 12 C 3.663268 2.955944 6.379399 2.404622 1.447652 13 C 5.009698 2.369991 4.134902 2.417159 2.905837 14 C 3.915619 4.097599 6.379212 2.812165 5.019345 15 C 1.747908 4.142674 7.828811 3.018103 4.299115 16 C 5.222581 1.351158 3.588586 3.733996 3.458981 17 C 6.249026 3.613811 3.609941 2.744412 3.655371 18 C 2.535927 6.249743 9.964285 4.387583 5.646057 19 C 6.528530 2.333015 2.342845 4.863910 4.498608 20 C 7.393880 4.108485 2.353237 4.132969 4.652268 21 C 5.946977 3.786414 6.064060 4.199544 1.341379 22 C 1.711330 5.999796 10.139860 5.129205 5.858985 23 C 7.487971 3.588756 1.338551 4.990482 4.983478 24 C 3.976784 7.627174 11.121979 5.182233 6.599879 25 C 7.065165 5.348262 6.575764 4.016010 2.087414 26 C 4.701655 8.713971 12.424580 6.547425 7.723587 27 C 4.970654 8.055295 11.063229 4.902575 6.682833 28 C 6.075740 9.988523 13.527978 7.469164 8.741923 29 C 6.288125 9.417453 12.283781 6.072198 7.833982 30 C 6.762372 10.309708 13.468974 7.269232 8.795617 31 C 8.187135 11.699660 14.728094 8.494223 10.032687 32 H 2.769454 2.339245 6.064698 3.302164 4.100265 33 H 3.272979 3.889421 7.435484 2.587780 2.072560 34 H 3.395208 2.302456 6.348844 3.352500 2.058586 35 H 4.378025 4.953635 6.936580 2.522881 5.184637 36 H 4.785778 3.911473 5.444612 3.097267 5.164600 37 H 3.825258 4.606211 7.062939 3.842024 5.932259 38 H 5.199033 4.597064 6.386038 0.976439 2.440789 39 H 6.456628 4.490666 4.496179 2.321715 3.855012 40 H 6.931663 2.570470 2.607493 5.836679 5.199617 41 H 8.349396 5.192342 2.596162 4.753845 5.450066 42 H 5.850897 3.408403 6.088283 4.873185 2.131038 43 H 2.446997 6.809608 11.099117 6.172998 6.681557 44 H 8.000512 6.350292 7.067621 4.610711 3.128576 45 H 4.433103 8.685796 12.660778 7.042560 7.965581 46 H 4.898830 7.437334 10.140945 3.976980 6.031829 47 H 6.776344 10.845253 14.520875 8.507254 9.645855 48 H 7.111680 9.897056 12.404846 6.229664 8.143675 6 7 8 9 10 6 N 0.000000 7 N 5.083151 0.000000 8 N 6.952959 2.253224 0.000000 9 N 7.606587 10.681301 12.678874 0.000000 10 C 3.224175 2.970457 4.485739 10.370044 0.000000 11 C 2.492986 4.448790 5.927497 10.041521 1.560074 12 C 3.572242 2.424718 3.605066 10.414165 1.545752 13 C 4.664695 3.411212 4.380814 11.812139 1.533402 14 C 3.019101 5.375734 7.006752 10.087137 2.549144 15 C 1.297660 4.884210 6.485526 8.865571 2.552637 16 C 5.515483 4.292293 4.646088 12.912498 2.575000 17 C 5.490908 3.698249 4.703199 12.204545 2.546233 18 C 1.376119 5.980605 7.747666 6.861637 4.431537 19 C 6.845336 5.212911 5.189174 14.208954 3.864437 20 C 6.825959 4.722362 5.238284 13.557960 3.841314 21 C 6.045961 2.196891 1.322757 12.266153 3.592379 22 C 2.313537 6.461593 7.933199 7.770892 4.805641 23 C 7.387941 5.367774 5.444532 14.479846 4.329656 24 C 2.451807 6.695926 8.596778 5.392259 5.540083 25 C 6.392545 1.322913 1.352326 11.723835 4.116076 26 C 3.740693 7.870481 9.662132 4.830556 6.826809 27 C 2.826850 6.505998 8.586438 4.832317 5.600770 28 C 4.874537 8.729462 10.589154 3.508879 7.925213 29 C 4.211454 7.517060 9.613820 3.510406 6.892700 30 C 5.067721 8.575676 10.571353 2.591161 7.958758 31 C 6.462399 9.707578 11.709372 1.162439 9.276200 32 H 3.327737 4.961400 6.080312 10.932575 2.142769 33 H 2.954666 2.728083 4.164351 9.436950 2.158644 34 H 4.049797 3.300329 3.916926 11.093613 2.193286 35 H 2.785941 5.282413 7.155225 9.300044 2.825144 36 H 4.056496 5.498396 6.956214 11.049909 2.763664 37 H 3.254010 6.380949 7.966984 10.131342 3.498595 38 H 3.777762 1.925355 4.054115 9.700642 1.932045 39 H 5.262237 3.551823 4.948261 11.501527 2.706502 40 H 7.577888 6.046854 5.739949 15.048898 4.727424 41 H 7.568123 5.301548 5.829035 13.968110 4.711478 42 H 6.396393 3.225999 2.151504 12.873618 4.000536 43 H 3.357286 7.318638 8.674081 7.742366 5.824540 44 H 7.097024 2.102349 2.148838 11.886374 4.950527 45 H 4.104017 8.277765 9.912124 5.632104 7.118149 46 H 2.444923 5.767963 7.928404 5.652852 4.819303 47 H 5.841531 9.676545 11.460771 3.490060 8.904348 48 H 4.841161 7.659418 9.816107 3.492966 7.220741 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157560 3.097308 1.394913 3.824096 4.485285 17 C 3.565948 3.638282 1.396210 3.623923 4.912811 18 C 3.671426 4.438513 5.901753 4.274154 2.218382 19 C 4.436439 4.399977 2.450151 4.842503 5.822606 20 C 4.739935 4.802972 2.440806 4.679233 6.165202 21 C 4.893585 2.531437 3.603638 6.108200 5.427314 22 C 3.911266 4.569722 6.185961 4.754915 2.436670 23 C 5.068175 5.084809 2.796361 5.178939 6.523634 24 C 4.935945 5.559463 7.037317 5.324585 3.581296 25 C 5.633596 3.473874 4.211655 6.558324 6.141743 26 C 6.165647 6.695184 8.331530 6.599627 4.727129 27 C 5.214503 5.811761 7.050173 5.366729 4.117580 28 C 7.356296 7.822911 9.434297 7.673185 5.973910 29 C 6.576289 7.078831 8.319438 6.637636 5.502615 30 C 7.537835 7.995438 9.434201 7.694601 6.303147 31 C 8.912041 9.317573 10.733023 9.000052 7.713593 32 H 1.094573 2.816028 2.629860 2.151242 2.108007 33 H 2.798965 1.093128 3.462963 4.144956 2.576372 34 H 2.760917 1.090029 2.831261 4.230337 3.115539 35 H 2.163581 4.177923 3.541192 1.090941 2.740127 36 H 2.170765 4.235769 2.696347 1.093023 3.440312 37 H 2.163395 4.699190 4.010653 1.093056 2.718626 38 H 3.219036 2.407516 2.731216 3.776473 3.743809 39 H 3.754065 3.871601 2.129349 3.632913 4.938596 40 H 5.147720 5.083964 3.426217 5.620470 6.463349 41 H 5.623712 5.711581 3.426257 5.385125 7.023322 42 H 5.082383 2.871509 3.911001 6.383685 5.610269 43 H 4.945876 5.446544 7.187399 5.796314 3.496817 44 H 6.481442 4.456800 5.009813 7.273566 6.979415 45 H 6.352651 6.869999 8.599405 6.907757 4.857680 46 H 4.559827 5.213342 6.203702 4.604339 3.708125 47 H 8.296550 8.725034 10.418674 8.649076 6.871382 48 H 7.039587 7.512634 8.569144 6.966214 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636048 6.810996 0.000000 19 C 1.384513 2.782517 7.994668 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731617 4.287541 6.816639 4.489359 4.968097 22 C 6.652308 7.287898 1.372822 8.004555 8.553536 23 C 2.367712 2.385564 8.641803 1.386632 1.385719 24 C 7.909689 7.790311 1.469619 9.260205 9.158669 25 C 4.868453 4.321514 7.245394 5.534881 5.046601 26 C 9.121542 9.147840 2.509727 10.486508 10.512987 27 C 8.108507 7.569881 2.479904 9.409006 8.940804 28 C 10.316318 10.141113 3.778348 11.673629 11.519062 29 C 9.428795 8.737543 3.759335 10.712066 10.097865 30 C 10.459663 9.962890 4.270505 11.781731 11.336341 31 C 11.804703 11.180055 5.699207 13.112185 12.543596 32 H 2.737070 3.848253 4.306414 3.965328 4.814164 33 H 4.134940 4.488024 3.615750 5.466169 5.743747 34 H 2.891698 4.127455 4.771059 4.169374 5.121766 35 H 4.557343 3.838199 4.084242 5.576594 4.990195 36 H 3.362628 2.994981 5.340596 4.143307 3.838146 37 H 4.538618 4.624577 4.295106 5.499226 5.569500 38 H 4.017311 2.902304 4.920629 5.072544 4.221579 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865871 8.646626 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659530 4.779502 7.089198 4.344943 5.339356 43 H 7.570611 8.327172 2.219003 8.912168 9.579550 44 H 5.755354 4.870737 7.951403 6.316560 5.500893 45 H 9.244939 9.539858 2.743337 10.612680 10.879383 46 H 7.344959 6.609502 2.665950 8.600258 7.968667 47 H 11.248125 11.171495 4.654609 12.614362 12.548301 48 H 9.768607 8.819938 4.627223 10.996837 10.146701 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034198 8.842611 0.000000 24 C 7.809790 2.537811 9.794827 0.000000 25 C 2.087964 7.656288 5.589213 7.938374 0.000000 26 C 8.860966 3.027165 11.096148 1.402481 9.063287 27 C 7.964265 3.773352 9.752133 1.402074 7.737809 28 C 9.897163 4.409801 12.199401 2.423938 9.886083 29 C 9.100186 4.955240 10.985598 2.424430 8.681822 30 C 10.010161 5.216335 12.154663 2.801100 9.716618 31 C 11.236171 6.621422 13.424531 4.229822 10.792550 32 H 4.930142 4.212457 4.835373 5.685514 6.023397 33 H 3.204908 3.814900 6.126655 4.638966 3.869540 34 H 2.645420 4.587722 5.111644 6.034192 4.133731 35 H 6.388386 4.860814 5.730777 4.884350 6.510180 36 H 6.128433 5.779455 4.318534 6.387741 6.558240 37 H 6.990517 4.636663 5.932661 5.352249 7.578213 38 H 3.678114 5.655552 5.122435 5.609580 3.143101 39 H 4.679321 7.269667 3.373134 7.411562 4.271884 40 H 4.997352 8.505797 2.161842 9.976028 6.280258 41 H 5.756645 9.426391 2.144062 9.831602 5.516537 42 H 1.081222 6.931542 5.128236 8.198159 3.147717 43 H 7.601013 1.080641 9.813832 2.947279 8.460981 44 H 3.133525 8.476912 6.176826 8.503718 1.081383 45 H 9.019525 2.730975 11.340579 2.164020 9.448730 46 H 7.351838 4.035938 8.845538 2.145650 7.018494 47 H 10.754780 5.070998 13.190499 3.407457 10.803982 48 H 9.422040 5.897059 11.138261 3.408126 8.776373 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136426 8.072411 7.514959 8.387775 33 H 5.721143 4.944234 6.821108 6.181803 7.024342 34 H 7.062263 6.492077 8.281291 7.799381 8.611954 35 H 6.220043 4.672086 7.159059 5.857728 7.008474 36 H 7.680657 6.352810 8.737937 7.591610 8.703925 37 H 6.509314 5.543275 7.605424 6.793157 7.733975 38 H 6.934320 5.261427 7.787772 6.337004 7.532066 39 H 8.798638 7.011790 9.683941 8.086957 9.371950 40 H 11.143498 10.233296 12.379587 11.563783 12.577503 41 H 11.211141 9.483313 12.144318 10.562410 11.853845 42 H 9.180966 8.514020 10.297812 9.706089 10.541660 43 H 2.920384 4.319171 4.255578 5.319338 5.297541 44 H 9.627780 8.153014 10.338854 8.975433 10.043423 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341348 3.261746 0.000000 34 H 9.973391 2.603379 1.780094 0.000000 35 H 8.249912 3.058834 4.249794 4.735873 0.000000 36 H 9.982297 2.499365 4.712261 4.526216 1.776515 37 H 9.042481 2.476771 4.853561 4.871834 1.774489 38 H 8.699085 4.031753 2.587877 3.459651 3.476229 39 H 10.520376 4.305861 4.524068 4.585747 3.527381 40 H 13.934709 4.492639 6.144181 4.649095 6.449374 41 H 12.998069 5.792903 6.597532 6.122851 5.550068 42 H 11.814097 4.889317 3.590351 2.545345 6.820979 43 H 6.631976 5.145994 4.654048 5.368057 5.917955 44 H 11.022327 6.955345 4.763076 5.185874 7.106251 45 H 4.580463 6.837744 5.915692 7.074709 6.688158 46 H 4.597401 5.567250 4.465526 5.991564 3.809914 47 H 2.673270 8.950977 7.705404 9.117833 8.180200 48 H 2.674341 8.044099 6.679024 8.328917 6.072655 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977423 4.811924 0.000000 39 H 3.143797 4.689565 2.417420 0.000000 40 H 4.950460 6.148083 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772281 2.500856 4.298288 42 H 6.392276 7.163621 4.507814 5.346316 4.632094 43 H 6.816169 5.599046 6.648974 8.330254 9.345331 44 H 7.241569 8.324755 3.667312 4.655982 7.096511 45 H 7.994203 6.725734 7.455405 9.302782 11.180642 46 H 5.517953 4.926123 4.358856 5.995206 9.476988 47 H 9.725452 8.521580 8.815297 10.740895 13.282386 48 H 7.835145 7.203266 6.429967 8.063328 11.906450 41 42 43 44 45 41 H 0.000000 42 H 6.217316 0.000000 43 H 10.471574 7.594983 0.000000 44 H 5.780924 4.164694 9.283705 0.000000 45 H 11.649243 9.216787 2.258560 10.095831 0.000000 46 H 8.464610 7.965559 4.788847 7.408711 4.295500 47 H 13.195286 11.108163 4.705747 11.263793 2.454263 48 H 10.506717 10.117372 6.341167 8.951019 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758249 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317078748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2608. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2270 2112. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2608. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2294 2160. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000419 -0.000002207 -0.000001564 2 9 0.000000385 -0.000001721 -0.000000419 3 9 -0.000000049 0.000001005 0.000000321 4 8 -0.000000175 0.000001084 0.000000447 5 7 0.000000205 -0.000000715 0.000001926 6 7 0.000000292 0.000000047 -0.000001140 7 7 -0.000000195 0.000000200 0.000002710 8 7 -0.000000066 -0.000000600 0.000004004 9 7 -0.000000094 0.000001942 -0.000000551 10 6 0.000000157 0.000000170 -0.000000041 11 6 0.000000066 -0.000000278 -0.000001069 12 6 0.000000132 -0.000000863 0.000001139 13 6 -0.000000051 0.000000286 0.000000148 14 6 -0.000000025 0.000000698 -0.000002124 15 6 0.000000179 -0.000001009 -0.000001202 16 6 -0.000000026 -0.000000726 0.000000157 17 6 -0.000000422 0.000001423 0.000000275 18 6 0.000000064 -0.000000900 -0.000001290 19 6 0.000000234 -0.000000382 0.000000075 20 6 -0.000000309 0.000001676 0.000000558 21 6 -0.000000038 -0.000001372 0.000003157 22 6 0.000000572 -0.000002110 -0.000001565 23 6 -0.000000324 0.000000782 -0.000000087 24 6 0.000000069 -0.000000253 -0.000001107 25 6 -0.000000145 -0.000000062 0.000004152 26 6 0.000000206 -0.000001017 -0.000001244 27 6 -0.000000136 0.000000942 -0.000000718 28 6 0.000000254 -0.000000382 -0.000001112 29 6 -0.000000299 0.000001490 -0.000000555 30 6 0.000000012 0.000000862 -0.000000832 31 6 -0.000000624 0.000001261 -0.000000475 32 1 0.000000176 -0.000000950 -0.000001491 33 1 0.000000149 -0.000001125 0.000001096 34 1 0.000000272 -0.000001913 0.000000747 35 1 -0.000000183 0.000001545 -0.000001796 36 1 -0.000000129 0.000001170 -0.000002047 37 1 0.000000014 0.000000540 -0.000002967 38 1 -0.000000278 0.000001124 0.000001387 39 1 -0.000000405 0.000002132 0.000000660 40 1 0.000000162 -0.000001132 -0.000000247 41 1 -0.000000508 0.000002581 0.000000689 42 1 0.000000230 -0.000002293 0.000002789 43 1 0.000000568 -0.000002806 -0.000001662 44 1 -0.000000337 0.000000820 0.000004611 45 1 0.000000414 -0.000001887 -0.000001675 46 1 -0.000000202 0.000001406 -0.000000483 47 1 0.000000217 -0.000000899 -0.000001361 48 1 -0.000000425 0.000002418 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004611 RMS 0.000001258 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 0.000000064 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= -5.55D-11 DEPred=-1.48D-11 R= 3.75D+00 Trust test= 3.75D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-6.91373446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33502 0.66498 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 -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 0.000211 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.300145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709274 2.571365 2 9 0 -3.564333 -1.101378 1.742724 3 9 0 -7.000657 -1.092417 -1.427740 4 8 0 -0.861640 0.273328 -1.259788 5 7 0 -2.120094 2.033936 0.719862 6 7 0 1.546554 -1.026234 0.237135 7 7 0 -1.816553 2.732715 -0.393796 8 7 0 -3.499016 3.732985 0.722358 9 7 0 8.638069 0.955703 -1.671397 10 6 0 -1.551098 -0.214866 -0.139026 11 6 0 -0.886724 -1.567967 0.262913 12 6 0 -1.421552 0.801591 1.018292 13 6 0 -3.028170 -0.455074 -0.473507 14 6 0 -0.802804 -2.519055 -0.932060 15 6 0 0.476093 -1.389259 0.874511 16 6 0 -3.962145 -0.883085 0.470041 17 6 0 -3.505826 -0.255420 -1.770190 18 6 0 2.646858 -0.972233 1.061827 19 6 0 -5.298109 -1.104223 0.181644 20 6 0 -4.838134 -0.464454 -2.111029 21 6 0 -3.125338 2.640824 1.368296 22 6 0 2.399014 -1.310568 2.369017 23 6 0 -5.713732 -0.885735 -1.123067 24 6 0 3.941205 -0.567678 0.495452 25 6 0 -2.673257 3.739746 -0.348558 26 6 0 5.121319 -0.598916 1.252624 27 6 0 4.005407 -0.137002 -0.837292 28 6 0 6.329458 -0.207889 0.701069 29 6 0 5.208890 0.255666 -1.400054 30 6 0 6.380261 0.223338 -0.632139 31 6 0 7.625028 0.627061 -1.205557 32 1 0 -1.531941 -2.012257 1.027368 33 1 0 -0.362455 1.029544 1.164169 34 1 0 -1.834803 0.404887 1.945661 35 1 0 -0.143714 -2.105458 -1.696711 36 1 0 -1.792612 -2.678749 -1.367349 37 1 0 -0.405888 -3.486462 -0.613703 38 1 0 -1.052405 1.228924 -1.322061 39 1 0 -2.797167 0.066031 -2.525144 40 1 0 -5.986651 -1.434902 0.949972 41 1 0 -5.197083 -0.306516 -3.121712 42 1 0 -3.540223 2.262360 2.292242 43 1 0 3.081813 -1.342838 3.205992 44 1 0 -2.693193 4.502177 -1.115167 45 1 0 5.103098 -0.938025 2.283141 46 1 0 3.093007 -0.114405 -1.422598 47 1 0 7.237089 -0.236660 1.294415 48 1 0 5.248627 0.588995 -2.431675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603973 4.267252 6.291342 0.000000 5 N 5.065632 3.600315 6.181113 2.932995 0.000000 6 N 2.560129 5.328565 8.708099 3.119141 4.800205 7 N 5.924178 4.724375 6.524998 2.776758 1.349319 8 N 7.146098 4.941303 6.337894 4.780573 2.188195 9 N 9.347200 12.836916 15.774153 9.533076 11.073337 10 C 3.855036 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663282 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915611 4.097600 6.379214 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249736 9.964283 4.387583 5.646046 19 C 6.528530 2.333015 2.342845 4.863911 4.498611 20 C 7.393883 4.108485 2.353237 4.132969 4.652271 21 C 5.946991 3.786422 6.064074 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129212 5.858990 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627164 11.121977 5.182228 6.599857 25 C 7.065181 5.348266 6.575775 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547429 7.723588 27 C 4.970653 8.055276 11.063222 4.902553 6.682774 28 C 6.075740 9.988517 13.527977 7.469165 8.741914 29 C 6.288124 9.417433 12.283774 6.072176 7.833919 30 C 6.762371 10.309694 13.468970 7.269221 8.795579 31 C 8.187134 11.699644 14.728090 8.494211 10.032644 32 H 2.769453 2.339242 6.064693 3.302164 4.100264 33 H 3.272995 3.889419 7.435485 2.587782 2.072561 34 H 3.395222 2.302453 6.348841 3.352500 2.058586 35 H 4.378016 4.953637 6.936588 2.522884 5.184639 36 H 4.785772 3.911477 5.444614 3.097263 5.164600 37 H 3.825244 4.606208 7.062937 3.842025 5.932258 38 H 5.199046 4.597064 6.386039 0.976439 2.440789 39 H 6.456633 4.490666 4.496179 2.321715 3.855014 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850909 3.408413 6.088299 4.873189 2.131038 43 H 2.446998 6.809605 11.099116 6.173006 6.681563 44 H 8.000527 6.350296 7.067633 4.610712 3.128576 45 H 4.433103 8.685798 12.660780 7.042572 7.965607 46 H 4.898828 7.437308 10.140936 3.976943 6.031743 47 H 6.776344 10.845250 14.520877 8.507259 9.645859 48 H 7.111679 9.897032 12.404837 6.229633 8.143592 6 7 8 9 10 6 N 0.000000 7 N 5.083135 0.000000 8 N 6.952940 2.253224 0.000000 9 N 7.606587 10.681253 12.678809 0.000000 10 C 3.224168 2.970455 4.485743 10.370030 0.000000 11 C 2.492986 4.448788 5.927500 10.041521 1.560074 12 C 3.572226 2.424718 3.605066 10.414133 1.545752 13 C 4.664690 3.411212 4.380824 11.812128 1.533402 14 C 3.019108 5.375733 7.006758 10.087152 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292293 4.646100 12.912486 2.575000 17 C 5.490906 3.698250 4.703213 12.204539 2.546233 18 C 1.376119 5.980596 7.747650 6.861637 4.431534 19 C 6.845332 5.212912 5.189189 14.208945 3.864438 20 C 6.825958 4.722364 5.238301 13.557956 3.841314 21 C 6.045942 2.196891 1.322757 12.266097 3.592383 22 C 2.313537 6.461600 7.933200 7.770891 4.805645 23 C 7.387939 5.367776 5.444550 14.479840 4.329657 24 C 2.451807 6.695905 8.596748 5.392259 5.540075 25 C 6.392527 1.322913 1.352326 11.723775 4.116078 26 C 3.740691 7.870485 9.662129 4.830556 6.826810 27 C 2.826851 6.505935 8.586365 4.832317 5.600749 28 C 4.874536 8.729455 10.589138 3.508878 7.925211 29 C 4.211455 7.516992 9.613740 3.510406 6.892679 30 C 5.067721 8.575637 10.571300 2.591161 7.958746 31 C 6.462399 9.707533 11.709312 1.162439 9.276186 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954646 2.728085 4.164349 9.436913 2.158644 34 H 4.049783 3.300329 3.916926 11.093582 2.193285 35 H 2.785945 5.282414 7.155232 9.300057 2.825146 36 H 4.056501 5.498392 6.956221 11.049923 2.763662 37 H 3.254024 6.380948 7.966988 10.131373 3.498595 38 H 3.777753 1.925353 4.054118 9.700617 1.932045 39 H 5.262237 3.551824 4.948273 11.501522 2.706502 40 H 7.577884 6.046855 5.739964 15.048888 4.727424 41 H 7.568123 5.301550 5.829054 13.968109 4.711478 42 H 6.396375 3.225999 2.151504 12.873562 4.000541 43 H 3.357286 7.318647 8.674084 7.742363 5.824545 44 H 7.097006 2.102349 2.148838 11.886310 4.950528 45 H 4.104014 8.277795 9.912151 5.632104 7.118158 46 H 2.444926 5.767869 7.928304 5.652853 4.819270 47 H 5.841529 9.676553 11.460772 3.490059 8.904351 48 H 4.841163 7.659325 9.816000 3.492966 7.220713 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438503 5.901750 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842505 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603647 6.108204 5.427311 22 C 3.911266 4.569726 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935945 5.559445 7.037312 5.324593 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141741 26 C 6.165645 6.695185 8.331531 6.599622 4.727128 27 C 5.214505 5.811715 7.050158 5.366754 4.117581 28 C 7.356295 7.822905 9.434296 7.673184 5.973910 29 C 6.576291 7.078784 8.319423 6.637661 5.502616 30 C 7.537835 7.995410 9.434192 7.694614 6.303147 31 C 8.912042 9.317542 10.733013 9.000067 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576368 34 H 2.760914 1.090029 2.831259 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743811 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911012 6.383691 5.610265 43 H 4.945876 5.446550 7.187401 5.796310 3.496818 44 H 6.481442 4.456799 5.009818 7.273568 6.979413 45 H 6.352647 6.870019 8.599411 6.907738 4.857677 46 H 4.559830 5.213275 6.203680 4.604380 3.708127 47 H 8.296549 8.725038 10.418676 8.649069 6.871381 48 H 7.039590 7.512573 8.569124 6.966250 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731627 4.287552 6.816624 4.489372 4.968110 22 C 6.652307 7.287901 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909682 7.790309 1.469619 9.260199 9.158668 25 C 4.868459 4.321523 7.245382 5.534889 5.046611 26 C 9.121541 9.147843 2.509727 10.486507 10.512990 27 C 8.108492 7.569871 2.479904 9.408993 8.940797 28 C 10.316315 10.141114 3.778347 11.673625 11.519064 29 C 9.428779 8.737533 3.759335 10.712053 10.097858 30 C 10.459652 9.962885 4.270504 11.781722 11.336338 31 C 11.804692 11.180049 5.699206 13.112176 12.543592 32 H 2.737066 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615737 5.466169 5.743749 34 H 2.891696 4.127453 4.771049 4.169371 5.121765 35 H 4.557348 3.838207 4.084241 5.576600 4.990203 36 H 3.362631 2.994980 5.340598 4.143310 3.838146 37 H 4.538616 4.624577 4.295114 5.499224 5.569499 38 H 4.017312 2.902305 4.920627 5.072544 4.221581 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659543 4.779514 7.089181 4.344959 5.339370 43 H 7.570610 8.327176 2.219003 8.912167 9.579553 44 H 5.755360 4.870745 7.951391 6.316568 5.500903 45 H 9.244943 9.539864 2.743336 10.612682 10.879388 46 H 7.344938 6.609486 2.665950 8.600242 7.968655 47 H 11.248124 11.171499 4.654609 12.614362 12.548305 48 H 9.768587 8.819923 4.627223 10.996820 10.146690 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034212 8.842611 0.000000 24 C 7.809762 2.537811 9.794824 0.000000 25 C 2.087964 7.656292 5.589223 7.938348 0.000000 26 C 8.860963 3.027165 11.096149 1.402481 9.063288 27 C 7.964200 3.773350 9.752125 1.402074 7.737738 28 C 9.897148 4.409801 12.199401 2.423938 9.886071 29 C 9.100115 4.955238 10.985590 2.424430 8.681745 30 C 10.010115 5.216333 12.154658 2.801100 9.716570 31 C 11.236118 6.621421 13.424526 4.229821 10.792494 32 H 4.930143 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814904 6.126656 4.638943 3.869540 34 H 2.645420 4.587725 5.111642 6.034175 4.133731 35 H 6.388391 4.860808 5.730784 4.884354 6.510185 36 H 6.128440 5.779452 4.318537 6.387747 6.558242 37 H 6.990520 4.636658 5.932659 5.352266 7.578215 38 H 3.678116 5.655561 5.122436 5.609570 3.143102 39 H 4.679331 7.269671 3.373134 7.411562 4.271892 40 H 4.997365 8.505794 2.161842 9.976022 6.280266 41 H 5.756658 9.426394 2.144062 9.831602 5.516549 42 H 1.081222 6.931540 5.128252 8.198130 3.147717 43 H 7.601015 1.080641 9.813833 2.947279 8.460988 44 H 3.133524 8.476916 6.176837 8.503691 1.081383 45 H 9.019549 2.730977 11.340582 2.164020 9.448760 46 H 7.351748 4.035936 8.845526 2.145650 7.018393 47 H 10.754780 5.070998 13.190500 3.407457 10.803986 48 H 9.421947 5.897057 11.138249 3.408125 8.776266 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387777 33 H 5.721144 4.944178 6.821100 6.181748 7.024309 34 H 7.062263 6.492036 8.281284 7.799339 8.611927 35 H 6.220034 4.672112 7.159056 5.857754 7.008485 36 H 7.680652 6.352831 8.737936 7.591632 8.703935 37 H 6.509310 5.543320 7.605429 6.793202 7.734001 38 H 6.934326 5.261390 7.787772 6.336965 7.532046 39 H 8.798642 7.011781 9.683943 8.086948 9.371947 40 H 11.143495 10.233284 12.379582 11.563770 12.577494 41 H 11.211144 9.483309 12.144321 10.562406 11.853844 42 H 9.180960 8.513957 10.297794 9.706021 10.541614 43 H 2.920385 4.319168 4.255578 5.319335 5.297538 44 H 9.627782 8.152941 10.338842 8.975351 10.043373 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341312 3.261743 0.000000 34 H 9.973362 2.603377 1.780094 0.000000 35 H 8.249925 3.058834 4.249791 4.735872 0.000000 36 H 9.982310 2.499366 4.712258 4.526215 1.776515 37 H 9.042510 2.476770 4.853558 4.871831 1.774490 38 H 8.699061 4.031752 2.587880 3.459652 3.476231 39 H 10.520371 4.305858 4.524070 4.585745 3.527389 40 H 13.934699 4.492635 6.144181 4.649092 6.449379 41 H 12.998068 5.792899 6.597535 6.122849 5.550077 42 H 11.814044 4.889320 3.590347 2.545345 6.820986 43 H 6.631973 5.145994 4.654054 5.368062 5.917948 44 H 11.022268 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837740 5.915716 7.074728 6.688136 46 H 4.597401 5.567255 4.465445 5.991506 3.809960 47 H 2.673269 8.950975 7.705408 9.117836 8.180190 48 H 2.674341 8.044104 6.678954 8.328862 6.072693 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143793 4.689566 2.417421 0.000000 40 H 4.950465 6.148081 6.050198 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392285 7.163625 4.507817 5.346326 4.632110 43 H 6.816166 5.599040 6.648983 8.330260 9.345328 44 H 7.241570 8.324757 3.667312 4.655989 7.096519 45 H 7.994186 6.725709 7.455425 9.302791 11.180642 46 H 5.517987 4.926190 4.358794 5.995191 9.476972 47 H 9.725445 8.521574 8.815305 10.740901 13.282385 48 H 7.835176 7.203327 6.429911 8.063314 11.906434 41 42 43 44 45 41 H 0.000000 42 H 6.217331 0.000000 43 H 10.471577 7.594982 0.000000 44 H 5.780936 4.164694 9.283712 0.000000 45 H 11.649248 9.216808 2.258565 10.095863 0.000000 46 H 8.464602 7.965475 4.788843 7.408606 4.295500 47 H 13.195291 11.108160 4.705749 11.263799 2.454264 48 H 10.506710 10.117284 6.341163 8.950904 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321049756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000518 -0.000002313 -0.000001586 2 9 0.000000341 -0.000001755 -0.000000281 3 9 -0.000000205 0.000000980 0.000000237 4 8 -0.000000218 0.000001058 0.000000487 5 7 -0.000000135 -0.000000698 0.000002442 6 7 0.000000020 -0.000000194 -0.000001145 7 7 -0.000000073 0.000000224 0.000002802 8 7 -0.000000032 -0.000000981 0.000004168 9 7 -0.000000343 0.000001841 -0.000000471 10 6 -0.000000077 0.000000007 0.000000160 11 6 0.000000093 -0.000000306 -0.000001223 12 6 0.000000157 -0.000001032 0.000001028 13 6 -0.000000081 0.000000277 0.000000184 14 6 -0.000000056 0.000000805 -0.000002068 15 6 0.000000213 -0.000000769 -0.000001262 16 6 0.000000101 -0.000000572 -0.000000229 17 6 -0.000000216 0.000001436 0.000000520 18 6 0.000000210 -0.000000862 -0.000001240 19 6 0.000000090 -0.000000403 -0.000000058 20 6 -0.000000345 0.000001695 0.000000441 21 6 0.000000130 -0.000001371 0.000002949 22 6 0.000000413 -0.000002081 -0.000001433 23 6 -0.000000136 0.000000742 0.000000318 24 6 0.000000147 -0.000000302 -0.000001055 25 6 -0.000000247 0.000000281 0.000003858 26 6 0.000000281 -0.000000921 -0.000001291 27 6 -0.000000134 0.000000914 -0.000000762 28 6 0.000000109 -0.000000356 -0.000001227 29 6 -0.000000137 0.000001466 -0.000000527 30 6 -0.000000081 0.000000827 -0.000000781 31 6 -0.000000288 0.000001381 -0.000000584 32 1 0.000000276 -0.000001013 -0.000001494 33 1 0.000000156 -0.000001078 0.000001076 34 1 0.000000317 -0.000001836 0.000000728 35 1 -0.000000199 0.000001504 -0.000001797 36 1 -0.000000098 0.000001146 -0.000002044 37 1 0.000000045 0.000000524 -0.000003016 38 1 -0.000000272 0.000001173 0.000001352 39 1 -0.000000425 0.000002160 0.000000589 40 1 0.000000227 -0.000001127 -0.000000243 41 1 -0.000000512 0.000002599 0.000000639 42 1 0.000000328 -0.000002208 0.000002622 43 1 0.000000594 -0.000002793 -0.000001640 44 1 -0.000000370 0.000000898 0.000004582 45 1 0.000000405 -0.000001859 -0.000001605 46 1 -0.000000255 0.000001386 -0.000000547 47 1 0.000000204 -0.000000879 -0.000001322 48 1 -0.000000440 0.000002384 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004582 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000032 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= 6.14D-11 DEPred=-3.30D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.67780506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65999 0.34001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 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-3.14013 D97 3.14079 0.00000 0.00000 -0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 -0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 -0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 -0.00000 0.00000 3.13818 D101 -3.13667 -0.00000 -0.00000 -0.00000 -0.00000 -3.13667 D102 0.01225 -0.00000 -0.00000 -0.00000 -0.00000 0.01224 D103 0.00435 0.00000 -0.00000 0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 -0.00000 -0.00000 -0.00000 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14009 -0.00000 0.00000 -0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 -0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00162 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.985963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709268 2.571365 2 9 0 -3.564334 -1.101382 1.742721 3 9 0 -7.000655 -1.092418 -1.427745 4 8 0 -0.861640 0.273335 -1.259785 5 7 0 -2.120099 2.033936 0.719868 6 7 0 1.546555 -1.026233 0.237134 7 7 0 -1.816558 2.732718 -0.393787 8 7 0 -3.499025 3.732980 0.722366 9 7 0 8.638074 0.955689 -1.671401 10 6 0 -1.551098 -0.214863 -0.139024 11 6 0 -0.886723 -1.567965 0.262911 12 6 0 -1.421555 0.801591 1.018296 13 6 0 -3.028170 -0.455072 -0.473508 14 6 0 -0.802801 -2.519049 -0.932064 15 6 0 0.476094 -1.389256 0.874510 16 6 0 -3.962144 -0.883086 0.470039 17 6 0 -3.505825 -0.255416 -1.770190 18 6 0 2.646859 -0.972231 1.061827 19 6 0 -5.298108 -1.104226 0.181640 20 6 0 -4.838132 -0.464450 -2.111030 21 6 0 -3.125346 2.640820 1.368303 22 6 0 2.399014 -1.310563 2.369016 23 6 0 -5.713731 -0.885735 -1.123070 24 6 0 3.941207 -0.567678 0.495451 25 6 0 -2.673265 3.739746 -0.348548 26 6 0 5.121318 -0.598900 1.252628 27 6 0 4.005413 -0.137021 -0.837299 28 6 0 6.329457 -0.207876 0.701073 29 6 0 5.208896 0.255642 -1.400062 30 6 0 6.380264 0.223331 -0.632142 31 6 0 7.625033 0.627050 -1.205560 32 1 0 -1.531940 -2.012257 1.027365 33 1 0 -0.362458 1.029546 1.164174 34 1 0 -1.834806 0.404884 1.945664 35 1 0 -0.143713 -2.105450 -1.696714 36 1 0 -1.792609 -2.678744 -1.367353 37 1 0 -0.405884 -3.486457 -0.613709 38 1 0 -1.052406 1.228931 -1.322056 39 1 0 -2.797166 0.066038 -2.525143 40 1 0 -5.986651 -1.434908 0.949967 41 1 0 -5.197081 -0.306510 -3.121713 42 1 0 -3.540231 2.262352 2.292247 43 1 0 3.081813 -1.342833 3.205992 44 1 0 -2.693202 4.502180 -1.115155 45 1 0 5.103094 -0.937992 2.283151 46 1 0 3.093015 -0.114436 -1.422609 47 1 0 7.237086 -0.236635 1.294423 48 1 0 5.248636 0.588957 -2.431688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603971 4.267252 6.291342 0.000000 5 N 5.065628 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328567 8.708100 3.119142 4.800210 7 N 5.924174 4.724374 6.524997 2.776758 1.349319 8 N 7.146093 4.941300 6.337890 4.780572 2.188195 9 N 9.347200 12.836920 15.774154 9.533080 11.073350 10 C 3.855033 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663278 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915614 4.097599 6.379213 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299113 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249029 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646049 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946986 3.786420 6.064072 4.199547 1.341379 22 C 1.711330 5.999793 10.139859 5.129210 5.858988 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627166 11.121977 5.182229 6.599863 25 C 7.065176 5.348265 6.575772 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547428 7.723586 27 C 4.970653 8.055281 11.063224 4.902560 6.682793 28 C 6.075740 9.988518 13.527977 7.469164 8.741915 29 C 6.288124 9.417439 12.283776 6.072183 7.833939 30 C 6.762371 10.309698 13.468971 7.269224 8.795590 31 C 8.187135 11.699648 14.728091 8.494214 10.032656 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272990 3.889419 7.435484 2.587782 2.072561 34 H 3.395218 2.302453 6.348842 3.352500 2.058586 35 H 4.378019 4.953636 6.936586 2.522884 5.184639 36 H 4.785773 3.911475 5.444613 3.097264 5.164600 37 H 3.825248 4.606207 7.062937 3.842025 5.932258 38 H 5.199043 4.597064 6.386038 0.976439 2.440789 39 H 6.456632 4.490666 4.496179 2.321715 3.855014 40 H 6.931661 2.570471 2.607492 5.836679 5.199619 41 H 8.349398 5.192342 2.596162 4.753845 5.450069 42 H 5.850904 3.408411 6.088296 4.873188 2.131038 43 H 2.446998 6.809605 11.099116 6.173004 6.681562 44 H 8.000522 6.350294 7.067630 4.610712 3.128576 45 H 4.433103 8.685796 12.660779 7.042568 7.965596 46 H 4.898829 7.437316 10.140939 3.976956 6.031771 47 H 6.776344 10.845249 14.520876 8.507257 9.645855 48 H 7.111679 9.897039 12.404840 6.229643 8.143619 6 7 8 9 10 6 N 0.000000 7 N 5.083139 0.000000 8 N 6.952945 2.253224 0.000000 9 N 7.606587 10.681267 12.678827 0.000000 10 C 3.224170 2.970456 4.485742 10.370034 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572230 2.424718 3.605066 10.414142 1.545752 13 C 4.664691 3.411212 4.380822 11.812131 1.533402 14 C 3.019106 5.375733 7.006757 10.087148 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646097 12.912489 2.575000 17 C 5.490907 3.698250 4.703210 12.204541 2.546233 18 C 1.376119 5.980598 7.747654 6.861637 4.431534 19 C 6.845333 5.212911 5.189186 14.208947 3.864437 20 C 6.825959 4.722363 5.238298 13.557957 3.841314 21 C 6.045947 2.196891 1.322757 12.266112 3.592383 22 C 2.313537 6.461599 7.933199 7.770891 4.805644 23 C 7.387939 5.367775 5.444546 14.479841 4.329657 24 C 2.451807 6.695911 8.596756 5.392259 5.540077 25 C 6.392532 1.322913 1.352326 11.723792 4.116077 26 C 3.740692 7.870483 9.662126 4.830555 6.826809 27 C 2.826851 6.505956 8.586388 4.832317 5.600756 28 C 4.874536 8.729455 10.589140 3.508878 7.925211 29 C 4.211455 7.517014 9.613765 3.510406 6.892685 30 C 5.067721 8.575648 10.571315 2.591161 7.958749 31 C 6.462399 9.707546 11.709328 1.162439 9.276190 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954651 2.728084 4.164349 9.436923 2.158644 34 H 4.049786 3.300329 3.916926 11.093590 2.193285 35 H 2.785944 5.282414 7.155231 9.300053 2.825146 36 H 4.056500 5.498393 6.956220 11.049919 2.763662 37 H 3.254021 6.380948 7.966987 10.131364 3.498595 38 H 3.777755 1.925354 4.054118 9.700624 1.932045 39 H 5.262237 3.551823 4.948271 11.501524 2.706502 40 H 7.577885 6.046854 5.739961 15.048890 4.727424 41 H 7.568123 5.301549 5.829050 13.968109 4.711478 42 H 6.396379 3.225999 2.151504 12.873577 4.000540 43 H 3.357286 7.318645 8.674082 7.742364 5.824544 44 H 7.097011 2.102349 2.148838 11.886329 4.950528 45 H 4.104015 8.277783 9.912138 5.632104 7.118154 46 H 2.444925 5.767900 7.928337 5.652853 4.819280 47 H 5.841530 9.676549 11.460767 3.490059 8.904349 48 H 4.841162 7.659356 9.816034 3.492966 7.220722 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438506 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822604 20 C 4.739934 4.802973 2.440806 4.679234 6.165202 21 C 4.893587 2.531437 3.603645 6.108203 5.427311 22 C 3.911266 4.569725 6.185962 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935945 5.559450 7.037314 5.324591 3.581296 25 C 5.633597 3.473874 4.211660 6.558326 6.141742 26 C 6.165646 6.695183 8.331530 6.599625 4.727128 27 C 5.214504 5.811730 7.050162 5.366746 4.117581 28 C 7.356296 7.822905 9.434296 7.673185 5.973910 29 C 6.576290 7.078799 8.319428 6.637653 5.502616 30 C 7.537835 7.995418 9.434195 7.694611 6.303147 31 C 8.912041 9.317550 10.733015 9.000063 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620471 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082384 2.871508 3.911010 6.383690 5.610265 43 H 4.945876 5.446548 7.187401 5.796311 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352648 6.870011 8.599409 6.907746 4.857678 46 H 4.559829 5.213297 6.203687 4.604366 3.708126 47 H 8.296550 8.725034 10.418675 8.649073 6.871381 48 H 7.039589 7.512593 8.569130 6.966238 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731625 4.287550 6.816628 4.489369 4.968108 22 C 6.652307 7.287900 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790310 1.469619 9.260200 9.158668 25 C 4.868458 4.321521 7.245385 5.534887 5.046609 26 C 9.121541 9.147842 2.509727 10.486506 10.512989 27 C 8.108496 7.569874 2.479904 9.408997 8.940799 28 C 10.316315 10.141113 3.778348 11.673626 11.519063 29 C 9.428784 8.737536 3.759335 10.712057 10.097861 30 C 10.459655 9.962887 4.270505 11.781724 11.336339 31 C 11.804695 11.180051 5.699206 13.112178 12.543593 32 H 2.737067 3.848251 4.306414 3.965324 4.814161 33 H 4.134940 4.488026 3.615740 5.466169 5.743749 34 H 2.891696 4.127453 4.771052 4.169371 5.121765 35 H 4.557346 3.838205 4.084241 5.576598 4.990201 36 H 3.362629 2.994980 5.340598 4.143309 3.838146 37 H 4.538616 4.624577 4.295113 5.499223 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659540 4.779512 7.089185 4.344956 5.339368 43 H 7.570610 8.327175 2.219003 8.912167 9.579552 44 H 5.755358 4.870743 7.951395 6.316566 5.500901 45 H 9.244941 9.539862 2.743336 10.612680 10.879386 46 H 7.344945 6.609491 2.665950 8.600247 7.968659 47 H 11.248123 11.171497 4.654609 12.614361 12.548303 48 H 9.768593 8.819928 4.627223 10.996825 10.146694 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034209 8.842611 0.000000 24 C 7.809770 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589221 7.938355 0.000000 26 C 8.860961 3.027165 11.096148 1.402481 9.063285 27 C 7.964220 3.773351 9.752127 1.402074 7.737761 28 C 9.897150 4.409801 12.199400 2.423938 9.886073 29 C 9.100137 4.955238 10.985592 2.424430 8.681769 30 C 10.010128 5.216334 12.154660 2.801100 9.716583 31 C 11.236133 6.621421 13.424527 4.229821 10.792510 32 H 4.930142 4.212457 4.835370 5.685515 6.023396 33 H 3.204905 3.814903 6.126655 4.638949 3.869540 34 H 2.645420 4.587724 5.111642 6.034179 4.133730 35 H 6.388391 4.860809 5.730783 4.884353 6.510184 36 H 6.128438 5.779453 4.318536 6.387745 6.558242 37 H 6.990519 4.636660 5.932659 5.352262 7.578214 38 H 3.678116 5.655559 5.122436 5.609573 3.143103 39 H 4.679329 7.269670 3.373134 7.411562 4.271890 40 H 4.997362 8.505794 2.161842 9.976023 6.280264 41 H 5.756656 9.426394 2.144062 9.831603 5.516547 42 H 1.081221 6.931539 5.128249 8.198137 3.147717 43 H 7.601013 1.080641 9.813832 2.947279 8.460986 44 H 3.133524 8.476915 6.176834 8.503699 1.081383 45 H 9.019537 2.730976 11.340581 2.164020 9.448747 46 H 7.351778 4.035936 8.845530 2.145650 7.018426 47 H 10.754776 5.070998 13.190499 3.407457 10.803982 48 H 9.421977 5.897057 11.138253 3.408125 8.776301 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387776 33 H 5.721142 4.944196 6.821101 6.181765 7.024318 34 H 7.062262 6.492049 8.281284 7.799351 8.611934 35 H 6.220038 4.672104 7.159057 5.857746 7.008481 36 H 7.680654 6.352824 8.737937 7.591625 8.703932 37 H 6.509314 5.543307 7.605430 6.793188 7.733994 38 H 6.934323 5.261402 7.787771 6.336977 7.532052 39 H 8.798641 7.011785 9.683943 8.086951 9.371948 40 H 11.143495 10.233287 12.379583 11.563774 12.577496 41 H 11.211143 9.483310 12.144320 10.562408 11.853844 42 H 9.180958 8.513976 10.297796 9.706041 10.541626 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627779 8.152964 10.338844 8.975377 10.043388 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341322 3.261744 0.000000 34 H 9.973370 2.603377 1.780094 0.000000 35 H 8.249921 3.058834 4.249792 4.735872 0.000000 36 H 9.982306 2.499366 4.712258 4.526215 1.776515 37 H 9.042502 2.476770 4.853559 4.871831 1.774490 38 H 8.699068 4.031753 2.587879 3.459652 3.476231 39 H 10.520373 4.305859 4.524070 4.585746 3.527388 40 H 13.934701 4.492635 6.144181 4.649093 6.449377 41 H 12.998068 5.792900 6.597534 6.122850 5.550075 42 H 11.814058 4.889319 3.590348 2.545345 6.820984 43 H 6.631974 5.145994 4.654053 5.368061 5.917950 44 H 11.022285 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837742 5.915706 7.074720 6.688144 46 H 4.597401 5.567253 4.465472 5.991525 3.809945 47 H 2.673269 8.950976 7.705404 9.117833 8.180194 48 H 2.674341 8.044102 6.678976 8.328880 6.072680 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950463 6.148080 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392283 7.163624 4.507817 5.346324 4.632107 43 H 6.816167 5.599042 6.648981 8.330259 9.345328 44 H 7.241570 8.324757 3.667312 4.655988 7.096516 45 H 7.994193 6.725720 7.455418 9.302788 11.180641 46 H 5.517976 4.926169 4.358815 5.995196 9.476977 47 H 9.725449 8.521579 8.815301 10.740899 13.282384 48 H 7.835166 7.203308 6.429929 8.063319 11.906439 41 42 43 44 45 41 H 0.000000 42 H 6.217328 0.000000 43 H 10.471576 7.594982 0.000000 44 H 5.780933 4.164694 9.283710 0.000000 45 H 11.649246 9.216797 2.258563 10.095849 0.000000 46 H 8.464605 7.965502 4.788844 7.408642 4.295500 47 H 13.195290 11.108157 4.705749 11.263794 2.454264 48 H 10.506713 10.117311 6.341164 8.950942 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319990928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2455 935. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2417 884. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000484 -0.000002313 -0.000001626 2 9 0.000000322 -0.000001744 -0.000000348 3 9 -0.000000190 0.000000982 0.000000252 4 8 -0.000000214 0.000001070 0.000000454 5 7 0.000000069 -0.000000812 0.000002251 6 7 0.000000094 -0.000000148 -0.000001114 7 7 -0.000000183 0.000000291 0.000002876 8 7 -0.000000017 -0.000000764 0.000004009 9 7 -0.000000314 0.000001860 -0.000000479 10 6 0.000000015 0.000000052 0.000000146 11 6 0.000000116 -0.000000287 -0.000001173 12 6 0.000000141 -0.000000990 0.000001057 13 6 -0.000000065 0.000000290 0.000000132 14 6 -0.000000041 0.000000782 -0.000002080 15 6 0.000000178 -0.000000807 -0.000001224 16 6 0.000000105 -0.000000625 -0.000000003 17 6 -0.000000292 0.000001441 0.000000414 18 6 0.000000215 -0.000000888 -0.000001240 19 6 0.000000096 -0.000000405 -0.000000014 20 6 -0.000000331 0.000001693 0.000000461 21 6 0.000000115 -0.000001391 0.000002987 22 6 0.000000460 -0.000002055 -0.000001495 23 6 -0.000000160 0.000000770 0.000000175 24 6 0.000000102 -0.000000295 -0.000001092 25 6 -0.000000261 0.000000176 0.000003922 26 6 0.000000226 -0.000000948 -0.000001294 27 6 -0.000000144 0.000000913 -0.000000712 28 6 0.000000122 -0.000000409 -0.000001086 29 6 -0.000000305 0.000001467 -0.000000572 30 6 -0.000000129 0.000000821 -0.000000770 31 6 -0.000000160 0.000001414 -0.000000649 32 1 0.000000255 -0.000001004 -0.000001495 33 1 0.000000142 -0.000001088 0.000001078 34 1 0.000000303 -0.000001862 0.000000744 35 1 -0.000000193 0.000001515 -0.000001805 36 1 -0.000000114 0.000001150 -0.000002049 37 1 0.000000039 0.000000524 -0.000003009 38 1 -0.000000277 0.000001130 0.000001379 39 1 -0.000000416 0.000002150 0.000000608 40 1 0.000000208 -0.000001131 -0.000000228 41 1 -0.000000505 0.000002592 0.000000663 42 1 0.000000274 -0.000002248 0.000002732 43 1 0.000000587 -0.000002791 -0.000001648 44 1 -0.000000369 0.000000873 0.000004608 45 1 0.000000418 -0.000001877 -0.000001620 46 1 -0.000000221 0.000001405 -0.000000530 47 1 0.000000237 -0.000000890 -0.000001328 48 1 -0.000000425 0.000002414 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004608 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000012 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= -1.46D-11 DEPred=-5.99D-12 R= 2.43D+00 Trust test= 2.43D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.80863530D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 -0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 -0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 -0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 0.00000 0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 0.00000 -0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13333 0.00000 0.00000 -0.00000 -0.00000 3.13333 D5 -2.80375 -0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 -0.00000 -0.00000 -0.72375 D7 1.39851 0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10329 -0.00000 0.00000 0.00000 0.00000 3.10329 D9 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 -0.00000 0.00000 0.00000 0.00000 -0.98961 D11 1.09528 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0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.239054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709276 2.571365 2 9 0 -3.564333 -1.101376 1.742724 3 9 0 -7.000657 -1.092417 -1.427738 4 8 0 -0.861640 0.273326 -1.259789 5 7 0 -2.120093 2.033936 0.719860 6 7 0 1.546553 -1.026234 0.237135 7 7 0 -1.816552 2.732714 -0.393798 8 7 0 -3.499012 3.732987 0.722357 9 7 0 8.638068 0.955708 -1.671395 10 6 0 -1.551098 -0.214867 -0.139026 11 6 0 -0.886725 -1.567968 0.262913 12 6 0 -1.421551 0.801590 1.018291 13 6 0 -3.028170 -0.455075 -0.473507 14 6 0 -0.802805 -2.519057 -0.932059 15 6 0 0.476093 -1.389260 0.874512 16 6 0 -3.962145 -0.883084 0.470041 17 6 0 -3.505826 -0.255421 -1.770190 18 6 0 2.646858 -0.972234 1.061828 19 6 0 -5.298109 -1.104222 0.181644 20 6 0 -4.838134 -0.464455 -2.111028 21 6 0 -3.125335 2.640826 1.368296 22 6 0 2.399014 -1.310570 2.369017 23 6 0 -5.713732 -0.885734 -1.123066 24 6 0 3.941205 -0.567678 0.495453 25 6 0 -2.673254 3.739746 -0.348560 26 6 0 5.121319 -0.598919 1.252623 27 6 0 4.005406 -0.136997 -0.837290 28 6 0 6.329458 -0.207891 0.701069 29 6 0 5.208888 0.255672 -1.400052 30 6 0 6.380260 0.223341 -0.632138 31 6 0 7.625027 0.627065 -1.205556 32 1 0 -1.531942 -2.012257 1.027369 33 1 0 -0.362454 1.029544 1.164168 34 1 0 -1.834803 0.404887 1.945660 35 1 0 -0.143715 -2.105461 -1.696709 36 1 0 -1.792613 -2.678750 -1.367348 37 1 0 -0.405890 -3.486464 -0.613700 38 1 0 -1.052405 1.228922 -1.322063 39 1 0 -2.797167 0.066029 -2.525144 40 1 0 -5.986652 -1.434900 0.949973 41 1 0 -5.197084 -0.306518 -3.121711 42 1 0 -3.540219 2.262363 2.292242 43 1 0 3.081813 -1.342840 3.205991 44 1 0 -2.693190 4.502177 -1.115170 45 1 0 5.103098 -0.938032 2.283139 46 1 0 3.093005 -0.114397 -1.422595 47 1 0 7.237090 -0.236665 1.294413 48 1 0 5.248624 0.589005 -2.431672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603974 4.267253 6.291343 0.000000 5 N 5.065634 3.600315 6.181114 2.932995 0.000000 6 N 2.560129 5.328564 8.708099 3.119140 4.800204 7 N 5.924180 4.724374 6.524998 2.776758 1.349319 8 N 7.146099 4.941304 6.337898 4.780574 2.188195 9 N 9.347200 12.836915 15.774153 9.533074 11.073332 10 C 3.855037 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663283 2.955943 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905840 14 C 3.915610 4.097599 6.379214 2.812165 5.019345 15 C 1.747907 4.142669 7.828810 3.018106 4.299112 16 C 5.222583 1.351158 3.588586 3.733996 3.458984 17 C 6.249031 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249735 9.964283 4.387583 5.646045 19 C 6.528530 2.333015 2.342845 4.863911 4.498611 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946992 3.786423 6.064077 4.199548 1.341379 22 C 1.711330 5.999792 10.139859 5.129213 5.858990 23 C 7.487971 3.588757 1.338551 4.990482 4.983483 24 C 3.976784 7.627163 11.121976 5.182227 6.599855 25 C 7.065182 5.348267 6.575776 4.016012 2.087414 26 C 4.701655 8.713967 12.424580 6.547429 7.723588 27 C 4.970653 8.055274 11.063222 4.902551 6.682769 28 C 6.075740 9.988516 13.527977 7.469165 8.741913 29 C 6.288124 9.417432 12.283773 6.072173 7.833913 30 C 6.762371 10.309693 13.468969 7.269220 8.795575 31 C 8.187134 11.699643 14.728089 8.494209 10.032640 32 H 2.769452 2.339241 6.064693 3.302164 4.100263 33 H 3.272996 3.889418 7.435485 2.587783 2.072561 34 H 3.395223 2.302452 6.348841 3.352500 2.058586 35 H 4.378015 4.953637 6.936589 2.522884 5.184640 36 H 4.785771 3.911477 5.444615 3.097262 5.164600 37 H 3.825243 4.606207 7.062936 3.842026 5.932258 38 H 5.199048 4.597064 6.386038 0.976439 2.440789 39 H 6.456634 4.490666 4.496179 2.321715 3.855015 40 H 6.931662 2.570471 2.607492 5.836680 5.199621 41 H 8.349399 5.192342 2.596162 4.753846 5.450070 42 H 5.850910 3.408415 6.088303 4.873190 2.131038 43 H 2.446998 6.809605 11.099116 6.173007 6.681564 44 H 8.000528 6.350296 7.067634 4.610712 3.128576 45 H 4.433103 8.685799 12.660780 7.042573 7.965609 46 H 4.898828 7.437306 10.140935 3.976940 6.031736 47 H 6.776344 10.845250 14.520877 8.507260 9.645859 48 H 7.111679 9.897029 12.404836 6.229630 8.143584 6 7 8 9 10 6 N 0.000000 7 N 5.083133 0.000000 8 N 6.952938 2.253224 0.000000 9 N 7.606587 10.681249 12.678802 0.000000 10 C 3.224167 2.970455 4.485744 10.370028 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572225 2.424718 3.605066 10.414129 1.545752 13 C 4.664690 3.411212 4.380826 11.812127 1.533402 14 C 3.019109 5.375733 7.006759 10.087154 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515477 4.292293 4.646102 12.912484 2.575000 17 C 5.490906 3.698250 4.703216 12.204538 2.546234 18 C 1.376119 5.980595 7.747648 6.861637 4.431533 19 C 6.845331 5.212912 5.189192 14.208944 3.864438 20 C 6.825958 4.722364 5.238305 13.557955 3.841315 21 C 6.045940 2.196891 1.322757 12.266091 3.592384 22 C 2.313537 6.461601 7.933200 7.770890 4.805645 23 C 7.387938 5.367776 5.444553 14.479839 4.329657 24 C 2.451807 6.695903 8.596745 5.392259 5.540074 25 C 6.392525 1.322913 1.352326 11.723769 4.116078 26 C 3.740691 7.870486 9.662127 4.830555 6.826810 27 C 2.826851 6.505929 8.586359 4.832317 5.600747 28 C 4.874536 8.729454 10.589135 3.508878 7.925210 29 C 4.211456 7.516986 9.613732 3.510406 6.892677 30 C 5.067721 8.575633 10.571295 2.591161 7.958744 31 C 6.462399 9.707529 11.709305 1.162439 9.276184 32 H 3.327738 4.961398 6.080314 10.932577 2.142768 33 H 2.954644 2.728085 4.164348 9.436909 2.158644 34 H 4.049781 3.300329 3.916926 11.093579 2.193285 35 H 2.785945 5.282414 7.155234 9.300059 2.825147 36 H 4.056501 5.498392 6.956222 11.049924 2.763662 37 H 3.254026 6.380948 7.966989 10.131376 3.498595 38 H 3.777752 1.925353 4.054119 9.700615 1.932044 39 H 5.262236 3.551824 4.948276 11.501522 2.706502 40 H 7.577883 6.046855 5.739967 15.048887 4.727424 41 H 7.568123 5.301550 5.829057 13.968108 4.711478 42 H 6.396373 3.225999 2.151504 12.873556 4.000542 43 H 3.357286 7.318648 8.674083 7.742363 5.824546 44 H 7.097005 2.102349 2.148838 11.886304 4.950528 45 H 4.104013 8.277797 9.912152 5.632104 7.118158 46 H 2.444927 5.767860 7.928295 5.652853 4.819267 47 H 5.841529 9.676554 11.460770 3.490059 8.904351 48 H 4.841163 7.659317 9.815990 3.492967 7.220710 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438502 5.901750 4.274157 2.218382 19 C 4.436437 4.399977 2.450150 4.842505 5.822604 20 C 4.739935 4.802973 2.440806 4.679235 6.165203 21 C 4.893588 2.531437 3.603648 6.108205 5.427310 22 C 3.911266 4.569726 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935946 5.559443 7.037312 5.324593 3.581296 25 C 5.633597 3.473874 4.211662 6.558328 6.141741 26 C 6.165645 6.695185 8.331531 6.599622 4.727128 27 C 5.214505 5.811711 7.050156 5.366757 4.117581 28 C 7.356295 7.822904 9.434296 7.673185 5.973910 29 C 6.576291 7.078780 8.319421 6.637664 5.502616 30 C 7.537836 7.995407 9.434191 7.694616 6.303147 31 C 8.912042 9.317539 10.733011 9.000068 7.713592 32 H 1.094573 2.816026 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576368 34 H 2.760914 1.090029 2.831259 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623712 5.711582 3.426258 5.385128 7.023323 42 H 5.082386 2.871508 3.911014 6.383692 5.610264 43 H 4.945876 5.446550 7.187402 5.796310 3.496818 44 H 6.481442 4.456799 5.009819 7.273569 6.979413 45 H 6.352646 6.870020 8.599412 6.907737 4.857676 46 H 4.559831 5.213269 6.203678 4.604383 3.708127 47 H 8.296549 8.725038 10.418676 8.649069 6.871381 48 H 7.039590 7.512568 8.569121 6.966253 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731629 4.287554 6.816622 4.489374 4.968113 22 C 6.652307 7.287901 1.372822 8.004553 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909681 7.790309 1.469619 9.260198 9.158668 25 C 4.868460 4.321524 7.245381 5.534890 5.046613 26 C 9.121541 9.147843 2.509727 10.486506 10.512990 27 C 8.108491 7.569870 2.479904 9.408992 8.940796 28 C 10.316314 10.141114 3.778347 11.673625 11.519064 29 C 9.428777 8.737531 3.759335 10.712052 10.097857 30 C 10.459651 9.962885 4.270504 11.781721 11.336337 31 C 11.804691 11.180049 5.699206 13.112175 12.543591 32 H 2.737066 3.848250 4.306414 3.965323 4.814160 33 H 4.134940 4.488026 3.615736 5.466169 5.743749 34 H 2.891695 4.127453 4.771049 4.169370 5.121765 35 H 4.557348 3.838208 4.084241 5.576601 4.990204 36 H 3.362631 2.994980 5.340598 4.143310 3.838146 37 H 4.538615 4.624577 4.295116 5.499223 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659545 4.779516 7.089179 4.344962 5.339373 43 H 7.570611 8.327176 2.219003 8.912167 9.579553 44 H 5.755361 4.870746 7.951390 6.316569 5.500905 45 H 9.244943 9.539865 2.743335 10.612682 10.879388 46 H 7.344936 6.609484 2.665950 8.600240 7.968654 47 H 11.248124 11.171499 4.654609 12.614362 12.548305 48 H 9.768585 8.819922 4.627223 10.996819 10.146689 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034214 8.842611 0.000000 24 C 7.809759 2.537811 9.794824 0.000000 25 C 2.087964 7.656293 5.589225 7.938345 0.000000 26 C 8.860962 3.027165 11.096149 1.402481 9.063287 27 C 7.964193 3.773350 9.752124 1.402074 7.737731 28 C 9.897145 4.409801 12.199400 2.423938 9.886070 29 C 9.100109 4.955238 10.985589 2.424430 8.681737 30 C 10.010110 5.216333 12.154658 2.801100 9.716565 31 C 11.236113 6.621421 13.424525 4.229821 10.792489 32 H 4.930143 4.212457 4.835369 5.685515 6.023397 33 H 3.204904 3.814905 6.126656 4.638941 3.869540 34 H 2.645420 4.587726 5.111641 6.034173 4.133730 35 H 6.388393 4.860807 5.730785 4.884354 6.510186 36 H 6.128441 5.779452 4.318537 6.387747 6.558243 37 H 6.990520 4.636658 5.932658 5.352268 7.578215 38 H 3.678117 5.655562 5.122436 5.609569 3.143103 39 H 4.679332 7.269672 3.373134 7.411561 4.271893 40 H 4.997367 8.505794 2.161842 9.976021 6.280267 41 H 5.756661 9.426395 2.144062 9.831602 5.516551 42 H 1.081222 6.931539 5.128256 8.198127 3.147717 43 H 7.601014 1.080641 9.813833 2.947278 8.460988 44 H 3.133524 8.476917 6.176838 8.503689 1.081383 45 H 9.019550 2.730977 11.340582 2.164020 9.448762 46 H 7.351740 4.035935 8.845524 2.145650 7.018384 47 H 10.754778 5.070999 13.190500 3.407457 10.803986 48 H 9.421938 5.897057 11.138248 3.408125 8.776257 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387777 33 H 5.721144 4.944173 6.821099 6.181743 7.024305 34 H 7.062263 6.492032 8.281283 7.799335 8.611925 35 H 6.220033 4.672114 7.159055 5.857756 7.008485 36 H 7.680651 6.352833 8.737936 7.591634 8.703936 37 H 6.509311 5.543325 7.605431 6.793207 7.734004 38 H 6.934326 5.261386 7.787771 6.336961 7.532044 39 H 8.798642 7.011780 9.683943 8.086947 9.371946 40 H 11.143495 10.233282 12.379582 11.563769 12.577493 41 H 11.211144 9.483308 12.144321 10.562406 11.853844 42 H 9.180958 8.513950 10.297791 9.706014 10.541608 43 H 2.920385 4.319167 4.255578 5.319334 5.297538 44 H 9.627782 8.152934 10.338841 8.975343 10.043368 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341309 3.261743 0.000000 34 H 9.973359 2.603376 1.780094 0.000000 35 H 8.249926 3.058834 4.249791 4.735872 0.000000 36 H 9.982311 2.499366 4.712257 4.526214 1.776515 37 H 9.042513 2.476770 4.853558 4.871830 1.774490 38 H 8.699059 4.031752 2.587881 3.459652 3.476232 39 H 10.520371 4.305858 4.524070 4.585745 3.527390 40 H 13.934698 4.492635 6.144181 4.649092 6.449379 41 H 12.998068 5.792899 6.597535 6.122849 5.550079 42 H 11.814038 4.889320 3.590346 2.545345 6.820987 43 H 6.631973 5.145994 4.654055 5.368063 5.917947 44 H 11.022262 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837740 5.915718 7.074730 6.688134 46 H 4.597401 5.567255 4.465438 5.991501 3.809964 47 H 2.673269 8.950976 7.705408 9.117837 8.180189 48 H 2.674341 8.044104 6.678947 8.328858 6.072696 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143792 4.689566 2.417420 0.000000 40 H 4.950465 6.148080 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392286 7.163625 4.507818 5.346328 4.632113 43 H 6.816166 5.599040 6.648985 8.330260 9.345328 44 H 7.241570 8.324758 3.667312 4.655991 7.096520 45 H 7.994185 6.725708 7.455427 9.302791 11.180643 46 H 5.517990 4.926197 4.358788 5.995189 9.476970 47 H 9.725445 8.521575 8.815305 10.740901 13.282385 48 H 7.835179 7.203333 6.429906 8.063312 11.906433 41 42 43 44 45 41 H 0.000000 42 H 6.217334 0.000000 43 H 10.471577 7.594982 0.000000 44 H 5.780937 4.164694 9.283713 0.000000 45 H 11.649248 9.216808 2.258566 10.095865 0.000000 46 H 8.464602 7.965467 4.788843 7.408597 4.295500 47 H 13.195291 11.108159 4.705749 11.263798 2.454264 48 H 10.506709 10.117275 6.341162 8.950894 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321140350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3534 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1420 440. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 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 0.000000524 -0.000002351 -0.000001572 2 9 0.000000322 -0.000001750 -0.000000317 3 9 -0.000000240 0.000000975 0.000000223 4 8 -0.000000236 0.000001099 0.000000489 5 7 -0.000000062 -0.000000733 0.000002408 6 7 0.000000046 -0.000000226 -0.000001093 7 7 -0.000000150 0.000000240 0.000002870 8 7 -0.000000027 -0.000000936 0.000004061 9 7 -0.000000403 0.000001827 -0.000000451 10 6 -0.000000086 0.000000001 0.000000177 11 6 0.000000102 -0.000000295 -0.000001230 12 6 0.000000127 -0.000001035 0.000001002 13 6 -0.000000082 0.000000275 0.000000201 14 6 -0.000000064 0.000000816 -0.000002046 15 6 0.000000229 -0.000000726 -0.000001282 16 6 0.000000162 -0.000000570 -0.000000161 17 6 -0.000000222 0.000001442 0.000000501 18 6 0.000000239 -0.000000857 -0.000001233 19 6 0.000000049 -0.000000406 -0.000000083 20 6 -0.000000339 0.000001698 0.000000425 21 6 0.000000165 -0.000001392 0.000002946 22 6 0.000000406 -0.000002047 -0.000001499 23 6 -0.000000092 0.000000748 0.000000338 24 6 0.000000115 -0.000000320 -0.000001070 25 6 -0.000000238 0.000000300 0.000003856 26 6 0.000000223 -0.000000913 -0.000001336 27 6 -0.000000142 0.000000889 -0.000000681 28 6 0.000000081 -0.000000401 -0.000001131 29 6 -0.000000259 0.000001462 -0.000000574 30 6 -0.000000190 0.000000790 -0.000000726 31 6 -0.000000011 0.000001465 -0.000000695 32 1 0.000000277 -0.000001032 -0.000001492 33 1 0.000000158 -0.000001075 0.000001066 34 1 0.000000315 -0.000001840 0.000000752 35 1 -0.000000191 0.000001508 -0.000001808 36 1 -0.000000109 0.000001139 -0.000002052 37 1 0.000000055 0.000000516 -0.000003024 38 1 -0.000000262 0.000001144 0.000001355 39 1 -0.000000428 0.000002162 0.000000582 40 1 0.000000232 -0.000001128 -0.000000232 41 1 -0.000000504 0.000002598 0.000000649 42 1 0.000000309 -0.000002224 0.000002673 43 1 0.000000586 -0.000002791 -0.000001639 44 1 -0.000000379 0.000000896 0.000004598 45 1 0.000000417 -0.000001856 -0.000001596 46 1 -0.000000238 0.000001391 -0.000000553 47 1 0.000000232 -0.000000872 -0.000001323 48 1 -0.000000416 0.000002395 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004598 RMS 0.000001253 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 0.000000028 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= 3.27D-11 DEPred=-1.24D-12 R=-2.64D+01 Trust test=-2.64D+01 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.63099365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 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 0.000334 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.626853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709245 2.571364 2 9 0 -3.564337 -1.101399 1.742713 3 9 0 -7.000648 -1.092421 -1.427763 4 8 0 -0.861641 0.273358 -1.259772 5 7 0 -2.120117 2.033934 0.719891 6 7 0 1.546561 -1.026230 0.237130 7 7 0 -1.816576 2.732730 -0.393756 8 7 0 -3.499063 3.732963 0.722393 9 7 0 8.638092 0.955636 -1.671419 10 6 0 -1.551100 -0.214853 -0.139018 11 6 0 -0.886718 -1.567956 0.262906 12 6 0 -1.421565 0.801592 1.018311 13 6 0 -3.028169 -0.455067 -0.473508 14 6 0 -0.802792 -2.519029 -0.932078 15 6 0 0.476098 -1.389245 0.874506 16 6 0 -3.962144 -0.883094 0.470031 17 6 0 -3.505821 -0.255400 -1.770191 18 6 0 2.646864 -0.972222 1.061825 19 6 0 -5.298106 -1.104237 0.181626 20 6 0 -4.838127 -0.464437 -2.111036 21 6 0 -3.125376 2.640802 1.368323 22 6 0 2.399014 -1.310542 2.369017 23 6 0 -5.713726 -0.885735 -1.123083 24 6 0 3.941214 -0.567679 0.495448 25 6 0 -2.673294 3.739748 -0.348516 26 6 0 5.121315 -0.598848 1.252642 27 6 0 4.005433 -0.137086 -0.837323 28 6 0 6.329457 -0.207838 0.701083 29 6 0 5.208919 0.255564 -1.400089 30 6 0 6.380277 0.223303 -0.632152 31 6 0 7.625049 0.627009 -1.205574 32 1 0 -1.531932 -2.012258 1.027356 33 1 0 -0.362470 1.029554 1.164192 34 1 0 -1.834815 0.404876 1.945675 35 1 0 -0.143709 -2.105418 -1.696726 36 1 0 -1.792600 -2.678728 -1.367366 37 1 0 -0.405866 -3.486436 -0.613733 38 1 0 -1.052412 1.228954 -1.322035 39 1 0 -2.797161 0.066065 -2.525138 40 1 0 -5.986649 -1.434929 0.949949 41 1 0 -5.197073 -0.306489 -3.121719 42 1 0 -3.540263 2.262322 2.292261 43 1 0 3.081811 -1.342810 3.205993 44 1 0 -2.693233 4.502188 -1.115116 45 1 0 5.103081 -0.937885 2.283183 46 1 0 3.093042 -0.114540 -1.422647 47 1 0 7.237078 -0.236555 1.294447 48 1 0 5.248669 0.588828 -2.431731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603960 4.267252 6.291342 0.000000 5 N 5.065611 3.600313 6.181109 2.932994 0.000000 6 N 2.560129 5.328575 8.708102 3.119148 4.800228 7 N 5.924157 4.724374 6.524995 2.776759 1.349319 8 N 7.146078 4.941293 6.337871 4.780569 2.188195 9 N 9.347202 12.836937 15.774159 9.533094 11.073398 10 C 3.855024 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094697 6.361182 2.389480 3.834543 12 C 3.663262 2.955944 6.379399 2.404622 1.447652 13 C 5.009696 2.369991 4.134902 2.417159 2.905837 14 C 3.915622 4.097598 6.379211 2.812165 5.019345 15 C 1.747908 4.142674 7.828811 3.018102 4.299115 16 C 5.222580 1.351158 3.588586 3.733995 3.458981 17 C 6.249025 3.613811 3.609942 2.744413 3.655370 18 C 2.535927 6.249745 9.964285 4.387583 5.646060 19 C 6.528529 2.333015 2.342845 4.863910 4.498607 20 C 7.393879 4.108485 2.353237 4.132969 4.652267 21 C 5.946971 3.786413 6.064057 4.199543 1.341379 22 C 1.711330 5.999796 10.139860 5.129203 5.858983 23 C 7.487970 3.588756 1.338551 4.990482 4.983477 24 C 3.976784 7.627176 11.121980 5.182235 6.599886 25 C 7.065160 5.348262 6.575761 4.016010 2.087414 26 C 4.701655 8.713970 12.424580 6.547422 7.723581 27 C 4.970655 8.055302 11.063232 4.902584 6.682859 28 C 6.075740 9.988524 13.527978 7.469163 8.741922 29 C 6.288126 9.417461 12.283784 6.072207 7.834008 30 C 6.762372 10.309712 13.468975 7.269236 8.795630 31 C 8.187136 11.699664 14.728096 8.494228 10.032702 32 H 2.769454 2.339245 6.064698 3.302164 4.100265 33 H 3.272973 3.889421 7.435484 2.587780 2.072560 34 H 3.395203 2.302456 6.348844 3.352500 2.058586 35 H 4.378028 4.953634 6.936578 2.522881 5.184637 36 H 4.785780 3.911471 5.444611 3.097269 5.164600 37 H 3.825263 4.606211 7.062939 3.842024 5.932259 38 H 5.199029 4.597064 6.386038 0.976439 2.440789 39 H 6.456626 4.490666 4.496179 2.321715 3.855011 40 H 6.931662 2.570470 2.607493 5.836679 5.199616 41 H 8.349395 5.192341 2.596162 4.753845 5.450065 42 H 5.850891 3.408401 6.088279 4.873185 2.131038 43 H 2.446997 6.809607 11.099117 6.172996 6.681554 44 H 8.000506 6.350291 7.067618 4.610711 3.128576 45 H 4.433104 8.685792 12.660777 7.042553 7.965563 46 H 4.898830 7.437344 10.140950 3.976998 6.031868 47 H 6.776344 10.845251 14.520874 8.507250 9.645846 48 H 7.111681 9.897066 12.404850 6.229678 8.143712 6 7 8 9 10 6 N 0.000000 7 N 5.083157 0.000000 8 N 6.952965 2.253224 0.000000 9 N 7.606587 10.681318 12.678896 0.000000 10 C 3.224178 2.970457 4.485738 10.370050 0.000000 11 C 2.492986 4.448790 5.927497 10.041521 1.560074 12 C 3.572247 2.424718 3.605066 10.414177 1.545752 13 C 4.664696 3.411212 4.380812 11.812143 1.533402 14 C 3.019098 5.375734 7.006751 10.087131 2.549144 15 C 1.297660 4.884211 6.485527 8.865571 2.552637 16 C 5.515484 4.292292 4.646086 12.912502 2.574999 17 C 5.490909 3.698248 4.703196 12.204548 2.546233 18 C 1.376119 5.980608 7.747670 6.861638 4.431538 19 C 6.845337 5.212910 5.189171 14.208958 3.864437 20 C 6.825960 4.722361 5.238280 13.557962 3.841314 21 C 6.045966 2.196891 1.322757 12.266172 3.592379 22 C 2.313537 6.461591 7.933198 7.770893 4.805639 23 C 7.387942 5.367773 5.444528 14.479848 4.329656 24 C 2.451807 6.695933 8.596787 5.392260 5.540085 25 C 6.392550 1.322913 1.352326 11.723856 4.116076 26 C 3.740693 7.870474 9.662125 4.830556 6.826807 27 C 2.826849 6.506026 8.586469 4.832317 5.600780 28 C 4.874537 8.729460 10.589154 3.508879 7.925213 29 C 4.211454 7.517089 9.613853 3.510406 6.892709 30 C 5.067721 8.575690 10.571370 2.591161 7.958763 31 C 6.462399 9.707594 11.709392 1.162439 9.276205 32 H 3.327737 4.961400 6.080311 10.932574 2.142769 33 H 2.954673 2.728082 4.164351 9.436963 2.158644 34 H 4.049802 3.300329 3.916926 11.093623 2.193286 35 H 2.785939 5.282413 7.155224 9.300039 2.825144 36 H 4.056495 5.498396 6.956212 11.049904 2.763664 37 H 3.254005 6.380949 7.966983 10.131332 3.498595 38 H 3.777765 1.925355 4.054115 9.700651 1.932045 39 H 5.262239 3.551822 4.948259 11.501530 2.706502 40 H 7.577889 6.046853 5.739946 15.048901 4.727423 41 H 7.568124 5.301546 5.829031 13.968111 4.711478 42 H 6.396399 3.225999 2.151504 12.873637 4.000535 43 H 3.357286 7.318635 8.674079 7.742368 5.824539 44 H 7.097030 2.102349 2.148838 11.886397 4.950527 45 H 4.104019 8.277745 9.912102 5.632104 7.118143 46 H 2.444921 5.768007 7.928450 5.652852 4.819318 47 H 5.841532 9.676535 11.460761 3.490061 8.904345 48 H 4.841160 7.659460 9.816154 3.492966 7.220754 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901994 3.869072 2.485099 0.000000 16 C 3.157560 3.097308 1.394913 3.824095 4.485285 17 C 3.565948 3.638282 1.396210 3.623923 4.912810 18 C 3.671426 4.438515 5.901754 4.274153 2.218382 19 C 4.436439 4.399977 2.450151 4.842502 5.822607 20 C 4.739935 4.802971 2.440806 4.679232 6.165202 21 C 4.893585 2.531437 3.603636 6.108198 5.427314 22 C 3.911266 4.569720 6.185960 4.754916 2.436670 23 C 5.068175 5.084809 2.796361 5.178939 6.523634 24 C 4.935945 5.559468 7.037319 5.324583 3.581297 25 C 5.633596 3.473874 4.211654 6.558324 6.141744 26 C 6.165648 6.695179 8.331528 6.599632 4.727130 27 C 5.214502 5.811781 7.050179 5.366717 4.117580 28 C 7.356297 7.822911 9.434297 7.673187 5.973911 29 C 6.576288 7.078850 8.319445 6.637625 5.502615 30 C 7.537835 7.995448 9.434205 7.694597 6.303147 31 C 8.912041 9.317584 10.733027 9.000048 7.713593 32 H 1.094573 2.816028 2.629860 2.151242 2.108007 33 H 2.798965 1.093128 3.462963 4.144957 2.576373 34 H 2.760917 1.090029 2.831262 4.230337 3.115540 35 H 2.163581 4.177924 3.541191 1.090941 2.740128 36 H 2.170765 4.235770 2.696346 1.093023 3.440312 37 H 2.163395 4.699191 4.010653 1.093056 2.718626 38 H 3.219036 2.407516 2.731216 3.776473 3.743808 39 H 3.754065 3.871601 2.129349 3.632913 4.938596 40 H 5.147720 5.083964 3.426217 5.620469 6.463349 41 H 5.623713 5.711580 3.426257 5.385125 7.023322 42 H 5.082382 2.871509 3.910999 6.383684 5.610269 43 H 4.945875 5.446541 7.187398 5.796315 3.496817 44 H 6.481442 4.456800 5.009812 7.273566 6.979416 45 H 6.352653 6.869985 8.599401 6.907768 4.857681 46 H 4.559824 5.213372 6.203713 4.604319 3.708124 47 H 8.296552 8.725027 10.418672 8.649082 6.871382 48 H 7.039585 7.512661 8.569154 6.966198 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636049 6.810997 0.000000 19 C 1.384513 2.782517 7.994669 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731614 4.287538 6.816643 4.489356 4.968094 22 C 6.652307 7.287897 1.372822 8.004555 8.553536 23 C 2.367711 2.385564 8.641803 1.386632 1.385719 24 C 7.909691 7.790312 1.469619 9.260206 9.158670 25 C 4.868452 4.321512 7.245398 5.534879 5.046598 26 C 9.121541 9.147839 2.509727 10.486508 10.512986 27 C 8.108513 7.569886 2.479904 9.409010 8.940808 28 C 10.316318 10.141112 3.778348 11.673629 11.519062 29 C 9.428801 8.737548 3.759335 10.712071 10.097869 30 C 10.459666 9.962893 4.270505 11.781734 11.336343 31 C 11.804707 11.180058 5.699207 13.112188 12.543598 32 H 2.737071 3.848254 4.306414 3.965329 4.814164 33 H 4.134940 4.488024 3.615754 5.466169 5.743747 34 H 2.891699 4.127455 4.771062 4.169374 5.121767 35 H 4.557342 3.838198 4.084242 5.576593 4.990193 36 H 3.362626 2.994982 5.340596 4.143305 3.838146 37 H 4.538618 4.624577 4.295105 5.499226 5.569500 38 H 4.017311 2.902303 4.920630 5.072544 4.221579 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865870 8.646627 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659527 4.779500 7.089202 4.344940 5.339353 43 H 7.570610 8.327171 2.219003 8.912168 9.579549 44 H 5.755353 4.870735 7.951407 6.316558 5.500890 45 H 9.244936 9.539854 2.743337 10.612677 10.879381 46 H 7.344969 6.609510 2.665950 8.600266 7.968673 47 H 11.248123 11.171493 4.654609 12.614361 12.548299 48 H 9.768616 8.819946 4.627223 10.996844 10.146706 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034195 8.842611 0.000000 24 C 7.809798 2.537812 9.794829 0.000000 25 C 2.087964 7.656286 5.589211 7.938382 0.000000 26 C 8.860961 3.027165 11.096148 1.402481 9.063280 27 C 7.964293 3.773353 9.752137 1.402074 7.737840 28 C 9.897162 4.409801 12.199401 2.423938 9.886082 29 C 9.100215 4.955241 10.985602 2.424430 8.681855 30 C 10.010177 5.216335 12.154665 2.801101 9.716634 31 C 11.236189 6.621423 13.424534 4.229822 10.792569 32 H 4.930141 4.212457 4.835374 5.685514 6.023397 33 H 3.204908 3.814898 6.126654 4.638973 3.869540 34 H 2.645420 4.587721 5.111644 6.034197 4.133731 35 H 6.388385 4.860816 5.730775 4.884349 6.510179 36 H 6.128432 5.779456 4.318533 6.387740 6.558240 37 H 6.990516 4.636664 5.932661 5.352245 7.578212 38 H 3.678114 5.655550 5.122435 5.609584 3.143102 39 H 4.679320 7.269665 3.373134 7.411563 4.271882 40 H 4.997349 8.505796 2.161842 9.976029 6.280256 41 H 5.756642 9.426391 2.144062 9.831602 5.516535 42 H 1.081221 6.931541 5.128233 8.198167 3.147717 43 H 7.601011 1.080640 9.813832 2.947280 8.460979 44 H 3.133525 8.476910 6.176824 8.503726 1.081383 45 H 9.019505 2.730974 11.340577 2.164021 9.448709 46 H 7.351880 4.035939 8.845544 2.145650 7.018541 47 H 10.754771 5.070997 13.190497 3.407457 10.803971 48 H 9.422081 5.897060 11.138267 3.408126 8.776421 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136425 8.072412 7.514957 8.387775 33 H 5.721138 4.944258 6.821107 6.181826 7.024353 34 H 7.062259 6.492094 8.281290 7.799398 8.611962 35 H 6.220049 4.672074 7.159063 5.857717 7.008470 36 H 7.680661 6.352800 8.737939 7.591601 8.703921 37 H 6.509320 5.543256 7.605427 6.793138 7.733967 38 H 6.934315 5.261445 7.787771 6.337021 7.532074 39 H 8.798636 7.011795 9.683940 8.086962 9.371953 40 H 11.143497 10.233300 12.379587 11.563788 12.577506 41 H 11.211139 9.483316 12.144318 10.562414 11.853846 42 H 9.180961 8.514046 10.297811 9.706117 10.541675 43 H 2.920383 4.319173 4.255578 5.319340 5.297542 44 H 9.627773 8.153046 10.338853 8.975468 10.043441 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341361 3.261746 0.000000 34 H 9.973401 2.603380 1.780094 0.000000 35 H 8.249908 3.058834 4.249795 4.735874 0.000000 36 H 9.982293 2.499364 4.712261 4.526216 1.776515 37 H 9.042472 2.476772 4.853562 4.871834 1.774489 38 H 8.699093 4.031753 2.587877 3.459652 3.476229 39 H 10.520379 4.305862 4.524067 4.585747 3.527380 40 H 13.934712 4.492639 6.144181 4.649095 6.449372 41 H 12.998071 5.792904 6.597532 6.122851 5.550067 42 H 11.814114 4.889316 3.590351 2.545345 6.820978 43 H 6.631977 5.145994 4.654045 5.368055 5.917957 44 H 11.022347 6.955345 4.763076 5.185874 7.106251 45 H 4.580463 6.837747 5.915675 7.074696 6.688170 46 H 4.597401 5.567247 4.465563 5.991590 3.809892 47 H 2.673270 8.950978 7.705397 9.117827 8.180207 48 H 2.674341 8.044096 6.679055 8.328941 6.072638 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977425 4.811924 0.000000 39 H 3.143798 4.689566 2.417419 0.000000 40 H 4.950458 6.148083 6.050197 4.949954 0.000000 41 H 4.505076 6.273574 4.772281 2.500856 4.298288 42 H 6.392274 7.163620 4.507814 5.346314 4.632091 43 H 6.816170 5.599048 6.648971 8.330253 9.345331 44 H 7.241569 8.324755 3.667312 4.655980 7.096509 45 H 7.994214 6.725751 7.455393 9.302779 11.180639 46 H 5.517936 4.926092 4.358886 5.995215 9.476995 47 H 9.725458 8.521588 8.815290 10.740893 13.282385 48 H 7.835130 7.203239 6.429992 8.063336 11.906457 41 42 43 44 45 41 H 0.000000 42 H 6.217313 0.000000 43 H 10.471573 7.594982 0.000000 44 H 5.780921 4.164694 9.283702 0.000000 45 H 11.649241 9.216768 2.258556 10.095809 0.000000 46 H 8.464615 7.965598 4.788850 7.408761 4.295500 47 H 13.195285 11.108155 4.705746 11.263781 2.454262 48 H 10.506722 10.117411 6.341169 8.951071 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758251 0.0625999 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7315472498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1277 578. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3091 2001. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000413 -0.000002171 -0.000001622 2 9 0.000000388 -0.000001727 -0.000000392 3 9 -0.000000047 0.000001006 0.000000322 4 8 -0.000000159 0.000001049 0.000000422 5 7 0.000000105 -0.000000778 0.000002067 6 7 0.000000264 0.000000065 -0.000001188 7 7 -0.000000085 0.000000213 0.000002644 8 7 -0.000000036 -0.000000643 0.000004072 9 7 -0.000000126 0.000001923 -0.000000533 10 6 0.000000152 0.000000165 -0.000000013 11 6 0.000000063 -0.000000271 -0.000001066 12 6 0.000000172 -0.000000877 0.000001149 13 6 -0.000000065 0.000000289 0.000000129 14 6 -0.000000010 0.000000691 -0.000002142 15 6 0.000000143 -0.000001047 -0.000001154 16 6 -0.000000067 -0.000000721 0.000000095 17 6 -0.000000385 0.000001423 0.000000319 18 6 0.000000070 -0.000000903 -0.000001293 19 6 0.000000286 -0.000000385 0.000000130 20 6 -0.000000324 0.000001679 0.000000540 21 6 -0.000000021 -0.000001333 0.000003085 22 6 0.000000573 -0.000002136 -0.000001493 23 6 -0.000000355 0.000000775 -0.000000097 24 6 0.000000121 -0.000000235 -0.000001096 25 6 -0.000000252 -0.000000007 0.000004148 26 6 0.000000200 -0.000001017 -0.000001231 27 6 -0.000000153 0.000000939 -0.000000732 28 6 0.000000248 -0.000000391 -0.000001043 29 6 -0.000000321 0.000001485 -0.000000589 30 6 -0.000000053 0.000000843 -0.000000807 31 6 -0.000000504 0.000001306 -0.000000540 32 1 0.000000181 -0.000000935 -0.000001494 33 1 0.000000140 -0.000001122 0.000001101 34 1 0.000000280 -0.000001906 0.000000720 35 1 -0.000000191 0.000001540 -0.000001789 36 1 -0.000000117 0.000001175 -0.000002041 37 1 0.000000006 0.000000545 -0.000002963 38 1 -0.000000287 0.000001139 0.000001395 39 1 -0.000000404 0.000002134 0.000000656 40 1 0.000000155 -0.000001134 -0.000000257 41 1 -0.000000516 0.000002582 0.000000677 42 1 0.000000241 -0.000002285 0.000002751 43 1 0.000000577 -0.000002803 -0.000001668 44 1 -0.000000323 0.000000815 0.000004600 45 1 0.000000413 -0.000001880 -0.000001685 46 1 -0.000000205 0.000001402 -0.000000488 47 1 0.000000235 -0.000000889 -0.000001364 48 1 -0.000000417 0.000002418 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004600 RMS 0.000001257 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 0.000000057 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -4.18D-11 DEPred=-1.63D-11 R= 2.57D+00 Trust test= 2.57D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-5.03550298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40078 0.59922 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 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-0.00000 3.14079 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D100 3.13818 -0.00000 -0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D102 0.01224 0.00000 0.00000 -0.00000 0.00000 0.01224 D103 0.00435 0.00000 0.00000 -0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 -0.00000 0.00000 -3.12993 D105 3.13753 -0.00000 -0.00000 0.00000 -0.00000 3.13753 D106 -0.00207 0.00000 -0.00000 0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 -0.00000 0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 -0.00000 0.00000 -0.00000 3.14009 D109 -0.00224 0.00000 -0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D111 3.13215 -0.00000 -0.00000 0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 -0.00000 0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 -0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 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=-2.456022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709267 2.571364 2 9 0 -3.564334 -1.101385 1.742720 3 9 0 -7.000654 -1.092418 -1.427746 4 8 0 -0.861641 0.273337 -1.259784 5 7 0 -2.120100 2.033935 0.719871 6 7 0 1.546556 -1.026233 0.237133 7 7 0 -1.816560 2.732719 -0.393783 8 7 0 -3.499027 3.732979 0.722371 9 7 0 8.638076 0.955684 -1.671403 10 6 0 -1.551098 -0.214862 -0.139024 11 6 0 -0.886723 -1.567964 0.262910 12 6 0 -1.421556 0.801590 1.018297 13 6 0 -3.028170 -0.455072 -0.473508 14 6 0 -0.802801 -2.519047 -0.932067 15 6 0 0.476094 -1.389255 0.874509 16 6 0 -3.962144 -0.883088 0.470038 17 6 0 -3.505825 -0.255413 -1.770190 18 6 0 2.646860 -0.972230 1.061826 19 6 0 -5.298108 -1.104228 0.181638 20 6 0 -4.838132 -0.464448 -2.111031 21 6 0 -3.125348 2.640818 1.368306 22 6 0 2.399013 -1.310562 2.369016 23 6 0 -5.713731 -0.885734 -1.123072 24 6 0 3.941208 -0.567678 0.495451 25 6 0 -2.673266 3.739747 -0.348543 26 6 0 5.121317 -0.598889 1.252631 27 6 0 4.005416 -0.137033 -0.837303 28 6 0 6.329456 -0.207867 0.701076 29 6 0 5.208899 0.255629 -1.400066 30 6 0 6.380265 0.223328 -0.632143 31 6 0 7.625034 0.627046 -1.205562 32 1 0 -1.531939 -2.012258 1.027363 33 1 0 -0.362459 1.029546 1.164176 34 1 0 -1.834807 0.404882 1.945665 35 1 0 -0.143713 -2.105446 -1.696716 36 1 0 -1.792609 -2.678742 -1.367356 37 1 0 -0.405883 -3.486455 -0.613713 38 1 0 -1.052407 1.228933 -1.322053 39 1 0 -2.797166 0.066042 -2.525142 40 1 0 -5.986650 -1.434911 0.949965 41 1 0 -5.197081 -0.306506 -3.121714 42 1 0 -3.540233 2.262348 2.292250 43 1 0 3.081812 -1.342833 3.205991 44 1 0 -2.693203 4.502182 -1.115149 45 1 0 5.103090 -0.937971 2.283157 46 1 0 3.093019 -0.114456 -1.422616 47 1 0 7.237084 -0.236617 1.294428 48 1 0 5.248641 0.588935 -2.431695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603970 4.267252 6.291342 0.000000 5 N 5.065626 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328567 8.708100 3.119143 4.800211 7 N 5.924172 4.724375 6.524997 2.776758 1.349319 8 N 7.146091 4.941301 6.337890 4.780572 2.188195 9 N 9.347201 12.836922 15.774155 9.533081 11.073354 10 C 3.855032 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663276 2.955943 6.379400 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417160 2.905839 14 C 3.915614 4.097598 6.379213 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249029 3.613811 3.609941 2.744413 3.655373 18 C 2.535926 6.249737 9.964283 4.387583 5.646049 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393881 4.108485 2.353237 4.132969 4.652270 21 C 5.946984 3.786420 6.064071 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129210 5.858987 23 C 7.487970 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627167 11.121978 5.182230 6.599865 25 C 7.065174 5.348265 6.575772 4.016011 2.087414 26 C 4.701655 8.713966 12.424580 6.547426 7.723582 27 C 4.970654 8.055284 11.063226 4.902564 6.682802 28 C 6.075740 9.988517 13.527977 7.469163 8.741913 29 C 6.288125 9.417441 12.283778 6.072186 7.833948 30 C 6.762371 10.309699 13.468971 7.269225 8.795593 31 C 8.187135 11.699649 14.728092 8.494216 10.032661 32 H 2.769453 2.339241 6.064694 3.302164 4.100264 33 H 3.272988 3.889419 7.435484 2.587782 2.072560 34 H 3.395216 2.302453 6.348842 3.352500 2.058586 35 H 4.378019 4.953636 6.936586 2.522884 5.184639 36 H 4.785774 3.911475 5.444613 3.097264 5.164600 37 H 3.825249 4.606207 7.062937 3.842025 5.932258 38 H 5.199042 4.597064 6.386039 0.976439 2.440789 39 H 6.456631 4.490666 4.496179 2.321715 3.855014 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753846 5.450069 42 H 5.850903 3.408411 6.088296 4.873188 2.131038 43 H 2.446998 6.809605 11.099116 6.173004 6.681561 44 H 8.000520 6.350295 7.067630 4.610712 3.128576 45 H 4.433103 8.685794 12.660778 7.042565 7.965587 46 H 4.898829 7.437320 10.140941 3.976963 6.031787 47 H 6.776344 10.845248 14.520875 8.507255 9.645850 48 H 7.111680 9.897042 12.404842 6.229649 8.143632 6 7 8 9 10 6 N 0.000000 7 N 5.083141 0.000000 8 N 6.952946 2.253224 0.000000 9 N 7.606587 10.681272 12.678833 0.000000 10 C 3.224171 2.970456 4.485742 10.370035 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572232 2.424718 3.605066 10.414145 1.545752 13 C 4.664692 3.411212 4.380822 11.812133 1.533402 14 C 3.019106 5.375733 7.006757 10.087147 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646098 12.912490 2.575000 17 C 5.490907 3.698249 4.703210 12.204542 2.546233 18 C 1.376119 5.980599 7.747655 6.861637 4.431535 19 C 6.845333 5.212912 5.189186 14.208948 3.864437 20 C 6.825959 4.722363 5.238298 13.557958 3.841314 21 C 6.045948 2.196891 1.322757 12.266118 3.592383 22 C 2.313537 6.461597 7.933198 7.770892 4.805643 23 C 7.387940 5.367775 5.444546 14.479842 4.329657 24 C 2.451807 6.695913 8.596758 5.392259 5.540078 25 C 6.392533 1.322913 1.352326 11.723798 4.116077 26 C 3.740692 7.870478 9.662121 4.830556 6.826808 27 C 2.826850 6.505965 8.586399 4.832318 5.600759 28 C 4.874536 8.729452 10.589137 3.508879 7.925210 29 C 4.211455 7.517024 9.613776 3.510407 6.892688 30 C 5.067721 8.575652 10.571319 2.591161 7.958750 31 C 6.462399 9.707551 11.709334 1.162439 9.276191 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954653 2.728084 4.164349 9.436927 2.158644 34 H 4.049788 3.300329 3.916926 11.093594 2.193285 35 H 2.785943 5.282414 7.155231 9.300052 2.825146 36 H 4.056499 5.498393 6.956220 11.049917 2.763662 37 H 3.254020 6.380948 7.966988 10.131362 3.498595 38 H 3.777756 1.925354 4.054118 9.700627 1.932045 39 H 5.262238 3.551823 4.948270 11.501525 2.706502 40 H 7.577885 6.046855 5.739961 15.048891 4.727424 41 H 7.568124 5.301549 5.829049 13.968110 4.711478 42 H 6.396381 3.225999 2.151504 12.873582 4.000540 43 H 3.357286 7.318644 8.674081 7.742365 5.824544 44 H 7.097013 2.102349 2.148838 11.886335 4.950528 45 H 4.104016 8.277774 9.912127 5.632104 7.118151 46 H 2.444924 5.767917 7.928355 5.652853 4.819286 47 H 5.841530 9.676542 11.460760 3.490059 8.904347 48 H 4.841162 7.659371 9.816051 3.492967 7.220726 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824096 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438506 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450150 4.842503 5.822604 20 C 4.739935 4.802972 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603645 6.108203 5.427311 22 C 3.911266 4.569724 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935946 5.559451 7.037314 5.324590 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165646 6.695180 8.331529 6.599627 4.727129 27 C 5.214504 5.811737 7.050165 5.366742 4.117581 28 C 7.356296 7.822903 9.434295 7.673187 5.973910 29 C 6.576290 7.078805 8.319430 6.637649 5.502616 30 C 7.537835 7.995421 9.434196 7.694610 6.303147 31 C 8.912042 9.317554 10.733017 9.000062 7.713593 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620471 6.463346 41 H 5.623713 5.711581 3.426257 5.385127 7.023323 42 H 5.082384 2.871508 3.911010 6.383690 5.610266 43 H 4.945876 5.446547 7.187400 5.796311 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352649 6.870004 8.599407 6.907751 4.857679 46 H 4.559828 5.213309 6.203691 4.604358 3.708125 47 H 8.296550 8.725030 10.418673 8.649076 6.871382 48 H 7.039588 7.512603 8.569134 6.966232 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731625 4.287549 6.816628 4.489369 4.968108 22 C 6.652306 7.287900 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790310 1.469619 9.260201 9.158669 25 C 4.868458 4.321521 7.245386 5.534887 5.046609 26 C 9.121540 9.147841 2.509727 10.486506 10.512988 27 C 8.108499 7.569876 2.479904 9.408999 8.940801 28 C 10.316315 10.141113 3.778348 11.673625 11.519063 29 C 9.428786 8.737538 3.759335 10.712058 10.097862 30 C 10.459656 9.962888 4.270505 11.781725 11.336340 31 C 11.804696 11.180052 5.699207 13.112179 12.543594 32 H 2.737067 3.848251 4.306414 3.965324 4.814161 33 H 4.134940 4.488026 3.615741 5.466169 5.743748 34 H 2.891696 4.127453 4.771052 4.169371 5.121765 35 H 4.557346 3.838206 4.084241 5.576598 4.990201 36 H 3.362629 2.994981 5.340598 4.143308 3.838146 37 H 4.538615 4.624577 4.295113 5.499223 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410365 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659540 4.779511 7.089185 4.344956 5.339367 43 H 7.570610 8.327174 2.219003 8.912166 9.579552 44 H 5.755359 4.870743 7.951395 6.316566 5.500901 45 H 9.244939 9.539861 2.743336 10.612679 10.879385 46 H 7.344948 6.609495 2.665950 8.600250 7.968662 47 H 11.248122 11.171496 4.654609 12.614360 12.548303 48 H 9.768596 8.819932 4.627223 10.996828 10.146696 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034209 8.842611 0.000000 24 C 7.809771 2.537811 9.794826 0.000000 25 C 2.087964 7.656290 5.589221 7.938357 0.000000 26 C 8.860957 3.027165 11.096148 1.402481 9.063280 27 C 7.964230 3.773351 9.752129 1.402074 7.737771 28 C 9.897147 4.409801 12.199400 2.423938 9.886069 29 C 9.100147 4.955239 10.985594 2.424430 8.681780 30 C 10.010132 5.216334 12.154660 2.801100 9.716587 31 C 11.236137 6.621422 13.424528 4.229822 10.792515 32 H 4.930142 4.212457 4.835370 5.685515 6.023396 33 H 3.204905 3.814902 6.126655 4.638951 3.869540 34 H 2.645420 4.587724 5.111642 6.034180 4.133730 35 H 6.388391 4.860810 5.730782 4.884353 6.510184 36 H 6.128438 5.779453 4.318536 6.387745 6.558242 37 H 6.990519 4.636660 5.932659 5.352261 7.578215 38 H 3.678116 5.655558 5.122436 5.609574 3.143103 39 H 4.679328 7.269670 3.373134 7.411563 4.271890 40 H 4.997362 8.505794 2.161842 9.976023 6.280264 41 H 5.756655 9.426393 2.144062 9.831603 5.516546 42 H 1.081221 6.931539 5.128249 8.198139 3.147717 43 H 7.601013 1.080640 9.813832 2.947279 8.460985 44 H 3.133524 8.476914 6.176834 8.503700 1.081383 45 H 9.019527 2.730976 11.340579 2.164020 9.448736 46 H 7.351793 4.035937 8.845532 2.145650 7.018445 47 H 10.754769 5.070998 13.190498 3.407457 10.803974 48 H 9.421992 5.897058 11.138256 3.408126 8.776318 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136428 8.072412 7.514960 8.387776 33 H 5.721138 4.944204 6.821098 6.181773 7.024321 34 H 7.062259 6.492055 8.281283 7.799358 8.611937 35 H 6.220040 4.672099 7.159059 5.857741 7.008480 36 H 7.680656 6.352820 8.737939 7.591621 8.703931 37 H 6.509317 5.543300 7.605432 6.793182 7.733992 38 H 6.934321 5.261408 7.787769 6.336983 7.532054 39 H 8.798640 7.011787 9.683942 8.086953 9.371949 40 H 11.143495 10.233289 12.379583 11.563775 12.577497 41 H 11.211143 9.483312 12.144320 10.562409 11.853845 42 H 9.180954 8.513985 10.297794 9.706051 10.541630 43 H 2.920384 4.319170 4.255578 5.319337 5.297540 44 H 9.627774 8.152975 10.338840 8.975389 10.043392 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341326 3.261744 0.000000 34 H 9.973373 2.603377 1.780094 0.000000 35 H 8.249920 3.058834 4.249792 4.735872 0.000000 36 H 9.982305 2.499366 4.712258 4.526215 1.776515 37 H 9.042500 2.476770 4.853559 4.871831 1.774490 38 H 8.699070 4.031753 2.587879 3.459652 3.476231 39 H 10.520374 4.305859 4.524069 4.585745 3.527388 40 H 13.934702 4.492635 6.144181 4.649093 6.449377 41 H 12.998069 5.792900 6.597534 6.122849 5.550076 42 H 11.814063 4.889319 3.590348 2.545345 6.820984 43 H 6.631975 5.145994 4.654052 5.368060 5.917950 44 H 11.022290 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837743 5.915697 7.074713 6.688149 46 H 4.597401 5.567252 4.465486 5.991535 3.809935 47 H 2.673270 8.950977 7.705400 9.117830 8.180197 48 H 2.674341 8.044101 6.678988 8.328889 6.072674 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143795 4.689566 2.417420 0.000000 40 H 4.950462 6.148080 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392282 7.163624 4.507817 5.346323 4.632107 43 H 6.816167 5.599042 6.648980 8.330258 9.345328 44 H 7.241570 8.324757 3.667312 4.655988 7.096517 45 H 7.994198 6.725728 7.455412 9.302787 11.180640 46 H 5.517969 4.926156 4.358826 5.995200 9.476980 47 H 9.725452 8.521584 8.815297 10.740898 13.282383 48 H 7.835160 7.203298 6.429939 8.063322 11.906442 41 42 43 44 45 41 H 0.000000 42 H 6.217327 0.000000 43 H 10.471576 7.594981 0.000000 44 H 5.780933 4.164694 9.283709 0.000000 45 H 11.649245 9.216787 2.258562 10.095838 0.000000 46 H 8.464608 7.965517 4.788845 7.408660 4.295500 47 H 13.195289 11.108151 4.705748 11.263786 2.454264 48 H 10.506715 10.117325 6.341165 8.950960 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319200528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3070 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2458. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000490 -0.000002314 -0.000001601 2 9 0.000000339 -0.000001755 -0.000000277 3 9 -0.000000183 0.000000983 0.000000250 4 8 -0.000000215 0.000001053 0.000000460 5 7 -0.000000090 -0.000000732 0.000002371 6 7 0.000000086 -0.000000165 -0.000001136 7 7 -0.000000099 0.000000275 0.000002813 8 7 -0.000000051 -0.000000891 0.000004149 9 7 -0.000000322 0.000001846 -0.000000477 10 6 -0.000000025 0.000000032 0.000000161 11 6 0.000000094 -0.000000294 -0.000001215 12 6 0.000000162 -0.000001009 0.000001049 13 6 -0.000000061 0.000000289 0.000000139 14 6 -0.000000040 0.000000795 -0.000002085 15 6 0.000000208 -0.000000789 -0.000001229 16 6 0.000000069 -0.000000598 -0.000000152 17 6 -0.000000257 0.000001437 0.000000471 18 6 0.000000178 -0.000000880 -0.000001274 19 6 0.000000096 -0.000000406 -0.000000032 20 6 -0.000000346 0.000001690 0.000000463 21 6 0.000000134 -0.000001392 0.000002972 22 6 0.000000445 -0.000002065 -0.000001447 23 6 -0.000000149 0.000000758 0.000000236 24 6 0.000000147 -0.000000291 -0.000001067 25 6 -0.000000222 0.000000202 0.000003855 26 6 0.000000242 -0.000000931 -0.000001296 27 6 -0.000000140 0.000000908 -0.000000732 28 6 0.000000119 -0.000000379 -0.000001142 29 6 -0.000000215 0.000001463 -0.000000558 30 6 -0.000000110 0.000000827 -0.000000781 31 6 -0.000000249 0.000001394 -0.000000608 32 1 0.000000262 -0.000001009 -0.000001487 33 1 0.000000146 -0.000001085 0.000001079 34 1 0.000000312 -0.000001851 0.000000731 35 1 -0.000000201 0.000001508 -0.000001794 36 1 -0.000000105 0.000001150 -0.000002044 37 1 0.000000040 0.000000523 -0.000003008 38 1 -0.000000276 0.000001155 0.000001371 39 1 -0.000000420 0.000002155 0.000000600 40 1 0.000000217 -0.000001130 -0.000000239 41 1 -0.000000508 0.000002595 0.000000650 42 1 0.000000303 -0.000002220 0.000002659 43 1 0.000000590 -0.000002791 -0.000001645 44 1 -0.000000370 0.000000896 0.000004583 45 1 0.000000413 -0.000001864 -0.000001618 46 1 -0.000000234 0.000001394 -0.000000538 47 1 0.000000223 -0.000000880 -0.000001329 48 1 -0.000000429 0.000002396 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004583 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000020 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= 5.32D-11 DEPred=-2.46D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-6.05346898D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 -0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 -0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 -0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 -0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 0.00000 0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20659 -0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 -0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 -0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 -0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 -0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 -0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 0.00000 0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 -0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 -0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A78 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 -0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13334 -0.00000 0.00000 0.00000 0.00000 3.13334 D5 -2.80375 0.00000 0.00000 -0.00000 -0.00000 -2.80376 D6 -0.72375 -0.00000 0.00000 -0.00000 -0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 -0.00000 -0.00000 1.39851 D8 3.10329 -0.00000 0.00000 -0.00000 -0.00000 3.10328 D9 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98961 -0.00000 0.00000 -0.00000 -0.00000 -0.98961 D11 1.09528 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-3.13667 D102 0.01224 -0.00000 0.00000 -0.00000 -0.00000 0.01224 D103 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12993 -0.00000 0.00000 -0.00000 -0.00000 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.168308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709247 2.571364 2 9 0 -3.564337 -1.101398 1.742713 3 9 0 -7.000649 -1.092421 -1.427763 4 8 0 -0.861641 0.273356 -1.259773 5 7 0 -2.120116 2.033934 0.719890 6 7 0 1.546560 -1.026230 0.237130 7 7 0 -1.816575 2.732729 -0.393758 8 7 0 -3.499058 3.732966 0.722393 9 7 0 8.638091 0.955640 -1.671418 10 6 0 -1.551100 -0.214854 -0.139019 11 6 0 -0.886719 -1.567956 0.262906 12 6 0 -1.421564 0.801591 1.018310 13 6 0 -3.028169 -0.455067 -0.473509 14 6 0 -0.802793 -2.519031 -0.932077 15 6 0 0.476098 -1.389246 0.874507 16 6 0 -3.962145 -0.883093 0.470031 17 6 0 -3.505821 -0.255401 -1.770191 18 6 0 2.646863 -0.972222 1.061825 19 6 0 -5.298107 -1.104236 0.181626 20 6 0 -4.838127 -0.464438 -2.111037 21 6 0 -3.125372 2.640803 1.368323 22 6 0 2.399014 -1.310544 2.369016 23 6 0 -5.713726 -0.885735 -1.123083 24 6 0 3.941213 -0.567679 0.495448 25 6 0 -2.673291 3.739749 -0.348516 26 6 0 5.121315 -0.598850 1.252641 27 6 0 4.005431 -0.137083 -0.837322 28 6 0 6.329457 -0.207839 0.701083 29 6 0 5.208917 0.255568 -1.400088 30 6 0 6.380276 0.223306 -0.632152 31 6 0 7.625047 0.627012 -1.205574 32 1 0 -1.531933 -2.012258 1.027357 33 1 0 -0.362469 1.029552 1.164191 34 1 0 -1.834814 0.404876 1.945674 35 1 0 -0.143709 -2.105421 -1.696725 36 1 0 -1.792601 -2.678729 -1.367365 37 1 0 -0.405869 -3.486438 -0.613730 38 1 0 -1.052412 1.228952 -1.322037 39 1 0 -2.797161 0.066063 -2.525139 40 1 0 -5.986650 -1.434928 0.949949 41 1 0 -5.197074 -0.306490 -3.121719 42 1 0 -3.540259 2.262324 2.292261 43 1 0 3.081812 -1.342812 3.205993 44 1 0 -2.693230 4.502188 -1.115117 45 1 0 5.103081 -0.937889 2.283181 46 1 0 3.093041 -0.114535 -1.422645 47 1 0 7.237078 -0.236557 1.294446 48 1 0 5.248667 0.588835 -2.431729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603961 4.267252 6.291342 0.000000 5 N 5.065612 3.600313 6.181109 2.932995 0.000000 6 N 2.560129 5.328574 8.708101 3.119147 4.800226 7 N 5.924158 4.724374 6.524995 2.776759 1.349319 8 N 7.146078 4.941294 6.337876 4.780570 2.188195 9 N 9.347201 12.836936 15.774159 9.533093 11.073395 10 C 3.855025 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094696 6.361182 2.389480 3.834543 12 C 3.663263 2.955944 6.379399 2.404622 1.447652 13 C 5.009696 2.369991 4.134902 2.417159 2.905837 14 C 3.915621 4.097598 6.379211 2.812166 5.019345 15 C 1.747908 4.142674 7.828811 3.018102 4.299115 16 C 5.222580 1.351158 3.588586 3.733996 3.458981 17 C 6.249025 3.613811 3.609941 2.744413 3.655371 18 C 2.535927 6.249744 9.964285 4.387583 5.646059 19 C 6.528529 2.333015 2.342845 4.863910 4.498607 20 C 7.393879 4.108485 2.353237 4.132969 4.652267 21 C 5.946972 3.786414 6.064061 4.199545 1.341379 22 C 1.711330 5.999796 10.139860 5.129203 5.858983 23 C 7.487970 3.588757 1.338551 4.990482 4.983478 24 C 3.976784 7.627176 11.121980 5.182234 6.599884 25 C 7.065160 5.348262 6.575763 4.016010 2.087414 26 C 4.701655 8.713970 12.424580 6.547422 7.723580 27 C 4.970655 8.055301 11.063231 4.902582 6.682855 28 C 6.075740 9.988523 13.527978 7.469162 8.741920 29 C 6.288126 9.417459 12.283783 6.072205 7.834003 30 C 6.762372 10.309711 13.468975 7.269235 8.795627 31 C 8.187136 11.699663 14.728096 8.494227 10.032699 32 H 2.769454 2.339244 6.064698 3.302164 4.100264 33 H 3.272974 3.889421 7.435484 2.587780 2.072560 34 H 3.395204 2.302456 6.348844 3.352500 2.058586 35 H 4.378027 4.953634 6.936579 2.522883 5.184638 36 H 4.785779 3.911471 5.444610 3.097268 5.164600 37 H 3.825262 4.606209 7.062938 3.842025 5.932259 38 H 5.199030 4.597064 6.386037 0.976439 2.440790 39 H 6.456626 4.490666 4.496179 2.321715 3.855012 40 H 6.931662 2.570470 2.607493 5.836679 5.199617 41 H 8.349396 5.192342 2.596162 4.753845 5.450066 42 H 5.850891 3.408403 6.088283 4.873186 2.131038 43 H 2.446997 6.809608 11.099117 6.172996 6.681555 44 H 8.000507 6.350292 7.067620 4.610712 3.128576 45 H 4.433104 8.685792 12.660777 7.042553 7.965563 46 H 4.898830 7.437342 10.140949 3.976995 6.031863 47 H 6.776344 10.845250 14.520874 8.507250 9.645845 48 H 7.111681 9.897064 12.404849 6.229676 8.143707 6 7 8 9 10 6 N 0.000000 7 N 5.083155 0.000000 8 N 6.952963 2.253224 0.000000 9 N 7.606587 10.681315 12.678890 0.000000 10 C 3.224177 2.970457 4.485739 10.370048 0.000000 11 C 2.492986 4.448790 5.927497 10.041521 1.560074 12 C 3.572245 2.424718 3.605066 10.414174 1.545752 13 C 4.664696 3.411211 4.380815 11.812142 1.533402 14 C 3.019099 5.375734 7.006752 10.087133 2.549144 15 C 1.297660 4.884211 6.485526 8.865571 2.552637 16 C 5.515484 4.292292 4.646088 12.912501 2.575000 17 C 5.490908 3.698248 4.703200 12.204547 2.546233 18 C 1.376119 5.980607 7.747668 6.861638 4.431537 19 C 6.845337 5.212910 5.189174 14.208957 3.864437 20 C 6.825960 4.722361 5.238285 13.557962 3.841314 21 C 6.045964 2.196891 1.322757 12.266167 3.592380 22 C 2.313537 6.461591 7.933197 7.770893 4.805640 23 C 7.387942 5.367773 5.444533 14.479847 4.329656 24 C 2.451807 6.695932 8.596783 5.392260 5.540084 25 C 6.392548 1.322913 1.352326 11.723851 4.116076 26 C 3.740693 7.870474 9.662123 4.830556 6.826807 27 C 2.826849 6.506022 8.586463 4.832318 5.600778 28 C 4.874537 8.729458 10.589150 3.508879 7.925212 29 C 4.211454 7.517084 9.613847 3.510406 6.892708 30 C 5.067721 8.575686 10.571365 2.591161 7.958762 31 C 6.462399 9.707591 11.709386 1.162439 9.276204 32 H 3.327737 4.961399 6.080311 10.932575 2.142769 33 H 2.954671 2.728083 4.164351 9.436960 2.158644 34 H 4.049800 3.300329 3.916926 11.093621 2.193286 35 H 2.785939 5.282414 7.155226 9.300040 2.825145 36 H 4.056495 5.498396 6.956214 11.049905 2.763663 37 H 3.254008 6.380949 7.966984 10.131336 3.498595 38 H 3.777764 1.925355 4.054117 9.700649 1.932045 39 H 5.262238 3.551822 4.948262 11.501529 2.706502 40 H 7.577889 6.046853 5.739949 15.048900 4.727423 41 H 7.568123 5.301547 5.829036 13.968111 4.711478 42 H 6.396396 3.225999 2.151504 12.873631 4.000536 43 H 3.357286 7.318636 8.674078 7.742367 5.824540 44 H 7.097028 2.102349 2.148838 11.886392 4.950527 45 H 4.104019 8.277746 9.912101 5.632104 7.118143 46 H 2.444921 5.768002 7.928443 5.652853 4.819315 47 H 5.841532 9.676535 11.460758 3.490060 8.904345 48 H 4.841160 7.659455 9.816147 3.492966 7.220752 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901994 3.869072 2.485099 0.000000 16 C 3.157560 3.097308 1.394913 3.824095 4.485285 17 C 3.565948 3.638282 1.396210 3.623923 4.912811 18 C 3.671426 4.438514 5.901753 4.274154 2.218382 19 C 4.436439 4.399977 2.450151 4.842502 5.822607 20 C 4.739935 4.802972 2.440806 4.679233 6.165202 21 C 4.893585 2.531437 3.603638 6.108200 5.427314 22 C 3.911266 4.569720 6.185960 4.754916 2.436670 23 C 5.068175 5.084809 2.796361 5.178938 6.523634 24 C 4.935945 5.559467 7.037319 5.324584 3.581297 25 C 5.633597 3.473874 4.211655 6.558325 6.141744 26 C 6.165648 6.695179 8.331528 6.599632 4.727130 27 C 5.214502 5.811778 7.050178 5.366719 4.117580 28 C 7.356297 7.822909 9.434297 7.673188 5.973911 29 C 6.576288 7.078847 8.319444 6.637627 5.502615 30 C 7.537835 7.995446 9.434204 7.694599 6.303147 31 C 8.912041 9.317581 10.733026 9.000049 7.713593 32 H 1.094573 2.816027 2.629860 2.151242 2.108007 33 H 2.798965 1.093128 3.462963 4.144957 2.576373 34 H 2.760916 1.090029 2.831261 4.230336 3.115539 35 H 2.163581 4.177924 3.541192 1.090941 2.740127 36 H 2.170765 4.235769 2.696346 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093056 2.718626 38 H 3.219036 2.407516 2.731216 3.776474 3.743808 39 H 3.754065 3.871601 2.129349 3.632914 4.938596 40 H 5.147720 5.083964 3.426217 5.620469 6.463349 41 H 5.623713 5.711581 3.426257 5.385125 7.023322 42 H 5.082382 2.871508 3.911002 6.383685 5.610268 43 H 4.945875 5.446542 7.187398 5.796315 3.496817 44 H 6.481442 4.456800 5.009813 7.273567 6.979415 45 H 6.352653 6.869985 8.599401 6.907767 4.857681 46 H 4.559824 5.213368 6.203711 4.604322 3.708124 47 H 8.296552 8.725027 10.418672 8.649082 6.871383 48 H 7.039585 7.512657 8.569152 6.966201 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636049 6.810996 0.000000 19 C 1.384513 2.782517 7.994668 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731617 4.287541 6.816641 4.489359 4.968098 22 C 6.652308 7.287897 1.372822 8.004555 8.553536 23 C 2.367711 2.385564 8.641803 1.386632 1.385719 24 C 7.909690 7.790312 1.469619 9.260206 9.158670 25 C 4.868453 4.321514 7.245396 5.534880 5.046601 26 C 9.121541 9.147839 2.509727 10.486507 10.512986 27 C 8.108512 7.569885 2.479904 9.409009 8.940807 28 C 10.316318 10.141112 3.778348 11.673628 11.519062 29 C 9.428800 8.737547 3.759335 10.712069 10.097868 30 C 10.459665 9.962892 4.270505 11.781733 11.336342 31 C 11.804706 11.180057 5.699207 13.112187 12.543598 32 H 2.737070 3.848254 4.306414 3.965328 4.814164 33 H 4.134940 4.488024 3.615752 5.466169 5.743747 34 H 2.891698 4.127455 4.771061 4.169374 5.121766 35 H 4.557342 3.838199 4.084241 5.576593 4.990195 36 H 3.362626 2.994981 5.340596 4.143304 3.838145 37 H 4.538617 4.624577 4.295106 5.499224 5.569500 38 H 4.017311 2.902303 4.920630 5.072543 4.221579 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865870 8.646627 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659530 4.779503 7.089199 4.344944 5.339356 43 H 7.570611 8.327171 2.219003 8.912168 9.579550 44 H 5.755354 4.870737 7.951405 6.316559 5.500892 45 H 9.244936 9.539855 2.743337 10.612677 10.879381 46 H 7.344967 6.609509 2.665950 8.600264 7.968672 47 H 11.248122 11.171493 4.654609 12.614360 12.548299 48 H 9.768614 8.819945 4.627223 10.996842 10.146705 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034198 8.842611 0.000000 24 C 7.809795 2.537811 9.794828 0.000000 25 C 2.087964 7.656286 5.589213 7.938379 0.000000 26 C 8.860958 3.027165 11.096147 1.402481 9.063279 27 C 7.964288 3.773353 9.752136 1.402074 7.737834 28 C 9.897159 4.409801 12.199401 2.423938 9.886079 29 C 9.100210 4.955240 10.985601 2.424430 8.681850 30 C 10.010172 5.216335 12.154665 2.801101 9.716630 31 C 11.236183 6.621423 13.424533 4.229822 10.792564 32 H 4.930140 4.212457 4.835374 5.685514 6.023396 33 H 3.204907 3.814898 6.126655 4.638971 3.869540 34 H 2.645420 4.587721 5.111644 6.034195 4.133731 35 H 6.388387 4.860815 5.730776 4.884349 6.510181 36 H 6.128433 5.779456 4.318533 6.387740 6.558241 37 H 6.990517 4.636664 5.932660 5.352247 7.578213 38 H 3.678115 5.655551 5.122435 5.609583 3.143102 39 H 4.679322 7.269666 3.373134 7.411563 4.271884 40 H 4.997352 8.505797 2.161842 9.976029 6.280257 41 H 5.756645 9.426391 2.144062 9.831602 5.516537 42 H 1.081221 6.931540 5.128237 8.198163 3.147717 43 H 7.601010 1.080640 9.813832 2.947280 8.460979 44 H 3.133524 8.476909 6.176826 8.503723 1.081383 45 H 9.019504 2.730974 11.340577 2.164020 9.448708 46 H 7.351874 4.035939 8.845543 2.145650 7.018535 47 H 10.754768 5.070997 13.190497 3.407457 10.803969 48 H 9.422075 5.897060 11.138266 3.408126 8.776414 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136425 8.072412 7.514957 8.387775 33 H 5.721137 4.944254 6.821106 6.181822 7.024350 34 H 7.062258 6.492091 8.281289 7.799395 8.611960 35 H 6.220048 4.672076 7.159062 5.857719 7.008471 36 H 7.680662 6.352801 8.737940 7.591602 8.703922 37 H 6.509322 5.543261 7.605429 6.793143 7.733970 38 H 6.934315 5.261442 7.787770 6.337018 7.532072 39 H 8.798636 7.011794 9.683940 8.086961 9.371952 40 H 11.143497 10.233299 12.379586 11.563786 12.577505 41 H 11.211139 9.483315 12.144318 10.562413 11.853846 42 H 9.180958 8.514041 10.297808 9.706111 10.541670 43 H 2.920383 4.319173 4.255577 5.319340 5.297542 44 H 9.627772 8.153041 10.338850 8.975462 10.043436 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341358 3.261745 0.000000 34 H 9.973399 2.603378 1.780094 0.000000 35 H 8.249909 3.058834 4.249795 4.735873 0.000000 36 H 9.982294 2.499365 4.712261 4.526215 1.776515 37 H 9.042475 2.476771 4.853561 4.871833 1.774489 38 H 8.699091 4.031753 2.587878 3.459652 3.476230 39 H 10.520378 4.305862 4.524068 4.585747 3.527382 40 H 13.934711 4.492638 6.144181 4.649095 6.449372 41 H 12.998070 5.792903 6.597532 6.122851 5.550068 42 H 11.814109 4.889316 3.590350 2.545345 6.820980 43 H 6.631977 5.145994 4.654046 5.368056 5.917955 44 H 11.022342 6.955344 4.763076 5.185874 7.106253 45 H 4.580463 6.837747 5.915675 7.074696 6.688168 46 H 4.597401 5.567247 4.465558 5.991587 3.809894 47 H 2.673270 8.950978 7.705396 9.117827 8.180206 48 H 2.674341 8.044097 6.679051 8.328937 6.072640 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977424 4.811925 0.000000 39 H 3.143798 4.689566 2.417419 0.000000 40 H 4.950458 6.148081 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772281 2.500856 4.298288 42 H 6.392275 7.163620 4.507815 5.346317 4.632095 43 H 6.816170 5.599047 6.648972 8.330254 9.345331 44 H 7.241570 8.324756 3.667312 4.655982 7.096510 45 H 7.994213 6.725751 7.455394 9.302779 11.180639 46 H 5.517938 4.926098 4.358882 5.995214 9.476994 47 H 9.725458 8.521590 8.815290 10.740892 13.282385 48 H 7.835132 7.203245 6.429988 8.063335 11.906456 41 42 43 44 45 41 H 0.000000 42 H 6.217317 0.000000 43 H 10.471573 7.594981 0.000000 44 H 5.780923 4.164694 9.283702 0.000000 45 H 11.649241 9.216766 2.258556 10.095809 0.000000 46 H 8.464614 7.965592 4.788849 7.408754 4.295500 47 H 13.195285 11.108152 4.705747 11.263780 2.454263 48 H 10.506721 10.117404 6.341169 8.951063 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758250 0.0625999 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7315535914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2499. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2316 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2499. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000433 -0.000002232 -0.000001646 2 9 0.000000356 -0.000001724 -0.000000424 3 9 -0.000000117 0.000000994 0.000000295 4 8 -0.000000184 0.000001082 0.000000429 5 7 0.000000130 -0.000000830 0.000002122 6 7 0.000000227 0.000000005 -0.000001153 7 7 -0.000000157 0.000000246 0.000002750 8 7 -0.000000026 -0.000000647 0.000003979 9 7 -0.000000179 0.000001910 -0.000000522 10 6 0.000000108 0.000000121 0.000000046 11 6 0.000000078 -0.000000257 -0.000001090 12 6 0.000000144 -0.000000903 0.000001103 13 6 -0.000000087 0.000000285 0.000000132 14 6 -0.000000020 0.000000713 -0.000002114 15 6 0.000000149 -0.000000972 -0.000001158 16 6 0.000000017 -0.000000697 0.000000114 17 6 -0.000000347 0.000001432 0.000000358 18 6 0.000000110 -0.000000918 -0.000001277 19 6 0.000000239 -0.000000391 0.000000098 20 6 -0.000000329 0.000001684 0.000000503 21 6 0.000000061 -0.000001371 0.000003050 22 6 0.000000540 -0.000002088 -0.000001501 23 6 -0.000000280 0.000000777 -0.000000022 24 6 0.000000096 -0.000000259 -0.000001109 25 6 -0.000000265 0.000000076 0.000004084 26 6 0.000000227 -0.000000992 -0.000001255 27 6 -0.000000149 0.000000934 -0.000000721 28 6 0.000000212 -0.000000390 -0.000001093 29 6 -0.000000295 0.000001477 -0.000000562 30 6 -0.000000066 0.000000838 -0.000000797 31 6 -0.000000429 0.000001323 -0.000000551 32 1 0.000000206 -0.000000959 -0.000001498 33 1 0.000000140 -0.000001108 0.000001092 34 1 0.000000287 -0.000001899 0.000000732 35 1 -0.000000187 0.000001536 -0.000001799 36 1 -0.000000120 0.000001165 -0.000002047 37 1 0.000000018 0.000000536 -0.000002979 38 1 -0.000000275 0.000001117 0.000001395 39 1 -0.000000408 0.000002138 0.000000639 40 1 0.000000168 -0.000001134 -0.000000246 41 1 -0.000000511 0.000002584 0.000000674 42 1 0.000000239 -0.000002281 0.000002771 43 1 0.000000579 -0.000002795 -0.000001660 44 1 -0.000000339 0.000000826 0.000004613 45 1 0.000000412 -0.000001880 -0.000001655 46 1 -0.000000212 0.000001402 -0.000000501 47 1 0.000000226 -0.000000888 -0.000001353 48 1 -0.000000423 0.000002415 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004613 RMS 0.000001255 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 0.000000041 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -1.32D-10 DEPred=-5.17D-12 R= 2.56D+01 Trust test= 2.56D+01 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.64835227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529089D-03 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 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 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2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000383 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.199753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709292 2.571363 2 9 0 -3.564330 -1.101372 1.742726 3 9 0 -7.000661 -1.092413 -1.427729 4 8 0 -0.861640 0.273316 -1.259796 5 7 0 -2.120083 2.033935 0.719851 6 7 0 1.546550 -1.026236 0.237136 7 7 0 -1.816543 2.732708 -0.393810 8 7 0 -3.498990 3.732996 0.722351 9 7 0 8.638059 0.955733 -1.671386 10 6 0 -1.551097 -0.214871 -0.139030 11 6 0 -0.886728 -1.567973 0.262913 12 6 0 -1.421546 0.801588 1.018284 13 6 0 -3.028171 -0.455077 -0.473508 14 6 0 -0.802810 -2.519066 -0.932056 15 6 0 0.476090 -1.389267 0.874511 16 6 0 -3.962144 -0.883082 0.470044 17 6 0 -3.505829 -0.255426 -1.770190 18 6 0 2.646855 -0.972239 1.061828 19 6 0 -5.298110 -1.104218 0.181650 20 6 0 -4.838139 -0.464458 -2.111025 21 6 0 -3.125318 2.640835 1.368291 22 6 0 2.399013 -1.310584 2.369015 23 6 0 -5.713736 -0.885733 -1.123060 24 6 0 3.941201 -0.567677 0.495454 25 6 0 -2.673237 3.739747 -0.348570 26 6 0 5.121317 -0.598927 1.252622 27 6 0 4.005399 -0.136982 -0.837284 28 6 0 6.329454 -0.207892 0.701069 29 6 0 5.208879 0.255693 -1.400044 30 6 0 6.380253 0.223354 -0.632133 31 6 0 7.625019 0.627085 -1.205549 32 1 0 -1.531947 -2.012257 1.027370 33 1 0 -0.362448 1.029537 1.164160 34 1 0 -1.834799 0.404887 1.945654 35 1 0 -0.143716 -2.105476 -1.696706 36 1 0 -1.792618 -2.678756 -1.367347 37 1 0 -0.405902 -3.486475 -0.613693 38 1 0 -1.052402 1.228912 -1.322072 39 1 0 -2.797171 0.066020 -2.525147 40 1 0 -5.986652 -1.434893 0.949981 41 1 0 -5.197090 -0.306522 -3.121708 42 1 0 -3.540200 2.262376 2.292240 43 1 0 3.081813 -1.342858 3.205989 44 1 0 -2.693171 4.502176 -1.115181 45 1 0 5.103098 -0.938051 2.283134 46 1 0 3.092996 -0.114376 -1.422587 47 1 0 7.237088 -0.236672 1.294411 48 1 0 5.248614 0.589037 -2.431660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603980 4.267252 6.291343 0.000000 5 N 5.065641 3.600316 6.181116 2.932996 0.000000 6 N 2.560129 5.328559 8.708098 3.119137 4.800193 7 N 5.924187 4.724375 6.525000 2.776757 1.349319 8 N 7.146105 4.941311 6.337911 4.780576 2.188195 9 N 9.347199 12.836906 15.774151 9.533068 11.073308 10 C 3.855041 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094692 6.361180 2.389481 3.834541 12 C 3.663290 2.955943 6.379400 2.404624 1.447652 13 C 5.009705 2.369991 4.134902 2.417160 2.905841 14 C 3.915606 4.097598 6.379216 2.812165 5.019345 15 C 1.747907 4.142666 7.828809 3.018107 4.299110 16 C 5.222583 1.351158 3.588585 3.733997 3.458986 17 C 6.249033 3.613811 3.609941 2.744414 3.655376 18 C 2.535926 6.249730 9.964281 4.387583 5.646037 19 C 6.528529 2.333015 2.342845 4.863911 4.498613 20 C 7.393884 4.108485 2.353237 4.132970 4.652274 21 C 5.946998 3.786429 6.064087 4.199550 1.341379 22 C 1.711330 5.999789 10.139858 5.129216 5.858991 23 C 7.487971 3.588757 1.338550 4.990483 4.983485 24 C 3.976784 7.627156 11.121975 5.182225 6.599841 25 C 7.065189 5.348271 6.575785 4.016013 2.087413 26 C 4.701655 8.713961 12.424579 6.547429 7.723580 27 C 4.970653 8.055265 11.063220 4.902543 6.682745 28 C 6.075740 9.988510 13.527976 7.469163 8.741900 29 C 6.288124 9.417422 12.283771 6.072165 7.833887 30 C 6.762370 10.309684 13.468967 7.269214 8.795555 31 C 8.187134 11.699634 14.728087 8.494203 10.032617 32 H 2.769452 2.339237 6.064690 3.302164 4.100262 33 H 3.273003 3.889417 7.435485 2.587784 2.072561 34 H 3.395230 2.302450 6.348839 3.352500 2.058586 35 H 4.378010 4.953637 6.936595 2.522887 5.184641 36 H 4.785768 3.911477 5.444616 3.097259 5.164599 37 H 3.825235 4.606202 7.062934 3.842027 5.932258 38 H 5.199054 4.597064 6.386040 0.976439 2.440790 39 H 6.456637 4.490666 4.496179 2.321715 3.855016 40 H 6.931660 2.570471 2.607491 5.836680 5.199623 41 H 8.349401 5.192342 2.596162 4.753847 5.450073 42 H 5.850914 3.408423 6.088314 4.873192 2.131038 43 H 2.446998 6.809602 11.099115 6.173012 6.681567 44 H 8.000535 6.350300 7.067643 4.610713 3.128575 45 H 4.433103 8.685795 12.660779 7.042575 7.965608 46 H 4.898827 7.437296 10.140932 3.976928 6.031706 47 H 6.776345 10.845244 14.520876 8.507259 9.645850 48 H 7.111679 9.897019 12.404834 6.229619 8.143553 6 7 8 9 10 6 N 0.000000 7 N 5.083123 0.000000 8 N 6.952927 2.253224 0.000000 9 N 7.606587 10.681223 12.678766 0.000000 10 C 3.224163 2.970454 4.485746 10.370021 0.000000 11 C 2.492987 4.448787 5.927502 10.041522 1.560074 12 C 3.572215 2.424718 3.605066 10.414112 1.545752 13 C 4.664687 3.411212 4.380834 11.812122 1.533402 14 C 3.019113 5.375732 7.006763 10.087163 2.549144 15 C 1.297660 4.884207 6.485522 8.865571 2.552638 16 C 5.515474 4.292294 4.646111 12.912478 2.575000 17 C 5.490905 3.698251 4.703225 12.204536 2.546234 18 C 1.376119 5.980588 7.747638 6.861637 4.431531 19 C 6.845328 5.212914 5.189204 14.208939 3.864438 20 C 6.825958 4.722366 5.238317 13.557954 3.841315 21 C 6.045929 2.196891 1.322757 12.266060 3.592387 22 C 2.313537 6.461603 7.933198 7.770890 4.805647 23 C 7.387937 5.367777 5.444566 14.479836 4.329657 24 C 2.451807 6.695890 8.596727 5.392259 5.540070 25 C 6.392514 1.322913 1.352326 11.723736 4.116079 26 C 3.740691 7.870478 9.662113 4.830555 6.826808 27 C 2.826851 6.505904 8.586329 4.832318 5.600738 28 C 4.874536 8.729442 10.589115 3.508878 7.925207 29 C 4.211455 7.516958 9.613698 3.510407 6.892667 30 C 5.067721 8.575612 10.571265 2.591161 7.958738 31 C 6.462399 9.707505 11.709272 1.162439 9.276177 32 H 3.327739 4.961395 6.080315 10.932578 2.142768 33 H 2.954631 2.728086 4.164346 9.436890 2.158644 34 H 4.049773 3.300329 3.916926 11.093564 2.193284 35 H 2.785948 5.282416 7.155240 9.300066 2.825148 36 H 4.056504 5.498389 6.956228 11.049931 2.763661 37 H 3.254036 6.380948 7.966992 10.131394 3.498595 38 H 3.777747 1.925353 4.054121 9.700602 1.932044 39 H 5.262237 3.551824 4.948283 11.501520 2.706501 40 H 7.577880 6.046857 5.739979 15.048881 4.727425 41 H 7.568124 5.301552 5.829069 13.968109 4.711479 42 H 6.396362 3.225999 2.151505 12.873525 4.000545 43 H 3.357286 7.318653 8.674083 7.742362 5.824548 44 H 7.096994 2.102348 2.148838 11.886268 4.950529 45 H 4.104013 8.277798 9.912146 5.632104 7.118159 46 H 2.444926 5.767829 7.928260 5.652854 4.819255 47 H 5.841529 9.676545 11.460754 3.490058 8.904348 48 H 4.841163 7.659282 9.815948 3.492967 7.220699 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900436 3.069617 0.000000 15 C 1.504414 2.901989 3.869072 2.485099 0.000000 16 C 3.157557 3.097309 1.394914 3.824097 4.485281 17 C 3.565948 3.638283 1.396210 3.623927 4.912812 18 C 3.671426 4.438496 5.901748 4.274159 2.218382 19 C 4.436436 4.399977 2.450150 4.842505 5.822602 20 C 4.739935 4.802973 2.440806 4.679237 6.165203 21 C 4.893589 2.531437 3.603655 6.108209 5.427308 22 C 3.911266 4.569728 6.185964 4.754909 2.436670 23 C 5.068173 5.084811 2.796362 5.178943 6.523633 24 C 4.935946 5.559433 7.037309 5.324598 3.581296 25 C 5.633597 3.473873 4.211666 6.558330 6.141740 26 C 6.165645 6.695178 8.331529 6.599624 4.727128 27 C 5.214506 5.811693 7.050150 5.366766 4.117581 28 C 7.356295 7.822895 9.434293 7.673188 5.973910 29 C 6.576291 7.078761 8.319415 6.637674 5.502616 30 C 7.537836 7.995392 9.434187 7.694623 6.303147 31 C 8.912042 9.317522 10.733006 9.000076 7.713592 32 H 1.094573 2.816025 2.629854 2.151243 2.108008 33 H 2.798960 1.093128 3.462964 4.144952 2.576365 34 H 2.760912 1.090029 2.831257 4.230333 3.115533 35 H 2.163581 4.177923 3.541202 1.090941 2.740123 36 H 2.170765 4.235767 2.696347 1.093023 3.440312 37 H 2.163395 4.699187 4.010651 1.093055 2.718629 38 H 3.219036 2.407517 2.731217 3.776474 3.743812 39 H 3.754065 3.871602 2.129349 3.632917 4.938600 40 H 5.147718 5.083965 3.426218 5.620472 6.463344 41 H 5.623713 5.711583 3.426258 5.385130 7.023324 42 H 5.082387 2.871508 3.911021 6.383696 5.610262 43 H 4.945876 5.446553 7.187403 5.796307 3.496818 44 H 6.481442 4.456799 5.009823 7.273571 6.979411 45 H 6.352646 6.870020 8.599412 6.907735 4.857676 46 H 4.559831 5.213246 6.203670 4.604396 3.708127 47 H 8.296549 8.725031 10.418675 8.649071 6.871381 48 H 7.039591 7.512545 8.569114 6.966266 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636040 6.810996 0.000000 19 C 1.384513 2.782517 7.994660 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731637 4.287561 6.816612 4.489383 4.968122 22 C 6.652305 7.287903 1.372822 8.004551 8.553540 23 C 2.367712 2.385564 8.641799 1.386633 1.385719 24 C 7.909677 7.790308 1.469619 9.260195 9.158668 25 C 4.868466 4.321530 7.245372 5.534897 5.046621 26 C 9.121538 9.147844 2.509727 10.486503 10.512990 27 C 8.108484 7.569867 2.479903 9.408987 8.940795 28 C 10.316310 10.141114 3.778348 11.673621 11.519064 29 C 9.428770 8.737528 3.759335 10.712046 10.097855 30 C 10.459645 9.962883 4.270504 11.781717 11.336336 31 C 11.804684 11.180046 5.699206 13.112169 12.543590 32 H 2.737062 3.848248 4.306415 3.965320 4.814158 33 H 4.134940 4.488028 3.615727 5.466168 5.743750 34 H 2.891693 4.127451 4.771043 4.169368 5.121763 35 H 4.557351 3.838215 4.084241 5.576604 4.990211 36 H 3.362632 2.994979 5.340600 4.143311 3.838147 37 H 4.538612 4.624577 4.295122 5.499219 5.569499 38 H 4.017313 2.902306 4.920625 5.072545 4.221582 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646618 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659555 4.779524 7.089168 4.344973 5.339383 43 H 7.570609 8.327178 2.219003 8.912165 9.579554 44 H 5.755366 4.870752 7.951381 6.316576 5.500912 45 H 9.244941 9.539866 2.743335 10.612680 10.879390 46 H 7.344928 6.609480 2.665949 8.600234 7.968652 47 H 11.248121 11.171500 4.654610 12.614359 12.548306 48 H 9.768577 8.819917 4.627223 10.996813 10.146686 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034224 8.842611 0.000000 24 C 7.809742 2.537811 9.794822 0.000000 25 C 2.087964 7.656293 5.589233 7.938329 0.000000 26 C 8.860949 3.027166 11.096148 1.402481 9.063276 27 C 7.964166 3.773350 9.752121 1.402074 7.737703 28 C 9.897128 4.409801 12.199399 2.423938 9.886053 29 C 9.100078 4.955237 10.985585 2.424430 8.681704 30 C 10.010084 5.216333 12.154655 2.801100 9.716538 31 C 11.236084 6.621420 13.424522 4.229821 10.792458 32 H 4.930144 4.212457 4.835366 5.685516 6.023396 33 H 3.204902 3.814905 6.126656 4.638928 3.869539 34 H 2.645420 4.587727 5.111639 6.034164 4.133730 35 H 6.388397 4.860803 5.730791 4.884357 6.510190 36 H 6.128445 5.779451 4.318538 6.387751 6.558244 37 H 6.990522 4.636657 5.932657 5.352278 7.578217 38 H 3.678118 5.655566 5.122437 5.609564 3.143104 39 H 4.679338 7.269675 3.373134 7.411562 4.271898 40 H 4.997376 8.505791 2.161842 9.976017 6.280274 41 H 5.756669 9.426397 2.144062 9.831604 5.516559 42 H 1.081222 6.931536 5.128267 8.198110 3.147717 43 H 7.601014 1.080640 9.813832 2.947278 8.460990 44 H 3.133524 8.476917 6.176846 8.503672 1.081383 45 H 9.019545 2.730977 11.340582 2.164020 9.448759 46 H 7.351708 4.035935 8.845521 2.145650 7.018349 47 H 10.754764 5.070999 13.190499 3.407457 10.803973 48 H 9.421902 5.897056 11.138245 3.408125 8.776216 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136431 8.072412 7.514963 8.387778 33 H 5.721136 4.944151 6.821088 6.181720 7.024288 34 H 7.062258 6.492016 8.281275 7.799317 8.611911 35 H 6.220032 4.672123 7.159056 5.857765 7.008491 36 H 7.680652 6.352840 8.737939 7.591642 8.703942 37 H 6.509317 5.543344 7.605440 6.793227 7.734020 38 H 6.934324 5.261372 7.787766 6.336945 7.532033 39 H 8.798644 7.011779 9.683944 8.086944 9.371945 40 H 11.143492 10.233277 12.379578 11.563763 12.577488 41 H 11.211146 9.483308 12.144323 10.562406 11.853844 42 H 9.180944 8.513924 10.297773 9.705984 10.541582 43 H 2.920385 4.319167 4.255578 5.319334 5.297538 44 H 9.627770 8.152904 10.338823 8.975308 10.043339 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787854 0.000000 33 H 8.341290 3.261741 0.000000 34 H 9.973344 2.603373 1.780094 0.000000 35 H 8.249932 3.058834 4.249789 4.735871 0.000000 36 H 9.982317 2.499367 4.712255 4.526213 1.776515 37 H 9.042530 2.476768 4.853556 4.871827 1.774490 38 H 8.699046 4.031752 2.587883 3.459652 3.476235 39 H 10.520369 4.305857 4.524072 4.585744 3.527397 40 H 13.934692 4.492631 6.144181 4.649090 6.449382 41 H 12.998068 5.792897 6.597536 6.122847 5.550086 42 H 11.814009 4.889322 3.590343 2.545345 6.820992 43 H 6.631972 5.145994 4.654058 5.368066 5.917943 44 H 11.022229 6.955343 4.763075 5.185873 7.106262 45 H 4.580463 6.837740 5.915716 7.074729 6.688129 46 H 4.597401 5.567256 4.465411 5.991481 3.809978 47 H 2.673269 8.950976 7.705400 9.117831 8.180188 48 H 2.674341 8.044105 6.678921 8.328837 6.072708 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977416 4.811927 0.000000 39 H 3.143791 4.689568 2.417421 0.000000 40 H 4.950467 6.148076 6.050199 4.949954 0.000000 41 H 4.505076 6.273573 4.772284 2.500857 4.298288 42 H 6.392292 7.163627 4.507819 5.346333 4.632125 43 H 6.816164 5.599037 6.648990 8.330264 9.345325 44 H 7.241571 8.324760 3.667312 4.655995 7.096527 45 H 7.994183 6.725708 7.455429 9.302794 11.180640 46 H 5.518000 4.926220 4.358768 5.995186 9.476964 47 H 9.725447 8.521582 8.815302 10.740902 13.282381 48 H 7.835189 7.203357 6.429886 8.063308 11.906426 41 42 43 44 45 41 H 0.000000 42 H 6.217343 0.000000 43 H 10.471579 7.594979 0.000000 44 H 5.780946 4.164694 9.283715 0.000000 45 H 11.649250 9.216801 2.258567 10.095862 0.000000 46 H 8.464601 7.965437 4.788841 7.408561 4.295499 47 H 13.195293 11.108143 4.705750 11.263784 2.454265 48 H 10.506709 10.117240 6.341162 8.950850 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758237 0.0626004 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322872358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000001 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2415 907. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2726 1897. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000565 -0.000002464 -0.000001573 2 9 0.000000276 -0.000001779 -0.000000192 3 9 -0.000000302 0.000000961 0.000000185 4 8 -0.000000308 0.000001092 0.000000513 5 7 -0.000000060 -0.000000699 0.000002436 6 7 -0.000000091 -0.000000422 -0.000001026 7 7 -0.000000271 0.000000379 0.000003094 8 7 -0.000000058 -0.000000970 0.000004069 9 7 -0.000000526 0.000001779 -0.000000421 10 6 -0.000000141 -0.000000077 0.000000324 11 6 0.000000172 -0.000000327 -0.000001344 12 6 0.000000116 -0.000001128 0.000000948 13 6 -0.000000004 0.000000305 0.000000131 14 6 -0.000000081 0.000000905 -0.000002008 15 6 0.000000252 -0.000000513 -0.000001332 16 6 0.000000252 -0.000000499 -0.000000230 17 6 -0.000000200 0.000001456 0.000000517 18 6 0.000000356 -0.000000827 -0.000001215 19 6 -0.000000183 -0.000000430 -0.000000245 20 6 -0.000000343 0.000001698 0.000000412 21 6 0.000000235 -0.000001486 0.000002939 22 6 0.000000324 -0.000001986 -0.000001493 23 6 0.000000066 0.000000758 0.000000519 24 6 0.000000116 -0.000000359 -0.000001077 25 6 -0.000000124 0.000000291 0.000003595 26 6 0.000000220 -0.000000858 -0.000001397 27 6 -0.000000114 0.000000868 -0.000000654 28 6 -0.000000013 -0.000000403 -0.000001199 29 6 -0.000000214 0.000001450 -0.000000536 30 6 -0.000000208 0.000000800 -0.000000744 31 6 0.000000132 0.000001514 -0.000000720 32 1 0.000000336 -0.000001098 -0.000001480 33 1 0.000000146 -0.000001052 0.000001050 34 1 0.000000328 -0.000001807 0.000000780 35 1 -0.000000201 0.000001482 -0.000001812 36 1 -0.000000110 0.000001118 -0.000002057 37 1 0.000000080 0.000000498 -0.000003060 38 1 -0.000000259 0.000001136 0.000001346 39 1 -0.000000433 0.000002171 0.000000556 40 1 0.000000283 -0.000001125 -0.000000200 41 1 -0.000000485 0.000002603 0.000000652 42 1 0.000000325 -0.000002190 0.000002670 43 1 0.000000597 -0.000002784 -0.000001619 44 1 -0.000000432 0.000000971 0.000004592 45 1 0.000000427 -0.000001867 -0.000001543 46 1 -0.000000245 0.000001404 -0.000000585 47 1 0.000000232 -0.000000886 -0.000001291 48 1 -0.000000428 0.000002396 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004592 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000061 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 1.10D-10 DEPred=-2.20D-11 R=-5.00D+00 Trust test=-5.00D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-5.73000127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42553 0.57447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 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-0.00000 0.00000 -0.00000 -3.14013 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 -0.00000 0.00000 3.13818 D101 -3.13667 -0.00000 -0.00000 0.00000 -0.00000 -3.13667 D102 0.01225 -0.00000 -0.00000 0.00000 -0.00000 0.01224 D103 0.00435 -0.00000 -0.00000 0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 -0.00000 0.00000 -0.00000 -3.12993 D105 3.13753 0.00000 0.00000 -0.00000 0.00000 3.13753 D106 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 -0.00000 0.00000 -0.00350 D108 3.14008 -0.00000 0.00000 -0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 -0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 -0.00000 0.00000 -0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 -0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 -0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.785744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709263 2.571364 2 9 0 -3.564335 -1.101388 1.742719 3 9 0 -7.000653 -1.092418 -1.427750 4 8 0 -0.861640 0.273340 -1.259782 5 7 0 -2.120103 2.033935 0.719874 6 7 0 1.546556 -1.026232 0.237132 7 7 0 -1.816562 2.732720 -0.393779 8 7 0 -3.499031 3.732978 0.722376 9 7 0 8.638078 0.955676 -1.671406 10 6 0 -1.551099 -0.214861 -0.139023 11 6 0 -0.886722 -1.567963 0.262910 12 6 0 -1.421558 0.801590 1.018300 13 6 0 -3.028170 -0.455071 -0.473508 14 6 0 -0.802800 -2.519045 -0.932067 15 6 0 0.476095 -1.389254 0.874509 16 6 0 -3.962145 -0.883089 0.470036 17 6 0 -3.505824 -0.255411 -1.770191 18 6 0 2.646860 -0.972229 1.061826 19 6 0 -5.298108 -1.104229 0.181635 20 6 0 -4.838131 -0.464446 -2.111032 21 6 0 -3.125351 2.640816 1.368310 22 6 0 2.399014 -1.310559 2.369016 23 6 0 -5.713730 -0.885735 -1.123074 24 6 0 3.941208 -0.567678 0.495450 25 6 0 -2.673270 3.739748 -0.348538 26 6 0 5.121317 -0.598883 1.252633 27 6 0 4.005418 -0.137040 -0.837306 28 6 0 6.329456 -0.207863 0.701076 29 6 0 5.208901 0.255621 -1.400070 30 6 0 6.380267 0.223325 -0.632145 31 6 0 7.625036 0.627041 -1.205564 32 1 0 -1.531938 -2.012257 1.027363 33 1 0 -0.362461 1.029547 1.164179 34 1 0 -1.834809 0.404881 1.945666 35 1 0 -0.143712 -2.105443 -1.696717 36 1 0 -1.792607 -2.678740 -1.367357 37 1 0 -0.405881 -3.486453 -0.613714 38 1 0 -1.052408 1.228936 -1.322051 39 1 0 -2.797164 0.066045 -2.525142 40 1 0 -5.986651 -1.434914 0.949961 41 1 0 -5.197079 -0.306504 -3.121715 42 1 0 -3.540236 2.262345 2.292252 43 1 0 3.081812 -1.342828 3.205992 44 1 0 -2.693206 4.502183 -1.115144 45 1 0 5.103089 -0.937959 2.283160 46 1 0 3.093022 -0.114467 -1.422620 47 1 0 7.237083 -0.236608 1.294430 48 1 0 5.248645 0.588920 -2.431700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603968 4.267252 6.291342 0.000000 5 N 5.065623 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328569 8.708100 3.119143 4.800214 7 N 5.924169 4.724375 6.524997 2.776759 1.349319 8 N 7.146089 4.941301 6.337890 4.780573 2.188195 9 N 9.347201 12.836925 15.774155 9.533083 11.073361 10 C 3.855031 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663274 2.955944 6.379400 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417160 2.905839 14 C 3.915615 4.097598 6.379213 2.812165 5.019345 15 C 1.747908 4.142671 7.828810 3.018104 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249028 3.613811 3.609941 2.744413 3.655373 18 C 2.535926 6.249739 9.964284 4.387582 5.646051 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393881 4.108485 2.353237 4.132969 4.652270 21 C 5.946982 3.786420 6.064071 4.199547 1.341379 22 C 1.711330 5.999794 10.139860 5.129208 5.858986 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627169 11.121978 5.182230 6.599868 25 C 7.065171 5.348266 6.575772 4.016011 2.087414 26 C 4.701655 8.713968 12.424580 6.547425 7.723582 27 C 4.970654 8.055287 11.063226 4.902566 6.682810 28 C 6.075740 9.988519 13.527977 7.469163 8.741914 29 C 6.288125 9.417445 12.283778 6.072188 7.833956 30 C 6.762371 10.309701 13.468971 7.269226 8.795599 31 C 8.187135 11.699652 14.728092 8.494217 10.032667 32 H 2.769453 2.339242 6.064695 3.302164 4.100263 33 H 3.272985 3.889419 7.435484 2.587782 2.072560 34 H 3.395214 2.302454 6.348842 3.352500 2.058586 35 H 4.378020 4.953635 6.936585 2.522884 5.184639 36 H 4.785775 3.911473 5.444612 3.097265 5.164599 37 H 3.825251 4.606206 7.062936 3.842026 5.932258 38 H 5.199039 4.597064 6.386038 0.976439 2.440790 39 H 6.456630 4.490666 4.496179 2.321715 3.855013 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450068 42 H 5.850901 3.408412 6.088296 4.873188 2.131038 43 H 2.446998 6.809606 11.099116 6.173002 6.681559 44 H 8.000517 6.350295 7.067630 4.610712 3.128576 45 H 4.433103 8.685794 12.660778 7.042563 7.965584 46 H 4.898829 7.437324 10.140942 3.976967 6.031798 47 H 6.776344 10.845249 14.520875 8.507254 9.645850 48 H 7.111680 9.897046 12.404842 6.229652 8.143644 6 7 8 9 10 6 N 0.000000 7 N 5.083143 0.000000 8 N 6.952949 2.253224 0.000000 9 N 7.606587 10.681279 12.678841 0.000000 10 C 3.224172 2.970456 4.485742 10.370038 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572234 2.424718 3.605066 10.414150 1.545752 13 C 4.664692 3.411212 4.380823 11.812134 1.533402 14 C 3.019105 5.375733 7.006757 10.087144 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552638 16 C 5.515480 4.292293 4.646098 12.912492 2.575000 17 C 5.490907 3.698249 4.703210 12.204542 2.546233 18 C 1.376119 5.980600 7.747656 6.861637 4.431535 19 C 6.845334 5.212912 5.189186 14.208950 3.864437 20 C 6.825959 4.722363 5.238298 13.557958 3.841314 21 C 6.045951 2.196891 1.322757 12.266125 3.592383 22 C 2.313537 6.461596 7.933197 7.770892 4.805643 23 C 7.387940 5.367775 5.444546 14.479843 4.329657 24 C 2.451807 6.695915 8.596761 5.392259 5.540079 25 C 6.392535 1.322913 1.352326 11.723806 4.116077 26 C 3.740692 7.870477 9.662121 4.830556 6.826808 27 C 2.826850 6.505973 8.586408 4.832318 5.600762 28 C 4.874536 8.729453 10.589138 3.508879 7.925211 29 C 4.211455 7.517033 9.613786 3.510407 6.892691 30 C 5.067721 8.575657 10.571326 2.591161 7.958752 31 C 6.462399 9.707557 11.709341 1.162439 9.276193 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954656 2.728084 4.164349 9.436933 2.158644 34 H 4.049790 3.300329 3.916926 11.093599 2.193285 35 H 2.785942 5.282415 7.155232 9.300050 2.825146 36 H 4.056499 5.498393 6.956219 11.049915 2.763662 37 H 3.254019 6.380949 7.966988 10.131358 3.498595 38 H 3.777757 1.925354 4.054118 9.700631 1.932045 39 H 5.262237 3.551823 4.948271 11.501525 2.706502 40 H 7.577886 6.046855 5.739961 15.048893 4.727424 41 H 7.568123 5.301549 5.829049 13.968109 4.711478 42 H 6.396383 3.225999 2.151504 12.873590 4.000540 43 H 3.357286 7.318642 8.674080 7.742365 5.824543 44 H 7.097014 2.102349 2.148838 11.886343 4.950528 45 H 4.104016 8.277770 9.912123 5.632104 7.118150 46 H 2.444924 5.767929 7.928367 5.652853 4.819290 47 H 5.841531 9.676541 11.460760 3.490059 8.904347 48 H 4.841162 7.659383 9.816065 3.492967 7.220730 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824096 4.485284 17 C 3.565948 3.638282 1.396210 3.623925 4.912811 18 C 3.671426 4.438508 5.901751 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842503 5.822605 20 C 4.739935 4.802972 2.440806 4.679234 6.165203 21 C 4.893587 2.531437 3.603645 6.108203 5.427312 22 C 3.911266 4.569723 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935946 5.559454 7.037315 5.324589 3.581297 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165646 6.695180 8.331529 6.599628 4.727129 27 C 5.214504 5.811743 7.050167 5.366739 4.117581 28 C 7.356296 7.822905 9.434296 7.673187 5.973910 29 C 6.576289 7.078812 8.319432 6.637646 5.502616 30 C 7.537835 7.995425 9.434197 7.694608 6.303147 31 C 8.912042 9.317558 10.733018 9.000060 7.713593 32 H 1.094573 2.816026 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115537 35 H 2.163581 4.177924 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620470 6.463347 41 H 5.623713 5.711581 3.426257 5.385127 7.023323 42 H 5.082385 2.871508 3.911010 6.383690 5.610266 43 H 4.945876 5.446546 7.187400 5.796312 3.496817 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352650 6.870002 8.599406 6.907753 4.857679 46 H 4.559827 5.213318 6.203694 4.604353 3.708125 47 H 8.296550 8.725031 10.418673 8.649076 6.871382 48 H 7.039588 7.512611 8.569136 6.966228 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810996 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731625 4.287549 6.816630 4.489369 4.968107 22 C 6.652307 7.287899 1.372822 8.004554 8.553537 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909685 7.790310 1.469619 9.260202 9.158669 25 C 4.868458 4.321521 7.245387 5.534887 5.046609 26 C 9.121540 9.147841 2.509727 10.486506 10.512988 27 C 8.108501 7.569877 2.479904 9.409000 8.940801 28 C 10.316315 10.141113 3.778348 11.673626 11.519062 29 C 9.428788 8.737539 3.759335 10.712060 10.097862 30 C 10.459657 9.962888 4.270505 11.781726 11.336339 31 C 11.804698 11.180053 5.699207 13.112180 12.543594 32 H 2.737067 3.848252 4.306414 3.965325 4.814162 33 H 4.134940 4.488026 3.615743 5.466169 5.743748 34 H 2.891696 4.127453 4.771054 4.169371 5.121765 35 H 4.557346 3.838205 4.084241 5.576597 4.990201 36 H 3.362628 2.994980 5.340597 4.143307 3.838146 37 H 4.538615 4.624577 4.295112 5.499223 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646624 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659540 4.779511 7.089188 4.344956 5.339367 43 H 7.570611 8.327174 2.219003 8.912167 9.579551 44 H 5.755359 4.870743 7.951395 6.316566 5.500900 45 H 9.244939 9.539859 2.743336 10.612679 10.879385 46 H 7.344951 6.609496 2.665950 8.600252 7.968663 47 H 11.248123 11.171495 4.654609 12.614361 12.548302 48 H 9.768599 8.819933 4.627223 10.996830 10.146697 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034209 8.842611 0.000000 24 C 7.809775 2.537811 9.794826 0.000000 25 C 2.087964 7.656288 5.589221 7.938360 0.000000 26 C 8.860957 3.027165 11.096148 1.402481 9.063280 27 C 7.964238 3.773352 9.752130 1.402074 7.737780 28 C 9.897149 4.409801 12.199400 2.423938 9.886071 29 C 9.100156 4.955239 10.985595 2.424430 8.681790 30 C 10.010138 5.216334 12.154661 2.801100 9.716593 31 C 11.236144 6.621422 13.424529 4.229821 10.792522 32 H 4.930142 4.212457 4.835371 5.685515 6.023396 33 H 3.204905 3.814901 6.126655 4.638955 3.869540 34 H 2.645420 4.587724 5.111642 6.034184 4.133730 35 H 6.388391 4.860810 5.730781 4.884351 6.510185 36 H 6.128438 5.779454 4.318535 6.387744 6.558242 37 H 6.990519 4.636662 5.932658 5.352259 7.578215 38 H 3.678116 5.655556 5.122436 5.609575 3.143103 39 H 4.679328 7.269669 3.373134 7.411562 4.271890 40 H 4.997362 8.505795 2.161842 9.976025 6.280264 41 H 5.756655 9.426393 2.144062 9.831602 5.516546 42 H 1.081221 6.931539 5.128249 8.198143 3.147717 43 H 7.601011 1.080640 9.813833 2.947279 8.460983 44 H 3.133524 8.476912 6.176834 8.503703 1.081383 45 H 9.019524 2.730975 11.340579 2.164020 9.448732 46 H 7.351805 4.035937 8.845533 2.145650 7.018457 47 H 10.754770 5.070998 13.190498 3.407457 10.803973 48 H 9.422004 5.897058 11.138257 3.408126 8.776332 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136428 8.072412 7.514960 8.387776 33 H 5.721139 4.944212 6.821100 6.181781 7.024326 34 H 7.062260 6.492061 8.281285 7.799364 8.611942 35 H 6.220041 4.672095 7.159059 5.857737 7.008478 36 H 7.680657 6.352817 8.737938 7.591618 8.703929 37 H 6.509318 5.543295 7.605432 6.793177 7.733990 38 H 6.934319 5.261413 7.787769 6.336988 7.532056 39 H 8.798639 7.011787 9.683941 8.086953 9.371949 40 H 11.143496 10.233290 12.379584 11.563777 12.577498 41 H 11.211142 9.483311 12.144319 10.562409 11.853844 42 H 9.180955 8.513993 10.297796 9.706060 10.541636 43 H 2.920384 4.319170 4.255577 5.319337 5.297540 44 H 9.627773 8.152984 10.338841 8.975399 10.043398 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341332 3.261743 0.000000 34 H 9.973378 2.603376 1.780094 0.000000 35 H 8.249918 3.058834 4.249793 4.735872 0.000000 36 H 9.982303 2.499366 4.712259 4.526214 1.776515 37 H 9.042497 2.476770 4.853560 4.871831 1.774490 38 H 8.699073 4.031753 2.587880 3.459652 3.476232 39 H 10.520374 4.305860 4.524069 4.585745 3.527388 40 H 13.934704 4.492636 6.144181 4.649093 6.449376 41 H 12.998069 5.792901 6.597534 6.122849 5.550075 42 H 11.814070 4.889319 3.590347 2.545345 6.820985 43 H 6.631975 5.145994 4.654050 5.368060 5.917950 44 H 11.022297 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837743 5.915695 7.074712 6.688151 46 H 4.597401 5.567251 4.465497 5.991543 3.809929 47 H 2.673270 8.950977 7.705400 9.117831 8.180198 48 H 2.674341 8.044100 6.678998 8.328897 6.072669 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143795 4.689566 2.417420 0.000000 40 H 4.950461 6.148079 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392282 7.163623 4.507817 5.346323 4.632107 43 H 6.816168 5.599044 6.648978 8.330257 9.345329 44 H 7.241571 8.324758 3.667312 4.655988 7.096517 45 H 7.994199 6.725731 7.455409 9.302785 11.180640 46 H 5.517964 4.926149 4.358834 5.995201 9.476982 47 H 9.725452 8.521585 8.815296 10.740896 13.282384 48 H 7.835155 7.203291 6.429946 8.063323 11.906444 41 42 43 44 45 41 H 0.000000 42 H 6.217327 0.000000 43 H 10.471576 7.594980 0.000000 44 H 5.780932 4.164694 9.283707 0.000000 45 H 11.649244 9.216784 2.258561 10.095833 0.000000 46 H 8.464608 7.965528 4.788846 7.408673 4.295500 47 H 13.195288 11.108152 4.705748 11.263784 2.454264 48 H 10.506715 10.117337 6.341166 8.950975 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318181530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1636 1442. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000493 -0.000002312 -0.000001608 2 9 0.000000320 -0.000001729 -0.000000410 3 9 -0.000000204 0.000000981 0.000000248 4 8 -0.000000229 0.000001115 0.000000473 5 7 0.000000123 -0.000000797 0.000002199 6 7 0.000000096 -0.000000148 -0.000001092 7 7 -0.000000240 0.000000250 0.000002888 8 7 -0.000000013 -0.000000740 0.000003939 9 7 -0.000000293 0.000001876 -0.000000491 10 6 0.000000005 0.000000057 0.000000121 11 6 0.000000117 -0.000000280 -0.000001164 12 6 0.000000109 -0.000000976 0.000001037 13 6 -0.000000082 0.000000278 0.000000179 14 6 -0.000000051 0.000000781 -0.000002064 15 6 0.000000188 -0.000000814 -0.000001248 16 6 0.000000149 -0.000000631 0.000000047 17 6 -0.000000290 0.000001440 0.000000409 18 6 0.000000214 -0.000000874 -0.000001221 19 6 0.000000099 -0.000000399 -0.000000027 20 6 -0.000000324 0.000001693 0.000000452 21 6 0.000000117 -0.000001402 0.000003010 22 6 0.000000461 -0.000002061 -0.000001530 23 6 -0.000000157 0.000000766 0.000000185 24 6 0.000000079 -0.000000304 -0.000001103 25 6 -0.000000234 0.000000182 0.000003963 26 6 0.000000247 -0.000000946 -0.000001314 27 6 -0.000000122 0.000000918 -0.000000697 28 6 0.000000143 -0.000000382 -0.000001196 29 6 -0.000000228 0.000001479 -0.000000526 30 6 -0.000000104 0.000000823 -0.000000769 31 6 -0.000000291 0.000001365 -0.000000579 32 1 0.000000246 -0.000001010 -0.000001495 33 1 0.000000151 -0.000001090 0.000001073 34 1 0.000000299 -0.000001866 0.000000757 35 1 -0.000000187 0.000001519 -0.000001809 36 1 -0.000000121 0.000001145 -0.000002055 37 1 0.000000044 0.000000520 -0.000003010 38 1 -0.000000262 0.000001113 0.000001371 39 1 -0.000000418 0.000002149 0.000000605 40 1 0.000000207 -0.000001128 -0.000000229 41 1 -0.000000502 0.000002590 0.000000667 42 1 0.000000266 -0.000002260 0.000002758 43 1 0.000000582 -0.000002794 -0.000001645 44 1 -0.000000371 0.000000862 0.000004619 45 1 0.000000416 -0.000001886 -0.000001611 46 1 -0.000000233 0.000001409 -0.000000529 47 1 0.000000214 -0.000000897 -0.000001338 48 1 -0.000000429 0.000002414 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004619 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000021 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= 1.18D-11 DEPred=-2.79D-11 R=-4.24D-01 Trust test=-4.24D-01 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-9.84042847D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66664 0.33336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 -0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R28 2.06558 0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 0.00000 -0.00000 0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 -0.00000 0.00000 -0.00000 2.61863 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 2.04211 -0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 -0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 0.00000 2.61624 R44 2.05041 0.00000 -0.00000 0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 0.00000 -0.00000 0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 -0.00000 0.00000 -0.00000 1.95649 A7 1.79293 0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 -0.00000 0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 0.00000 1.96870 A17 1.85559 0.00000 -0.00000 0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 -0.00000 0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 0.00000 -0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 -0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 -0.00000 0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 0.00000 0.00000 1.89467 A25 1.94539 0.00000 -0.00000 0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 -0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 0.00000 -0.00000 1.92303 A31 1.93081 0.00000 -0.00000 0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 -0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 -0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 -0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 -0.00000 0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 -0.00000 -0.00000 0.00000 0.00000 2.08240 A40 2.04260 0.00000 0.00000 -0.00000 0.00000 2.04260 A41 2.15818 -0.00000 -0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 -0.00000 0.00000 -0.00000 0.00000 2.13382 A43 2.05497 -0.00000 -0.00000 0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 -0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 -0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 -0.00000 -0.00000 0.00000 -0.00000 2.20659 A48 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 -0.00000 0.00000 2.11096 A50 2.12337 -0.00000 -0.00000 0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 -0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 -0.00000 0.00000 2.12195 A53 2.09411 -0.00000 -0.00000 0.00000 0.00000 2.09411 A54 1.92752 -0.00000 -0.00000 0.00000 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2.07260 -0.00000 -0.00000 0.00000 0.00000 2.07260 A74 2.10114 0.00000 0.00000 -0.00000 0.00000 2.10114 A75 2.09127 -0.00000 -0.00000 0.00000 -0.00000 2.09127 A76 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A77 2.09202 0.00000 -0.00000 0.00000 0.00000 2.09202 A78 2.09107 0.00000 -0.00000 0.00000 -0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 0.00000 2.10040 A80 2.09171 -0.00000 -0.00000 0.00000 -0.00000 2.09171 A81 2.09205 0.00000 0.00000 -0.00000 0.00000 2.09205 A82 2.09450 -0.00000 -0.00000 0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 -0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 -0.00000 0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 -0.00000 0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00441 D4 3.13334 0.00000 -0.00000 -0.00000 -0.00000 3.13333 D5 -2.80375 -0.00000 0.00000 -0.00000 0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 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0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.681664D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709270 2.571365 2 9 0 -3.564334 -1.101383 1.742721 3 9 0 -7.000655 -1.092417 -1.427745 4 8 0 -0.861640 0.273333 -1.259786 5 7 0 -2.120098 2.033935 0.719867 6 7 0 1.546555 -1.026233 0.237134 7 7 0 -1.816557 2.732717 -0.393788 8 7 0 -3.499021 3.732983 0.722367 9 7 0 8.638073 0.955691 -1.671401 10 6 0 -1.551098 -0.214864 -0.139025 11 6 0 -0.886723 -1.567966 0.262911 12 6 0 -1.421555 0.801590 1.018295 13 6 0 -3.028170 -0.455073 -0.473508 14 6 0 -0.802802 -2.519051 -0.932064 15 6 0 0.476094 -1.389257 0.874510 16 6 0 -3.962145 -0.883087 0.470039 17 6 0 -3.505825 -0.255416 -1.770191 18 6 0 2.646859 -0.972231 1.061827 19 6 0 -5.298109 -1.104226 0.181640 20 6 0 -4.838133 -0.464450 -2.111030 21 6 0 -3.125343 2.640821 1.368303 22 6 0 2.399013 -1.310564 2.369016 23 6 0 -5.713731 -0.885734 -1.123070 24 6 0 3.941207 -0.567678 0.495451 25 6 0 -2.673262 3.739747 -0.348549 26 6 0 5.121318 -0.598900 1.252628 27 6 0 4.005412 -0.137020 -0.837299 28 6 0 6.329457 -0.207876 0.701073 29 6 0 5.208895 0.255644 -1.400061 30 6 0 6.380263 0.223332 -0.632142 31 6 0 7.625032 0.627052 -1.205560 32 1 0 -1.531940 -2.012258 1.027366 33 1 0 -0.362458 1.029545 1.164174 34 1 0 -1.834806 0.404884 1.945663 35 1 0 -0.143713 -2.105452 -1.696713 36 1 0 -1.792610 -2.678745 -1.367353 37 1 0 -0.405886 -3.486458 -0.613708 38 1 0 -1.052406 1.228929 -1.322056 39 1 0 -2.797166 0.066038 -2.525143 40 1 0 -5.986651 -1.434908 0.949967 41 1 0 -5.197082 -0.306510 -3.121713 42 1 0 -3.540228 2.262354 2.292248 43 1 0 3.081813 -1.342833 3.205992 44 1 0 -2.693198 4.502180 -1.115156 45 1 0 5.103093 -0.937993 2.283151 46 1 0 3.093014 -0.114435 -1.422609 47 1 0 7.237086 -0.236634 1.294423 48 1 0 5.248635 0.588960 -2.431687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603971 4.267253 6.291342 0.000000 5 N 5.065628 3.600315 6.181113 2.932995 0.000000 6 N 2.560129 5.328567 8.708100 3.119142 4.800209 7 N 5.924174 4.724375 6.524998 2.776758 1.349319 8 N 7.146093 4.941303 6.337894 4.780573 2.188195 9 N 9.347200 12.836920 15.774154 9.533079 11.073347 10 C 3.855034 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663278 2.955944 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915613 4.097599 6.379214 2.812165 5.019345 15 C 1.747907 4.142670 7.828810 3.018105 4.299113 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249029 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646048 19 C 6.528530 2.333015 2.342845 4.863911 4.498611 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946986 3.786422 6.064074 4.199547 1.341379 22 C 1.711330 5.999793 10.139860 5.129210 5.858988 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627166 11.121977 5.182229 6.599861 25 C 7.065176 5.348267 6.575775 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547427 7.723585 27 C 4.970653 8.055281 11.063224 4.902559 6.682790 28 C 6.075740 9.988518 13.527977 7.469164 8.741913 29 C 6.288124 9.417439 12.283776 6.072182 7.833936 30 C 6.762371 10.309697 13.468971 7.269223 8.795587 31 C 8.187135 11.699648 14.728091 8.494214 10.032654 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272990 3.889419 7.435484 2.587783 2.072561 34 H 3.395219 2.302453 6.348841 3.352500 2.058586 35 H 4.378018 4.953636 6.936587 2.522884 5.184639 36 H 4.785773 3.911475 5.444614 3.097263 5.164600 37 H 3.825247 4.606207 7.062937 3.842026 5.932258 38 H 5.199043 4.597064 6.386038 0.976439 2.440789 39 H 6.456632 4.490666 4.496179 2.321715 3.855014 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450069 42 H 5.850905 3.408414 6.088300 4.873189 2.131038 43 H 2.446998 6.809605 11.099116 6.173004 6.681561 44 H 8.000522 6.350296 7.067632 4.610712 3.128576 45 H 4.433103 8.685796 12.660779 7.042568 7.965595 46 H 4.898829 7.437316 10.140939 3.976955 6.031769 47 H 6.776344 10.845249 14.520876 8.507257 9.645854 48 H 7.111680 9.897039 12.404840 6.229642 8.143616 6 7 8 9 10 6 N 0.000000 7 N 5.083138 0.000000 8 N 6.952944 2.253224 0.000000 9 N 7.606587 10.681264 12.678822 0.000000 10 C 3.224170 2.970456 4.485743 10.370033 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572230 2.424718 3.605066 10.414141 1.545752 13 C 4.664691 3.411212 4.380825 11.812131 1.533402 14 C 3.019106 5.375733 7.006758 10.087149 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646101 12.912489 2.575000 17 C 5.490906 3.698250 4.703213 12.204541 2.546233 18 C 1.376119 5.980597 7.747652 6.861637 4.431534 19 C 6.845333 5.212912 5.189190 14.208947 3.864438 20 C 6.825959 4.722364 5.238301 13.557957 3.841314 21 C 6.045946 2.196891 1.322757 12.266109 3.592384 22 C 2.313537 6.461598 7.933198 7.770891 4.805644 23 C 7.387939 5.367775 5.444550 14.479841 4.329657 24 C 2.451807 6.695909 8.596753 5.392259 5.540077 25 C 6.392530 1.322913 1.352326 11.723788 4.116078 26 C 3.740692 7.870481 9.662123 4.830556 6.826809 27 C 2.826851 6.505953 8.586384 4.832318 5.600755 28 C 4.874536 8.729453 10.589136 3.508878 7.925211 29 C 4.211455 7.517011 9.613760 3.510407 6.892685 30 C 5.067721 8.575645 10.571310 2.591161 7.958749 31 C 6.462399 9.707544 11.709324 1.162439 9.276189 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954650 2.728085 4.164348 9.436922 2.158644 34 H 4.049786 3.300329 3.916926 11.093590 2.193285 35 H 2.785944 5.282414 7.155233 9.300054 2.825146 36 H 4.056500 5.498393 6.956221 11.049919 2.763662 37 H 3.254022 6.380948 7.966989 10.131367 3.498595 38 H 3.777755 1.925354 4.054118 9.700623 1.932045 39 H 5.262237 3.551823 4.948273 11.501524 2.706502 40 H 7.577885 6.046855 5.739965 15.048890 4.727424 41 H 7.568123 5.301549 5.829053 13.968109 4.711478 42 H 6.396378 3.225999 2.151504 12.873573 4.000541 43 H 3.357286 7.318644 8.674081 7.742364 5.824544 44 H 7.097010 2.102349 2.148838 11.886324 4.950528 45 H 4.104015 8.277782 9.912136 5.632104 7.118154 46 H 2.444925 5.767897 7.928333 5.652853 4.819279 47 H 5.841530 9.676547 11.460764 3.490059 8.904349 48 H 4.841162 7.659352 9.816029 3.492967 7.220721 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438505 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450150 4.842504 5.822605 20 C 4.739935 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603647 6.108204 5.427311 22 C 3.911266 4.569725 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523634 24 C 4.935946 5.559449 7.037313 5.324591 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165646 6.695182 8.331530 6.599625 4.727128 27 C 5.214504 5.811728 7.050162 5.366747 4.117581 28 C 7.356296 7.822904 9.434296 7.673186 5.973910 29 C 6.576290 7.078797 8.319427 6.637654 5.502616 30 C 7.537835 7.995417 9.434194 7.694611 6.303147 31 C 8.912042 9.317549 10.733015 9.000064 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576369 34 H 2.760914 1.090029 2.831259 4.230335 3.115536 35 H 2.163581 4.177924 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620471 6.463347 41 H 5.623713 5.711582 3.426257 5.385127 7.023323 42 H 5.082386 2.871509 3.911012 6.383691 5.610265 43 H 4.945876 5.446548 7.187401 5.796311 3.496817 44 H 6.481442 4.456799 5.009818 7.273569 6.979413 45 H 6.352648 6.870010 8.599409 6.907745 4.857678 46 H 4.559829 5.213295 6.203687 4.604367 3.708126 47 H 8.296550 8.725034 10.418675 8.649073 6.871381 48 H 7.039589 7.512591 8.569130 6.966239 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287552 6.816626 4.489372 4.968110 22 C 6.652307 7.287900 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790310 1.469619 9.260200 9.158668 25 C 4.868459 4.321522 7.245383 5.534889 5.046611 26 C 9.121540 9.147842 2.509727 10.486506 10.512989 27 C 8.108496 7.569874 2.479904 9.408997 8.940799 28 C 10.316315 10.141113 3.778348 11.673626 11.519063 29 C 9.428783 8.737536 3.759335 10.712056 10.097860 30 C 10.459655 9.962886 4.270505 11.781724 11.336339 31 C 11.804695 11.180051 5.699207 13.112178 12.543593 32 H 2.737067 3.848251 4.306414 3.965324 4.814161 33 H 4.134940 4.488026 3.615739 5.466169 5.743749 34 H 2.891696 4.127453 4.771052 4.169371 5.121765 35 H 4.557347 3.838207 4.084241 5.576599 4.990203 36 H 3.362629 2.994980 5.340598 4.143309 3.838146 37 H 4.538615 4.624577 4.295114 5.499223 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659544 4.779514 7.089183 4.344960 5.339370 43 H 7.570611 8.327175 2.219003 8.912167 9.579552 44 H 5.755360 4.870745 7.951392 6.316568 5.500903 45 H 9.244941 9.539862 2.743336 10.612680 10.879386 46 H 7.344944 6.609491 2.665950 8.600247 7.968659 47 H 11.248123 11.171497 4.654609 12.614361 12.548303 48 H 9.768593 8.819928 4.627223 10.996825 10.146693 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034212 8.842611 0.000000 24 C 7.809767 2.537811 9.794825 0.000000 25 C 2.087964 7.656290 5.589223 7.938352 0.000000 26 C 8.860959 3.027165 11.096148 1.402481 9.063283 27 C 7.964217 3.773351 9.752127 1.402074 7.737757 28 C 9.897147 4.409801 12.199400 2.423938 9.886070 29 C 9.100134 4.955238 10.985592 2.424430 8.681765 30 C 10.010124 5.216334 12.154659 2.801100 9.716579 31 C 11.236129 6.621421 13.424527 4.229821 10.792506 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814902 6.126655 4.638948 3.869540 34 H 2.645420 4.587725 5.111641 6.034179 4.133730 35 H 6.388392 4.860809 5.730784 4.884353 6.510185 36 H 6.128440 5.779453 4.318536 6.387746 6.558242 37 H 6.990520 4.636660 5.932659 5.352263 7.578215 38 H 3.678116 5.655559 5.122436 5.609572 3.143103 39 H 4.679330 7.269670 3.373134 7.411562 4.271891 40 H 4.997365 8.505794 2.161842 9.976023 6.280266 41 H 5.756658 9.426394 2.144062 9.831602 5.516548 42 H 1.081221 6.931538 5.128253 8.198135 3.147717 43 H 7.601012 1.080640 9.813833 2.947279 8.460985 44 H 3.133524 8.476914 6.176837 8.503696 1.081383 45 H 9.019535 2.730976 11.340581 2.164020 9.448745 46 H 7.351775 4.035936 8.845529 2.145650 7.018423 47 H 10.754773 5.070998 13.190499 3.407457 10.803979 48 H 9.421973 5.897057 11.138253 3.408126 8.776297 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387776 33 H 5.721141 4.944194 6.821099 6.181763 7.024316 34 H 7.062261 6.492048 8.281284 7.799350 8.611934 35 H 6.220037 4.672104 7.159057 5.857746 7.008482 36 H 7.680654 6.352824 8.737937 7.591625 8.703933 37 H 6.509315 5.543309 7.605432 6.793191 7.733997 38 H 6.934323 5.261400 7.787770 6.336976 7.532051 39 H 8.798641 7.011784 9.683942 8.086950 9.371948 40 H 11.143495 10.233287 12.379583 11.563773 12.577496 41 H 11.211143 9.483310 12.144320 10.562408 11.853844 42 H 9.180956 8.513973 10.297793 9.706038 10.541623 43 H 2.920385 4.319169 4.255577 5.319336 5.297539 44 H 9.627776 8.152960 10.338840 8.975372 10.043383 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341321 3.261743 0.000000 34 H 9.973369 2.603376 1.780094 0.000000 35 H 8.249921 3.058834 4.249792 4.735872 0.000000 36 H 9.982307 2.499366 4.712258 4.526214 1.776515 37 H 9.042505 2.476770 4.853559 4.871831 1.774490 38 H 8.699067 4.031752 2.587880 3.459652 3.476232 39 H 10.520373 4.305859 4.524070 4.585745 3.527389 40 H 13.934701 4.492636 6.144181 4.649092 6.449378 41 H 12.998068 5.792900 6.597534 6.122849 5.550077 42 H 11.814055 4.889320 3.590347 2.545345 6.820986 43 H 6.631974 5.145994 4.654052 5.368062 5.917949 44 H 11.022280 6.955345 4.763076 5.185874 7.106257 45 H 4.580463 6.837742 5.915705 7.074720 6.688143 46 H 4.597401 5.567253 4.465470 5.991524 3.809945 47 H 2.673269 8.950976 7.705403 9.117833 8.180193 48 H 2.674341 8.044102 6.678974 8.328879 6.072681 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950463 6.148080 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392285 7.163625 4.507817 5.346326 4.632111 43 H 6.816167 5.599042 6.648981 8.330259 9.345329 44 H 7.241571 8.324758 3.667312 4.655989 7.096519 45 H 7.994193 6.725720 7.455417 9.302788 11.180641 46 H 5.517976 4.926171 4.358813 5.995196 9.476977 47 H 9.725449 8.521580 8.815300 10.740898 13.282384 48 H 7.835166 7.203311 6.429928 8.063318 11.906439 41 42 43 44 45 41 H 0.000000 42 H 6.217331 0.000000 43 H 10.471576 7.594980 0.000000 44 H 5.780935 4.164694 9.283709 0.000000 45 H 11.649246 9.216795 2.258563 10.095847 0.000000 46 H 8.464605 7.965499 4.788844 7.408638 4.295500 47 H 13.195290 11.108154 4.705748 11.263790 2.454264 48 H 10.506713 10.117308 6.341164 8.950937 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319344878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3448 3150. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000517 -0.000002310 -0.000001576 2 9 0.000000344 -0.000001746 -0.000000323 3 9 -0.000000201 0.000000982 0.000000239 4 8 -0.000000221 0.000001111 0.000000491 5 7 0.000000021 -0.000000732 0.000002298 6 7 0.000000040 -0.000000195 -0.000001103 7 7 -0.000000178 0.000000230 0.000002853 8 7 -0.000000045 -0.000000870 0.000004038 9 7 -0.000000304 0.000001860 -0.000000492 10 6 -0.000000049 0.000000036 0.000000133 11 6 0.000000114 -0.000000297 -0.000001204 12 6 0.000000126 -0.000001014 0.000001023 13 6 -0.000000062 0.000000276 0.000000217 14 6 -0.000000060 0.000000805 -0.000002053 15 6 0.000000207 -0.000000777 -0.000001286 16 6 0.000000137 -0.000000594 -0.000000114 17 6 -0.000000273 0.000001440 0.000000439 18 6 0.000000240 -0.000000848 -0.000001208 19 6 0.000000057 -0.000000404 -0.000000074 20 6 -0.000000329 0.000001693 0.000000449 21 6 0.000000114 -0.000001372 0.000002974 22 6 0.000000423 -0.000002076 -0.000001507 23 6 -0.000000133 0.000000750 0.000000272 24 6 0.000000100 -0.000000309 -0.000001086 25 6 -0.000000201 0.000000226 0.000003915 26 6 0.000000272 -0.000000920 -0.000001311 27 6 -0.000000110 0.000000912 -0.000000728 28 6 0.000000128 -0.000000342 -0.000001282 29 6 -0.000000131 0.000001464 -0.000000495 30 6 -0.000000063 0.000000831 -0.000000788 31 6 -0.000000384 0.000001345 -0.000000529 32 1 0.000000251 -0.000001020 -0.000001488 33 1 0.000000156 -0.000001087 0.000001066 34 1 0.000000306 -0.000001851 0.000000759 35 1 -0.000000191 0.000001511 -0.000001805 36 1 -0.000000115 0.000001141 -0.000002053 37 1 0.000000050 0.000000519 -0.000003016 38 1 -0.000000263 0.000001138 0.000001358 39 1 -0.000000427 0.000002158 0.000000596 40 1 0.000000224 -0.000001128 -0.000000233 41 1 -0.000000502 0.000002595 0.000000662 42 1 0.000000291 -0.000002243 0.000002705 43 1 0.000000586 -0.000002794 -0.000001642 44 1 -0.000000376 0.000000880 0.000004608 45 1 0.000000406 -0.000001863 -0.000001596 46 1 -0.000000248 0.000001388 -0.000000540 47 1 0.000000192 -0.000000881 -0.000001327 48 1 -0.000000439 0.000002383 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004608 RMS 0.000001252 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 0.000000022 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -2.50D-11 DEPred=-4.68D-12 R= 5.34D+00 Trust test= 5.34D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-8.92301312D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 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 0.000240 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-8.523328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709249 2.571364 2 9 0 -3.564336 -1.101399 1.742713 3 9 0 -7.000649 -1.092420 -1.427762 4 8 0 -0.861641 0.273356 -1.259773 5 7 0 -2.120114 2.033934 0.719889 6 7 0 1.546560 -1.026230 0.237130 7 7 0 -1.816573 2.732728 -0.393758 8 7 0 -3.499056 3.732967 0.722392 9 7 0 8.638089 0.955643 -1.671417 10 6 0 -1.551100 -0.214855 -0.139019 11 6 0 -0.886719 -1.567957 0.262906 12 6 0 -1.421564 0.801591 1.018310 13 6 0 -3.028169 -0.455067 -0.473508 14 6 0 -0.802794 -2.519031 -0.932077 15 6 0 0.476097 -1.389247 0.874506 16 6 0 -3.962144 -0.883094 0.470031 17 6 0 -3.505822 -0.255400 -1.770191 18 6 0 2.646863 -0.972223 1.061825 19 6 0 -5.298107 -1.104236 0.181627 20 6 0 -4.838127 -0.464437 -2.111036 21 6 0 -3.125371 2.640804 1.368322 22 6 0 2.399014 -1.310546 2.369016 23 6 0 -5.713727 -0.885734 -1.123082 24 6 0 3.941213 -0.567679 0.495448 25 6 0 -2.673288 3.739749 -0.348517 26 6 0 5.121314 -0.598848 1.252642 27 6 0 4.005431 -0.137085 -0.837322 28 6 0 6.329456 -0.207836 0.701083 29 6 0 5.208917 0.255567 -1.400088 30 6 0 6.380275 0.223307 -0.632152 31 6 0 7.625046 0.627014 -1.205573 32 1 0 -1.531934 -2.012259 1.027357 33 1 0 -0.362469 1.029551 1.164191 34 1 0 -1.834815 0.404875 1.945674 35 1 0 -0.143709 -2.105422 -1.696725 36 1 0 -1.792601 -2.678729 -1.367365 37 1 0 -0.405869 -3.486439 -0.613731 38 1 0 -1.052411 1.228951 -1.322037 39 1 0 -2.797162 0.066064 -2.525138 40 1 0 -5.986649 -1.434928 0.949950 41 1 0 -5.197074 -0.306489 -3.121718 42 1 0 -3.540259 2.262325 2.292260 43 1 0 3.081811 -1.342814 3.205993 44 1 0 -2.693226 4.502189 -1.115118 45 1 0 5.103081 -0.937886 2.283182 46 1 0 3.093041 -0.114538 -1.422646 47 1 0 7.237077 -0.236553 1.294447 48 1 0 5.248666 0.588832 -2.431730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603961 4.267252 6.291342 0.000000 5 N 5.065613 3.600314 6.181110 2.932994 0.000000 6 N 2.560129 5.328573 8.708101 3.119147 4.800226 7 N 5.924158 4.724375 6.524996 2.776759 1.349319 8 N 7.146079 4.941296 6.337876 4.780569 2.188195 9 N 9.347201 12.836935 15.774158 9.533092 11.073392 10 C 3.855025 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094696 6.361182 2.389480 3.834543 12 C 3.663264 2.955944 6.379399 2.404622 1.447652 13 C 5.009696 2.369991 4.134902 2.417159 2.905837 14 C 3.915621 4.097597 6.379211 2.812165 5.019345 15 C 1.747908 4.142673 7.828811 3.018102 4.299115 16 C 5.222580 1.351158 3.588586 3.733996 3.458982 17 C 6.249025 3.613811 3.609941 2.744413 3.655371 18 C 2.535927 6.249743 9.964285 4.387583 5.646058 19 C 6.528529 2.333015 2.342845 4.863910 4.498608 20 C 7.393880 4.108485 2.353237 4.132969 4.652267 21 C 5.946973 3.786416 6.064060 4.199544 1.341379 22 C 1.711330 5.999795 10.139860 5.129203 5.858983 23 C 7.487970 3.588757 1.338551 4.990482 4.983478 24 C 3.976784 7.627175 11.121980 5.182234 6.599883 25 C 7.065161 5.348264 6.575765 4.016010 2.087414 26 C 4.701655 8.713969 12.424579 6.547421 7.723578 27 C 4.970655 8.055300 11.063231 4.902582 6.682854 28 C 6.075740 9.988522 13.527977 7.469162 8.741918 29 C 6.288126 9.417458 12.283783 6.072205 7.834002 30 C 6.762372 10.309710 13.468974 7.269234 8.795624 31 C 8.187136 11.699662 14.728095 8.494226 10.032696 32 H 2.769454 2.339244 6.064698 3.302164 4.100264 33 H 3.272974 3.889420 7.435484 2.587781 2.072560 34 H 3.395205 2.302456 6.348843 3.352500 2.058586 35 H 4.378027 4.953634 6.936579 2.522882 5.184638 36 H 4.785779 3.911471 5.444611 3.097268 5.164600 37 H 3.825261 4.606208 7.062938 3.842025 5.932259 38 H 5.199030 4.597064 6.386038 0.976439 2.440789 39 H 6.456627 4.490666 4.496179 2.321715 3.855011 40 H 6.931662 2.570470 2.607493 5.836679 5.199618 41 H 8.349396 5.192342 2.596162 4.753845 5.450065 42 H 5.850893 3.408405 6.088283 4.873185 2.131038 43 H 2.446997 6.809607 11.099117 6.172997 6.681555 44 H 8.000507 6.350294 7.067622 4.610711 3.128576 45 H 4.433104 8.685791 12.660776 7.042552 7.965560 46 H 4.898830 7.437342 10.140949 3.976996 6.031863 47 H 6.776344 10.845249 14.520874 8.507249 9.645841 48 H 7.111681 9.897064 12.404849 6.229676 8.143706 6 7 8 9 10 6 N 0.000000 7 N 5.083154 0.000000 8 N 6.952962 2.253224 0.000000 9 N 7.606586 10.681311 12.678886 0.000000 10 C 3.224177 2.970457 4.485739 10.370047 0.000000 11 C 2.492986 4.448790 5.927497 10.041520 1.560074 12 C 3.572245 2.424718 3.605066 10.414172 1.545752 13 C 4.664696 3.411212 4.380815 11.812141 1.533402 14 C 3.019100 5.375734 7.006752 10.087133 2.549144 15 C 1.297660 4.884210 6.485526 8.865571 2.552637 16 C 5.515483 4.292293 4.646090 12.912500 2.575000 17 C 5.490909 3.698248 4.703199 12.204547 2.546233 18 C 1.376119 5.980605 7.747667 6.861638 4.431537 19 C 6.845336 5.212911 5.189176 14.208956 3.864437 20 C 6.825960 4.722362 5.238284 13.557961 3.841314 21 C 6.045964 2.196891 1.322757 12.266164 3.592380 22 C 2.313537 6.461591 7.933197 7.770893 4.805640 23 C 7.387941 5.367774 5.444533 14.479847 4.329656 24 C 2.451807 6.695929 8.596782 5.392259 5.540084 25 C 6.392547 1.322913 1.352326 11.723846 4.116076 26 C 3.740694 7.870470 9.662120 4.830556 6.826806 27 C 2.826849 6.506020 8.586462 4.832317 5.600778 28 C 4.874537 8.729455 10.589146 3.508879 7.925211 29 C 4.211454 7.517082 9.613845 3.510406 6.892707 30 C 5.067721 8.575683 10.571361 2.591161 7.958761 31 C 6.462399 9.707587 11.709382 1.162439 9.276203 32 H 3.327737 4.961400 6.080311 10.932574 2.142769 33 H 2.954670 2.728083 4.164351 9.436959 2.158644 34 H 4.049800 3.300329 3.916926 11.093620 2.193286 35 H 2.785940 5.282413 7.155226 9.300040 2.825144 36 H 4.056495 5.498396 6.956214 11.049905 2.763664 37 H 3.254008 6.380949 7.966984 10.131336 3.498595 38 H 3.777763 1.925355 4.054116 9.700647 1.932045 39 H 5.262238 3.551822 4.948261 11.501529 2.706502 40 H 7.577888 6.046855 5.739951 15.048899 4.727424 41 H 7.568124 5.301547 5.829035 13.968110 4.711478 42 H 6.396396 3.225999 2.151504 12.873629 4.000536 43 H 3.357286 7.318635 8.674079 7.742367 5.824540 44 H 7.097026 2.102349 2.148838 11.886386 4.950527 45 H 4.104019 8.277742 9.912098 5.632104 7.118142 46 H 2.444921 5.768001 7.928443 5.652852 4.819315 47 H 5.841532 9.676530 11.460754 3.490060 8.904344 48 H 4.841160 7.659453 9.816145 3.492966 7.220752 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901994 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394913 3.824094 4.485285 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438514 5.901753 4.274154 2.218382 19 C 4.436438 4.399977 2.450151 4.842502 5.822606 20 C 4.739935 4.802971 2.440806 4.679233 6.165202 21 C 4.893585 2.531437 3.603638 6.108200 5.427314 22 C 3.911266 4.569720 6.185960 4.754916 2.436670 23 C 5.068175 5.084809 2.796361 5.178939 6.523634 24 C 4.935945 5.559466 7.037318 5.324585 3.581297 25 C 5.633596 3.473874 4.211656 6.558325 6.141743 26 C 6.165648 6.695177 8.331528 6.599633 4.727130 27 C 5.214502 5.811777 7.050178 5.366719 4.117580 28 C 7.356297 7.822908 9.434296 7.673188 5.973911 29 C 6.576288 7.078846 8.319443 6.637627 5.502615 30 C 7.537835 7.995444 9.434203 7.694599 6.303147 31 C 8.912041 9.317580 10.733025 9.000049 7.713592 32 H 1.094573 2.816028 2.629860 2.151242 2.108007 33 H 2.798965 1.093128 3.462963 4.144957 2.576372 34 H 2.760917 1.090029 2.831261 4.230336 3.115540 35 H 2.163581 4.177924 3.541192 1.090941 2.740127 36 H 2.170765 4.235769 2.696346 1.093023 3.440312 37 H 2.163395 4.699190 4.010653 1.093056 2.718626 38 H 3.219036 2.407516 2.731216 3.776473 3.743808 39 H 3.754065 3.871601 2.129349 3.632914 4.938597 40 H 5.147720 5.083964 3.426217 5.620469 6.463349 41 H 5.623713 5.711580 3.426257 5.385126 7.023322 42 H 5.082383 2.871509 3.911002 6.383685 5.610269 43 H 4.945875 5.446542 7.187398 5.796315 3.496817 44 H 6.481442 4.456799 5.009814 7.273567 6.979415 45 H 6.352653 6.869983 8.599400 6.907769 4.857682 46 H 4.559824 5.213368 6.203711 4.604321 3.708124 47 H 8.296552 8.725025 10.418671 8.649083 6.871383 48 H 7.039585 7.512657 8.569152 6.966200 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636049 6.810997 0.000000 19 C 1.384513 2.782517 7.994668 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731618 4.287540 6.816640 4.489360 4.968097 22 C 6.652307 7.287897 1.372822 8.004555 8.553536 23 C 2.367712 2.385564 8.641803 1.386632 1.385719 24 C 7.909690 7.790312 1.469619 9.260205 9.158670 25 C 4.868454 4.321514 7.245395 5.534882 5.046601 26 C 9.121540 9.147839 2.509727 10.486507 10.512986 27 C 8.108512 7.569885 2.479904 9.409009 8.940807 28 C 10.316317 10.141112 3.778348 11.673627 11.519061 29 C 9.428799 8.737547 3.759335 10.712069 10.097868 30 C 10.459664 9.962891 4.270505 11.781732 11.336342 31 C 11.804705 11.180057 5.699207 13.112186 12.543597 32 H 2.737070 3.848254 4.306414 3.965328 4.814164 33 H 4.134940 4.488024 3.615751 5.466169 5.743747 34 H 2.891698 4.127454 4.771061 4.169373 5.121766 35 H 4.557342 3.838200 4.084242 5.576593 4.990195 36 H 3.362626 2.994982 5.340596 4.143305 3.838146 37 H 4.538617 4.624577 4.295106 5.499225 5.569500 38 H 4.017312 2.902304 4.920629 5.072544 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865870 8.646626 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659531 4.779501 7.089199 4.344944 5.339355 43 H 7.570610 8.327171 2.219003 8.912168 9.579550 44 H 5.755356 4.870738 7.951403 6.316562 5.500893 45 H 9.244935 9.539854 2.743337 10.612677 10.879381 46 H 7.344967 6.609509 2.665950 8.600264 7.968672 47 H 11.248121 11.171492 4.654609 12.614360 12.548299 48 H 9.768614 8.819945 4.627223 10.996842 10.146705 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034198 8.842611 0.000000 24 C 7.809794 2.537812 9.794828 0.000000 25 C 2.087964 7.656285 5.589214 7.938377 0.000000 26 C 8.860956 3.027165 11.096147 1.402481 9.063275 27 C 7.964287 3.773353 9.752136 1.402074 7.737833 28 C 9.897157 4.409801 12.199400 2.423938 9.886075 29 C 9.100209 4.955241 10.985601 2.424430 8.681847 30 C 10.010170 5.216335 12.154664 2.801100 9.716626 31 C 11.236181 6.621423 13.424532 4.229822 10.792560 32 H 4.930141 4.212457 4.835373 5.685514 6.023397 33 H 3.204907 3.814898 6.126654 4.638970 3.869540 34 H 2.645420 4.587722 5.111643 6.034195 4.133731 35 H 6.388386 4.860815 5.730776 4.884349 6.510181 36 H 6.128433 5.779456 4.318533 6.387741 6.558241 37 H 6.990517 4.636664 5.932660 5.352248 7.578213 38 H 3.678114 5.655550 5.122436 5.609582 3.143102 39 H 4.679321 7.269666 3.373134 7.411563 4.271883 40 H 4.997353 8.505796 2.161842 9.976028 6.280260 41 H 5.756644 9.426391 2.144062 9.831602 5.516537 42 H 1.081222 6.931540 5.128236 8.198163 3.147717 43 H 7.601010 1.080640 9.813832 2.947280 8.460978 44 H 3.133524 8.476909 6.176828 8.503721 1.081383 45 H 9.019501 2.730974 11.340577 2.164021 9.448704 46 H 7.351874 4.035939 8.845543 2.145650 7.018535 47 H 10.754765 5.070997 13.190496 3.407457 10.803964 48 H 9.422074 5.897060 11.138266 3.408126 8.776412 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136425 8.072412 7.514957 8.387775 33 H 5.721135 4.944254 6.821104 6.181822 7.024349 34 H 7.062257 6.492092 8.281288 7.799395 8.611960 35 H 6.220049 4.672075 7.159063 5.857718 7.008471 36 H 7.680662 6.352801 8.737940 7.591602 8.703922 37 H 6.509323 5.543260 7.605430 6.793142 7.733971 38 H 6.934313 5.261441 7.787768 6.337017 7.532070 39 H 8.798636 7.011795 9.683939 8.086961 9.371952 40 H 11.143496 10.233299 12.379586 11.563786 12.577504 41 H 11.211139 9.483315 12.144317 10.562413 11.853845 42 H 9.180956 8.514041 10.297806 9.706110 10.541668 43 H 2.920383 4.319173 4.255578 5.319340 5.297542 44 H 9.627767 8.153038 10.338845 8.975459 10.043432 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872708 1.084750 3.408245 2.158093 48 H 3.873164 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341356 3.261745 0.000000 34 H 9.973398 2.603378 1.780094 0.000000 35 H 8.249909 3.058834 4.249794 4.735873 0.000000 36 H 9.982294 2.499365 4.712261 4.526215 1.776515 37 H 9.042476 2.476771 4.853561 4.871833 1.774489 38 H 8.699089 4.031753 2.587877 3.459651 3.476230 39 H 10.520377 4.305862 4.524068 4.585746 3.527383 40 H 13.934710 4.492638 6.144181 4.649094 6.449372 41 H 12.998070 5.792903 6.597532 6.122850 5.550069 42 H 11.814107 4.889317 3.590351 2.545345 6.820980 43 H 6.631977 5.145994 4.654046 5.368057 5.917955 44 H 11.022337 6.955345 4.763076 5.185874 7.106252 45 H 4.580462 6.837747 5.915673 7.074695 6.688169 46 H 4.597401 5.567247 4.465559 5.991588 3.809893 47 H 2.673270 8.950978 7.705393 9.117825 8.180207 48 H 2.674341 8.044096 6.679051 8.328937 6.072639 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977424 4.811924 0.000000 39 H 3.143799 4.689567 2.417420 0.000000 40 H 4.950458 6.148081 6.050197 4.949954 0.000000 41 H 4.505077 6.273574 4.772281 2.500856 4.298288 42 H 6.392275 7.163621 4.507815 5.346315 4.632095 43 H 6.816170 5.599047 6.648971 8.330254 9.345330 44 H 7.241570 8.324756 3.667312 4.655982 7.096513 45 H 7.994214 6.725753 7.455391 9.302779 11.180638 46 H 5.517937 4.926096 4.358882 5.995214 9.476994 47 H 9.725459 8.521592 8.815288 10.740892 13.282384 48 H 7.835131 7.203244 6.429988 8.063335 11.906455 41 42 43 44 45 41 H 0.000000 42 H 6.217315 0.000000 43 H 10.471573 7.594982 0.000000 44 H 5.780924 4.164694 9.283702 0.000000 45 H 11.649241 9.216764 2.258556 10.095804 0.000000 46 H 8.464615 7.965593 4.788850 7.408753 4.295500 47 H 13.195284 11.108149 4.705747 11.263774 2.454263 48 H 10.506721 10.117404 6.341169 8.951060 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758249 0.0625999 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7315985070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1636 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3079 1982. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000435 -0.000002217 -0.000001615 2 9 0.000000369 -0.000001735 -0.000000357 3 9 -0.000000092 0.000000997 0.000000299 4 8 -0.000000175 0.000001035 0.000000431 5 7 0.000000016 -0.000000747 0.000002182 6 7 0.000000218 0.000000008 -0.000001184 7 7 -0.000000068 0.000000220 0.000002688 8 7 -0.000000026 -0.000000743 0.000004126 9 7 -0.000000193 0.000001900 -0.000000510 10 6 0.000000092 0.000000115 0.000000042 11 6 0.000000064 -0.000000281 -0.000001110 12 6 0.000000172 -0.000000920 0.000001123 13 6 -0.000000073 0.000000287 0.000000119 14 6 -0.000000021 0.000000718 -0.000002127 15 6 0.000000169 -0.000000973 -0.000001163 16 6 -0.000000030 -0.000000681 0.000000004 17 6 -0.000000328 0.000001425 0.000000387 18 6 0.000000096 -0.000000905 -0.000001294 19 6 0.000000241 -0.000000389 0.000000088 20 6 -0.000000333 0.000001683 0.000000513 21 6 0.000000023 -0.000001351 0.000003047 22 6 0.000000531 -0.000002112 -0.000001473 23 6 -0.000000295 0.000000769 0.000000014 24 6 0.000000126 -0.000000254 -0.000001076 25 6 -0.000000263 0.000000070 0.000004048 26 6 0.000000212 -0.000001002 -0.000001232 27 6 -0.000000170 0.000000934 -0.000000746 28 6 0.000000194 -0.000000410 -0.000001022 29 6 -0.000000334 0.000001482 -0.000000600 30 6 -0.000000057 0.000000843 -0.000000803 31 6 -0.000000358 0.000001352 -0.000000597 32 1 0.000000214 -0.000000953 -0.000001497 33 1 0.000000144 -0.000001108 0.000001097 34 1 0.000000291 -0.000001884 0.000000716 35 1 -0.000000194 0.000001530 -0.000001790 36 1 -0.000000109 0.000001169 -0.000002039 37 1 0.000000015 0.000000540 -0.000002976 38 1 -0.000000288 0.000001153 0.000001383 39 1 -0.000000407 0.000002139 0.000000637 40 1 0.000000174 -0.000001132 -0.000000253 41 1 -0.000000516 0.000002586 0.000000661 42 1 0.000000270 -0.000002255 0.000002705 43 1 0.000000582 -0.000002799 -0.000001661 44 1 -0.000000335 0.000000844 0.000004588 45 1 0.000000412 -0.000001878 -0.000001673 46 1 -0.000000212 0.000001402 -0.000000499 47 1 0.000000241 -0.000000892 -0.000001346 48 1 -0.000000425 0.000002419 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004588 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000040 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= -8.05D-11 DEPred=-8.52D-12 R= 9.44D+00 Trust test= 9.44D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.74189591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 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R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 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0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00001 0.00001 -3.12992 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14008 D109 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 -0.00001 -0.00001 3.13215 D112 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.276068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709289 2.571363 2 9 0 -3.564331 -1.101372 1.742726 3 9 0 -7.000661 -1.092414 -1.427730 4 8 0 -0.861640 0.273317 -1.259796 5 7 0 -2.120084 2.033936 0.719852 6 7 0 1.546550 -1.026235 0.237136 7 7 0 -1.816544 2.732708 -0.393810 8 7 0 -3.498991 3.732996 0.722352 9 7 0 8.638059 0.955731 -1.671387 10 6 0 -1.551097 -0.214871 -0.139030 11 6 0 -0.886727 -1.567973 0.262913 12 6 0 -1.421547 0.801588 1.018284 13 6 0 -3.028171 -0.455077 -0.473508 14 6 0 -0.802810 -2.519066 -0.932055 15 6 0 0.476090 -1.389266 0.874512 16 6 0 -3.962144 -0.883082 0.470043 17 6 0 -3.505829 -0.255426 -1.770191 18 6 0 2.646855 -0.972239 1.061828 19 6 0 -5.298110 -1.104219 0.181649 20 6 0 -4.838138 -0.464458 -2.111026 21 6 0 -3.125319 2.640835 1.368291 22 6 0 2.399013 -1.310582 2.369015 23 6 0 -5.713735 -0.885733 -1.123061 24 6 0 3.941201 -0.567677 0.495454 25 6 0 -2.673239 3.739747 -0.348569 26 6 0 5.121318 -0.598928 1.252621 27 6 0 4.005399 -0.136982 -0.837284 28 6 0 6.329455 -0.207893 0.701069 29 6 0 5.208880 0.255693 -1.400044 30 6 0 6.380253 0.223353 -0.632134 31 6 0 7.625019 0.627083 -1.205549 32 1 0 -1.531947 -2.012257 1.027370 33 1 0 -0.362448 1.029538 1.164161 34 1 0 -1.834799 0.404888 1.945654 35 1 0 -0.143716 -2.105476 -1.696706 36 1 0 -1.792618 -2.678755 -1.367346 37 1 0 -0.405901 -3.486474 -0.613693 38 1 0 -1.052402 1.228913 -1.322072 39 1 0 -2.797170 0.066020 -2.525147 40 1 0 -5.986652 -1.434893 0.949980 41 1 0 -5.197089 -0.306523 -3.121709 42 1 0 -3.540201 2.262376 2.292240 43 1 0 3.081813 -1.342855 3.205989 44 1 0 -2.693173 4.502176 -1.115181 45 1 0 5.103099 -0.938053 2.283133 46 1 0 3.092997 -0.114375 -1.422587 47 1 0 7.237088 -0.236674 1.294410 48 1 0 5.248614 0.589038 -2.431661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603979 4.267253 6.291343 0.000000 5 N 5.065640 3.600316 6.181116 2.932996 0.000000 6 N 2.560129 5.328560 8.708098 3.119137 4.800194 7 N 5.924187 4.724375 6.524999 2.776757 1.349319 8 N 7.146104 4.941311 6.337912 4.780577 2.188195 9 N 9.347199 12.836906 15.774151 9.533068 11.073310 10 C 3.855041 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094692 6.361180 2.389481 3.834541 12 C 3.663290 2.955943 6.379400 2.404624 1.447652 13 C 5.009705 2.369991 4.134902 2.417160 2.905841 14 C 3.915606 4.097598 6.379215 2.812165 5.019346 15 C 1.747907 4.142666 7.828809 3.018107 4.299110 16 C 5.222583 1.351158 3.588585 3.733997 3.458986 17 C 6.249033 3.613811 3.609941 2.744414 3.655377 18 C 2.535926 6.249730 9.964281 4.387583 5.646038 19 C 6.528529 2.333015 2.342845 4.863911 4.498613 20 C 7.393884 4.108485 2.353237 4.132970 4.652274 21 C 5.946997 3.786429 6.064087 4.199551 1.341379 22 C 1.711330 5.999789 10.139859 5.129216 5.858991 23 C 7.487971 3.588757 1.338550 4.990483 4.983485 24 C 3.976784 7.627157 11.121975 5.182225 6.599843 25 C 7.065188 5.348270 6.575785 4.016013 2.087413 26 C 4.701655 8.713962 12.424579 6.547429 7.723582 27 C 4.970653 8.055266 11.063219 4.902543 6.682746 28 C 6.075740 9.988511 13.527976 7.469163 8.741902 29 C 6.288124 9.417423 12.283771 6.072165 7.833889 30 C 6.762370 10.309685 13.468967 7.269214 8.795556 31 C 8.187134 11.699634 14.728087 8.494203 10.032619 32 H 2.769452 2.339237 6.064690 3.302164 4.100262 33 H 3.273002 3.889417 7.435485 2.587784 2.072561 34 H 3.395229 2.302450 6.348839 3.352500 2.058586 35 H 4.378010 4.953637 6.936594 2.522887 5.184641 36 H 4.785769 3.911477 5.444616 3.097259 5.164599 37 H 3.825236 4.606202 7.062934 3.842027 5.932258 38 H 5.199054 4.597064 6.386039 0.976439 2.440790 39 H 6.456637 4.490666 4.496179 2.321715 3.855016 40 H 6.931660 2.570471 2.607491 5.836680 5.199623 41 H 8.349401 5.192342 2.596162 4.753846 5.450073 42 H 5.850913 3.408423 6.088315 4.873192 2.131038 43 H 2.446998 6.809602 11.099115 6.173011 6.681567 44 H 8.000534 6.350299 7.067643 4.610713 3.128575 45 H 4.433103 8.685796 12.660779 7.042576 7.965609 46 H 4.898827 7.437296 10.140932 3.976928 6.031707 47 H 6.776345 10.845245 14.520876 8.507259 9.645852 48 H 7.111679 9.897019 12.404833 6.229619 8.143554 6 7 8 9 10 6 N 0.000000 7 N 5.083124 0.000000 8 N 6.952927 2.253224 0.000000 9 N 7.606587 10.681226 12.678769 0.000000 10 C 3.224163 2.970454 4.485747 10.370021 0.000000 11 C 2.492987 4.448787 5.927502 10.041522 1.560074 12 C 3.572216 2.424718 3.605066 10.414114 1.545752 13 C 4.664687 3.411212 4.380834 11.812122 1.533402 14 C 3.019113 5.375732 7.006763 10.087162 2.549144 15 C 1.297660 4.884208 6.485522 8.865571 2.552638 16 C 5.515474 4.292294 4.646111 12.912478 2.575000 17 C 5.490905 3.698251 4.703226 12.204536 2.546234 18 C 1.376119 5.980589 7.747638 6.861637 4.431531 19 C 6.845329 5.212913 5.189204 14.208939 3.864438 20 C 6.825958 4.722365 5.238317 13.557954 3.841315 21 C 6.045930 2.196891 1.322757 12.266062 3.592387 22 C 2.313537 6.461603 7.933198 7.770890 4.805647 23 C 7.387937 5.367777 5.444567 14.479836 4.329657 24 C 2.451807 6.695892 8.596728 5.392259 5.540071 25 C 6.392515 1.322913 1.352326 11.723739 4.116079 26 C 3.740691 7.870480 9.662115 4.830555 6.826808 27 C 2.826851 6.505906 8.586330 4.832318 5.600738 28 C 4.874536 8.729444 10.589117 3.508878 7.925207 29 C 4.211456 7.516960 9.613699 3.510407 6.892668 30 C 5.067721 8.575614 10.571267 2.591161 7.958738 31 C 6.462399 9.707507 11.709274 1.162439 9.276177 32 H 3.327739 4.961395 6.080315 10.932578 2.142768 33 H 2.954632 2.728086 4.164346 9.436891 2.158644 34 H 4.049774 3.300329 3.916926 11.093565 2.193284 35 H 2.785947 5.282416 7.155240 9.300065 2.825148 36 H 4.056504 5.498390 6.956228 11.049930 2.763661 37 H 3.254035 6.380948 7.966992 10.131393 3.498595 38 H 3.777747 1.925353 4.054121 9.700603 1.932044 39 H 5.262236 3.551824 4.948284 11.501520 2.706501 40 H 7.577881 6.046857 5.739979 15.048881 4.727425 41 H 7.568123 5.301551 5.829070 13.968109 4.711479 42 H 6.396362 3.225999 2.151505 12.873526 4.000545 43 H 3.357286 7.318653 8.674082 7.742362 5.824548 44 H 7.096995 2.102348 2.148839 11.886272 4.950529 45 H 4.104013 8.277800 9.912148 5.632104 7.118159 46 H 2.444926 5.767829 7.928261 5.652853 4.819255 47 H 5.841529 9.676548 11.460756 3.490058 8.904349 48 H 4.841163 7.659283 9.815950 3.492967 7.220699 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900436 3.069617 0.000000 15 C 1.504414 2.901989 3.869072 2.485099 0.000000 16 C 3.157557 3.097309 1.394914 3.824097 4.485281 17 C 3.565948 3.638283 1.396210 3.623927 4.912812 18 C 3.671426 4.438497 5.901749 4.274159 2.218382 19 C 4.436436 4.399977 2.450150 4.842505 5.822602 20 C 4.739934 4.802973 2.440806 4.679237 6.165203 21 C 4.893589 2.531437 3.603655 6.108209 5.427308 22 C 3.911266 4.569728 6.185964 4.754910 2.436670 23 C 5.068173 5.084811 2.796362 5.178943 6.523633 24 C 4.935946 5.559434 7.037309 5.324598 3.581296 25 C 5.633597 3.473873 4.211666 6.558330 6.141740 26 C 6.165645 6.695180 8.331529 6.599623 4.727128 27 C 5.214506 5.811694 7.050151 5.366766 4.117581 28 C 7.356295 7.822896 9.434293 7.673188 5.973910 29 C 6.576291 7.078762 8.319415 6.637673 5.502616 30 C 7.537836 7.995394 9.434187 7.694622 6.303147 31 C 8.912042 9.317524 10.733006 9.000075 7.713592 32 H 1.094573 2.816025 2.629854 2.151243 2.108008 33 H 2.798960 1.093128 3.462964 4.144952 2.576365 34 H 2.760912 1.090029 2.831258 4.230333 3.115533 35 H 2.163581 4.177923 3.541202 1.090941 2.740123 36 H 2.170765 4.235767 2.696347 1.093023 3.440312 37 H 2.163395 4.699187 4.010651 1.093055 2.718629 38 H 3.219037 2.407518 2.731217 3.776474 3.743812 39 H 3.754065 3.871602 2.129348 3.632917 4.938600 40 H 5.147718 5.083965 3.426218 5.620472 6.463344 41 H 5.623713 5.711583 3.426258 5.385130 7.023324 42 H 5.082387 2.871508 3.911021 6.383696 5.610262 43 H 4.945876 5.446553 7.187403 5.796307 3.496818 44 H 6.481442 4.456799 5.009822 7.273571 6.979412 45 H 6.352646 6.870021 8.599412 6.907735 4.857676 46 H 4.559831 5.213246 6.203670 4.604396 3.708127 47 H 8.296549 8.725032 10.418675 8.649071 6.871381 48 H 7.039591 7.512546 8.569114 6.966265 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636041 6.810996 0.000000 19 C 1.384513 2.782517 7.994661 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731637 4.287562 6.816613 4.489384 4.968123 22 C 6.652306 7.287903 1.372822 8.004552 8.553540 23 C 2.367712 2.385564 8.641799 1.386633 1.385719 24 C 7.909678 7.790308 1.469619 9.260195 9.158667 25 C 4.868465 4.321530 7.245373 5.534897 5.046621 26 C 9.121538 9.147844 2.509727 10.486504 10.512990 27 C 8.108484 7.569867 2.479903 9.408987 8.940794 28 C 10.316311 10.141114 3.778348 11.673622 11.519064 29 C 9.428771 8.737528 3.759335 10.712046 10.097855 30 C 10.459646 9.962882 4.270504 11.781717 11.336336 31 C 11.804685 11.180046 5.699206 13.112170 12.543590 32 H 2.737062 3.848248 4.306415 3.965320 4.814158 33 H 4.134940 4.488028 3.615728 5.466168 5.743750 34 H 2.891693 4.127451 4.771043 4.169368 5.121763 35 H 4.557351 3.838214 4.084240 5.576604 4.990210 36 H 3.362631 2.994979 5.340599 4.143311 3.838146 37 H 4.538612 4.624577 4.295121 5.499220 5.569499 38 H 4.017313 2.902305 4.920625 5.072545 4.221581 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646618 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659555 4.779525 7.089168 4.344974 5.339384 43 H 7.570610 8.327178 2.219003 8.912165 9.579554 44 H 5.755365 4.870752 7.951382 6.316575 5.500912 45 H 9.244942 9.539866 2.743335 10.612680 10.879390 46 H 7.344928 6.609480 2.665949 8.600234 7.968651 47 H 11.248122 11.171500 4.654610 12.614359 12.548306 48 H 9.768577 8.819917 4.627223 10.996813 10.146686 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034225 8.842611 0.000000 24 C 7.809744 2.537811 9.794823 0.000000 25 C 2.087964 7.656293 5.589233 7.938330 0.000000 26 C 8.860951 3.027166 11.096148 1.402481 9.063278 27 C 7.964167 3.773350 9.752121 1.402074 7.737704 28 C 9.897130 4.409801 12.199399 2.423938 9.886055 29 C 9.100079 4.955237 10.985585 2.424430 8.681706 30 C 10.010086 5.216333 12.154655 2.801100 9.716540 31 C 11.236086 6.621420 13.424522 4.229821 10.792461 32 H 4.930144 4.212457 4.835366 5.685516 6.023396 33 H 3.204902 3.814905 6.126656 4.638929 3.869539 34 H 2.645420 4.587727 5.111640 6.034165 4.133730 35 H 6.388398 4.860803 5.730790 4.884356 6.510191 36 H 6.128445 5.779451 4.318538 6.387750 6.558244 37 H 6.990522 4.636657 5.932657 5.352278 7.578217 38 H 3.678119 5.655566 5.122437 5.609564 3.143104 39 H 4.679339 7.269675 3.373134 7.411562 4.271898 40 H 4.997376 8.505791 2.161841 9.976017 6.280274 41 H 5.756670 9.426396 2.144062 9.831603 5.516559 42 H 1.081221 6.931535 5.128268 8.198110 3.147717 43 H 7.601013 1.080640 9.813833 2.947278 8.460990 44 H 3.133524 8.476917 6.176846 8.503674 1.081383 45 H 9.019547 2.730977 11.340582 2.164020 9.448761 46 H 7.351709 4.035935 8.845521 2.145650 7.018350 47 H 10.754766 5.070999 13.190499 3.407457 10.803975 48 H 9.421903 5.897056 11.138244 3.408125 8.776217 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136431 8.072412 7.514963 8.387778 33 H 5.721138 4.944152 6.821089 6.181721 7.024289 34 H 7.062259 6.492017 8.281276 7.799318 8.611912 35 H 6.220032 4.672122 7.159056 5.857764 7.008490 36 H 7.680652 6.352840 8.737938 7.591641 8.703941 37 H 6.509316 5.543343 7.605439 6.793226 7.734019 38 H 6.934325 5.261372 7.787768 6.336946 7.532034 39 H 8.798644 7.011778 9.683944 8.086944 9.371945 40 H 11.143492 10.233277 12.379579 11.563763 12.577488 41 H 11.211146 9.483308 12.144323 10.562405 11.853844 42 H 9.180946 8.513925 10.297774 9.705985 10.541584 43 H 2.920386 4.319167 4.255578 5.319334 5.297538 44 H 9.627772 8.152905 10.338826 8.975310 10.043342 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341291 3.261741 0.000000 34 H 9.973346 2.603373 1.780094 0.000000 35 H 8.249931 3.058834 4.249789 4.735871 0.000000 36 H 9.982316 2.499367 4.712255 4.526213 1.776515 37 H 9.042529 2.476769 4.853557 4.871827 1.774490 38 H 8.699047 4.031752 2.587883 3.459652 3.476235 39 H 10.520369 4.305857 4.524072 4.585744 3.527397 40 H 13.934692 4.492632 6.144181 4.649090 6.449382 41 H 12.998068 5.792897 6.597536 6.122848 5.550085 42 H 11.814011 4.889322 3.590343 2.545344 6.820992 43 H 6.631972 5.145994 4.654058 5.368066 5.917943 44 H 11.022232 6.955344 4.763075 5.185873 7.106262 45 H 4.580463 6.837740 5.915718 7.074730 6.688128 46 H 4.597401 5.567256 4.465411 5.991481 3.809978 47 H 2.673269 8.950976 7.705402 9.117832 8.180187 48 H 2.674341 8.044105 6.678922 8.328838 6.072708 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977416 4.811927 0.000000 39 H 3.143791 4.689567 2.417421 0.000000 40 H 4.950466 6.148076 6.050198 4.949954 0.000000 41 H 4.505075 6.273573 4.772283 2.500857 4.298288 42 H 6.392292 7.163627 4.507820 5.346334 4.632125 43 H 6.816165 5.599037 6.648990 8.330264 9.345326 44 H 7.241572 8.324760 3.667312 4.655995 7.096526 45 H 7.994182 6.725706 7.455430 9.302794 11.180640 46 H 5.518000 4.926220 4.358768 5.995185 9.476964 47 H 9.725446 8.521581 8.815304 10.740902 13.282382 48 H 7.835189 7.203356 6.429886 8.063308 11.906427 41 42 43 44 45 41 H 0.000000 42 H 6.217344 0.000000 43 H 10.471579 7.594978 0.000000 44 H 5.780946 4.164694 9.283715 0.000000 45 H 11.649250 9.216803 2.258567 10.095864 0.000000 46 H 8.464600 7.965437 4.788841 7.408562 4.295499 47 H 13.195293 11.108144 4.705750 11.263787 2.454265 48 H 10.506708 10.117241 6.341162 8.950852 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758237 0.0626004 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322639463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000001 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2585 160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2884 1207. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000561 -0.000002487 -0.000001590 2 9 0.000000273 -0.000001774 -0.000000228 3 9 -0.000000309 0.000000961 0.000000185 4 8 -0.000000293 0.000001116 0.000000502 5 7 0.000000050 -0.000000773 0.000002363 6 7 -0.000000087 -0.000000418 -0.000001010 7 7 -0.000000346 0.000000403 0.000003141 8 7 -0.000000085 -0.000000882 0.000003968 9 7 -0.000000482 0.000001796 -0.000000442 10 6 -0.000000124 -0.000000058 0.000000324 11 6 0.000000180 -0.000000313 -0.000001332 12 6 0.000000103 -0.000001118 0.000000952 13 6 -0.000000004 0.000000304 0.000000139 14 6 -0.000000073 0.000000902 -0.000002008 15 6 0.000000240 -0.000000506 -0.000001334 16 6 0.000000272 -0.000000513 -0.000000146 17 6 -0.000000233 0.000001461 0.000000471 18 6 0.000000368 -0.000000850 -0.000001205 19 6 -0.000000187 -0.000000433 -0.000000231 20 6 -0.000000336 0.000001700 0.000000408 21 6 0.000000257 -0.000001489 0.000002941 22 6 0.000000331 -0.000001959 -0.000001508 23 6 0.000000062 0.000000764 0.000000478 24 6 0.000000090 -0.000000361 -0.000001096 25 6 -0.000000105 0.000000275 0.000003625 26 6 0.000000252 -0.000000852 -0.000001398 27 6 -0.000000090 0.000000878 -0.000000670 28 6 0.000000009 -0.000000367 -0.000001300 29 6 -0.000000134 0.000001445 -0.000000475 30 6 -0.000000159 0.000000818 -0.000000767 31 6 -0.000000065 0.000001447 -0.000000628 32 1 0.000000321 -0.000001097 -0.000001475 33 1 0.000000139 -0.000001057 0.000001046 34 1 0.000000324 -0.000001819 0.000000788 35 1 -0.000000200 0.000001485 -0.000001814 36 1 -0.000000117 0.000001118 -0.000002059 37 1 0.000000080 0.000000497 -0.000003058 38 1 -0.000000258 0.000001113 0.000001360 39 1 -0.000000433 0.000002168 0.000000561 40 1 0.000000279 -0.000001128 -0.000000192 41 1 -0.000000483 0.000002601 0.000000661 42 1 0.000000299 -0.000002210 0.000002725 43 1 0.000000596 -0.000002779 -0.000001620 44 1 -0.000000436 0.000000957 0.000004612 45 1 0.000000425 -0.000001872 -0.000001534 46 1 -0.000000244 0.000001405 -0.000000581 47 1 0.000000210 -0.000000891 -0.000001293 48 1 -0.000000440 0.000002393 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004612 RMS 0.000001255 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 0.000000058 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= 8.28D-11 DEPred=-2.28D-11 R=-3.64D+00 Trust test=-3.64D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-5.14510756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45324 0.54676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 0.00000 -0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R32 2.59426 0.00000 -0.00000 0.00000 0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 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 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 -0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 -0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 0.00000 -0.00000 1.92523 A15 1.94056 0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 -0.00000 0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 -0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 -0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 -0.00000 0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 -0.00000 0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 -0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04261 -0.00000 -0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 -0.00000 0.00000 -0.00000 0.00000 2.15818 A42 2.13382 -0.00000 -0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 -0.00000 0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 -0.00000 0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 -0.00000 0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 -0.00000 0.00000 2.20659 A48 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 -0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 -0.00000 -0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.453230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709263 2.571365 2 9 0 -3.564335 -1.101388 1.742719 3 9 0 -7.000653 -1.092419 -1.427750 4 8 0 -0.861640 0.273340 -1.259782 5 7 0 -2.120103 2.033935 0.719874 6 7 0 1.546556 -1.026232 0.237133 7 7 0 -1.816562 2.732720 -0.393780 8 7 0 -3.499030 3.732979 0.722375 9 7 0 8.638077 0.955677 -1.671406 10 6 0 -1.551099 -0.214861 -0.139023 11 6 0 -0.886722 -1.567963 0.262910 12 6 0 -1.421557 0.801590 1.018300 13 6 0 -3.028170 -0.455071 -0.473508 14 6 0 -0.802800 -2.519046 -0.932067 15 6 0 0.476095 -1.389254 0.874509 16 6 0 -3.962145 -0.883089 0.470036 17 6 0 -3.505824 -0.255412 -1.770191 18 6 0 2.646860 -0.972229 1.061826 19 6 0 -5.298108 -1.104229 0.181635 20 6 0 -4.838131 -0.464447 -2.111033 21 6 0 -3.125351 2.640817 1.368309 22 6 0 2.399014 -1.310559 2.369016 23 6 0 -5.713730 -0.885735 -1.123074 24 6 0 3.941208 -0.567678 0.495450 25 6 0 -2.673269 3.739748 -0.348539 26 6 0 5.121317 -0.598885 1.252632 27 6 0 4.005417 -0.137038 -0.837305 28 6 0 6.329457 -0.207865 0.701075 29 6 0 5.208901 0.255623 -1.400069 30 6 0 6.380267 0.223325 -0.632145 31 6 0 7.625035 0.627041 -1.205564 32 1 0 -1.531938 -2.012257 1.027364 33 1 0 -0.362461 1.029547 1.164179 34 1 0 -1.834809 0.404881 1.945666 35 1 0 -0.143712 -2.105444 -1.696716 36 1 0 -1.792608 -2.678740 -1.367356 37 1 0 -0.405882 -3.486453 -0.613713 38 1 0 -1.052407 1.228935 -1.322051 39 1 0 -2.797164 0.066045 -2.525142 40 1 0 -5.986651 -1.434914 0.949961 41 1 0 -5.197079 -0.306504 -3.121715 42 1 0 -3.540236 2.262346 2.292252 43 1 0 3.081813 -1.342828 3.205992 44 1 0 -2.693206 4.502183 -1.115145 45 1 0 5.103090 -0.937963 2.283159 46 1 0 3.093021 -0.114463 -1.422619 47 1 0 7.237083 -0.236612 1.294429 48 1 0 5.248644 0.588924 -2.431699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603968 4.267252 6.291342 0.000000 5 N 5.065624 3.600315 6.181112 2.932995 0.000000 6 N 2.560129 5.328569 8.708100 3.119143 4.800214 7 N 5.924169 4.724375 6.524997 2.776759 1.349319 8 N 7.146089 4.941302 6.337891 4.780573 2.188195 9 N 9.347200 12.836924 15.774155 9.533082 11.073360 10 C 3.855031 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663274 2.955944 6.379400 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417160 2.905839 14 C 3.915615 4.097598 6.379213 2.812165 5.019345 15 C 1.747908 4.142671 7.828810 3.018104 4.299113 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249028 3.613811 3.609941 2.744413 3.655373 18 C 2.535926 6.249739 9.964284 4.387582 5.646050 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652270 21 C 5.946982 3.786421 6.064072 4.199547 1.341379 22 C 1.711330 5.999794 10.139860 5.129208 5.858986 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627169 11.121978 5.182230 6.599867 25 C 7.065171 5.348266 6.575772 4.016011 2.087414 26 C 4.701655 8.713968 12.424580 6.547425 7.723583 27 C 4.970654 8.055287 11.063226 4.902565 6.682808 28 C 6.075740 9.988519 13.527977 7.469163 8.741915 29 C 6.288125 9.417444 12.283777 6.072188 7.833955 30 C 6.762371 10.309701 13.468971 7.269226 8.795598 31 C 8.187135 11.699652 14.728091 8.494216 10.032666 32 H 2.769453 2.339242 6.064695 3.302164 4.100263 33 H 3.272985 3.889419 7.435484 2.587782 2.072560 34 H 3.395215 2.302454 6.348842 3.352500 2.058586 35 H 4.378020 4.953635 6.936585 2.522884 5.184639 36 H 4.785775 3.911473 5.444612 3.097265 5.164599 37 H 3.825251 4.606206 7.062936 3.842026 5.932259 38 H 5.199039 4.597064 6.386038 0.976439 2.440790 39 H 6.456630 4.490666 4.496179 2.321715 3.855013 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450068 42 H 5.850901 3.408412 6.088296 4.873188 2.131038 43 H 2.446998 6.809606 11.099117 6.173002 6.681559 44 H 8.000518 6.350295 7.067630 4.610712 3.128576 45 H 4.433103 8.685795 12.660778 7.042563 7.965586 46 H 4.898829 7.437323 10.140941 3.976965 6.031795 47 H 6.776344 10.845250 14.520875 8.507254 9.645850 48 H 7.111680 9.897045 12.404842 6.229651 8.143641 6 7 8 9 10 6 N 0.000000 7 N 5.083142 0.000000 8 N 6.952948 2.253224 0.000000 9 N 7.606587 10.681277 12.678840 0.000000 10 C 3.224171 2.970456 4.485742 10.370037 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572234 2.424718 3.605066 10.414150 1.545752 13 C 4.664692 3.411212 4.380823 11.812134 1.533402 14 C 3.019105 5.375733 7.006757 10.087144 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552638 16 C 5.515480 4.292293 4.646098 12.912491 2.575000 17 C 5.490907 3.698249 4.703210 12.204542 2.546233 18 C 1.376119 5.980599 7.747656 6.861637 4.431535 19 C 6.845334 5.212912 5.189187 14.208949 3.864437 20 C 6.825959 4.722363 5.238298 13.557958 3.841314 21 C 6.045951 2.196891 1.322757 12.266124 3.592383 22 C 2.313537 6.461596 7.933197 7.770891 4.805643 23 C 7.387940 5.367775 5.444547 14.479842 4.329657 24 C 2.451807 6.695915 8.596761 5.392259 5.540079 25 C 6.392535 1.322913 1.352326 11.723804 4.116077 26 C 3.740692 7.870478 9.662122 4.830555 6.826808 27 C 2.826850 6.505971 8.586406 4.832317 5.600761 28 C 4.874536 8.729454 10.589139 3.508878 7.925211 29 C 4.211455 7.517031 9.613784 3.510406 6.892691 30 C 5.067721 8.575656 10.571324 2.591161 7.958752 31 C 6.462399 9.707556 11.709340 1.162439 9.276192 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954656 2.728084 4.164349 9.436933 2.158644 34 H 4.049790 3.300329 3.916926 11.093599 2.193285 35 H 2.785942 5.282415 7.155232 9.300050 2.825146 36 H 4.056499 5.498393 6.956220 11.049915 2.763662 37 H 3.254019 6.380949 7.966988 10.131359 3.498595 38 H 3.777757 1.925354 4.054118 9.700630 1.932045 39 H 5.262237 3.551823 4.948271 11.501524 2.706502 40 H 7.577886 6.046855 5.739962 15.048893 4.727424 41 H 7.568123 5.301549 5.829050 13.968109 4.711478 42 H 6.396383 3.225999 2.151504 12.873589 4.000540 43 H 3.357286 7.318642 8.674080 7.742365 5.824543 44 H 7.097014 2.102349 2.148838 11.886341 4.950528 45 H 4.104016 8.277771 9.912125 5.632104 7.118151 46 H 2.444924 5.767926 7.928364 5.652853 4.819289 47 H 5.841530 9.676542 11.460761 3.490059 8.904347 48 H 4.841162 7.659380 9.816061 3.492967 7.220729 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824096 4.485284 17 C 3.565948 3.638282 1.396210 3.623925 4.912811 18 C 3.671426 4.438508 5.901751 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842503 5.822605 20 C 4.739935 4.802972 2.440806 4.679234 6.165203 21 C 4.893587 2.531437 3.603645 6.108203 5.427312 22 C 3.911266 4.569723 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935945 5.559454 7.037314 5.324590 3.581297 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165646 6.695181 8.331529 6.599627 4.727129 27 C 5.214504 5.811742 7.050166 5.366739 4.117581 28 C 7.356296 7.822905 9.434296 7.673187 5.973910 29 C 6.576289 7.078811 8.319431 6.637647 5.502616 30 C 7.537835 7.995425 9.434197 7.694608 6.303147 31 C 8.912041 9.317558 10.733017 9.000060 7.713592 32 H 1.094573 2.816026 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115537 35 H 2.163581 4.177924 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754065 3.871601 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620470 6.463347 41 H 5.623713 5.711581 3.426257 5.385127 7.023323 42 H 5.082385 2.871508 3.911010 6.383690 5.610266 43 H 4.945876 5.446547 7.187400 5.796312 3.496817 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352650 6.870003 8.599406 6.907752 4.857679 46 H 4.559828 5.213316 6.203693 4.604354 3.708125 47 H 8.296550 8.725031 10.418673 8.649076 6.871382 48 H 7.039588 7.512609 8.569135 6.966228 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810996 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287550 6.816630 4.489369 4.968108 22 C 6.652307 7.287899 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909685 7.790310 1.469619 9.260202 9.158668 25 C 4.868458 4.321521 7.245386 5.534887 5.046609 26 C 9.121541 9.147841 2.509727 10.486507 10.512988 27 C 8.108500 7.569877 2.479904 9.409000 8.940801 28 C 10.316316 10.141112 3.778348 11.673626 11.519062 29 C 9.428788 8.737538 3.759335 10.712060 10.097862 30 C 10.459657 9.962887 4.270505 11.781726 11.336339 31 C 11.804697 11.180052 5.699206 13.112180 12.543593 32 H 2.737067 3.848252 4.306414 3.965325 4.814162 33 H 4.134940 4.488026 3.615743 5.466169 5.743748 34 H 2.891696 4.127453 4.771055 4.169371 5.121765 35 H 4.557346 3.838205 4.084241 5.576597 4.990201 36 H 3.362628 2.994980 5.340597 4.143307 3.838146 37 H 4.538615 4.624577 4.295112 5.499223 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646624 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659541 4.779511 7.089188 4.344956 5.339367 43 H 7.570611 8.327174 2.219003 8.912168 9.579552 44 H 5.755359 4.870743 7.951395 6.316566 5.500901 45 H 9.244940 9.539860 2.743336 10.612679 10.879385 46 H 7.344950 6.609496 2.665950 8.600251 7.968662 47 H 11.248123 11.171495 4.654609 12.614361 12.548302 48 H 9.768598 8.819932 4.627223 10.996829 10.146696 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034209 8.842611 0.000000 24 C 7.809774 2.537811 9.794826 0.000000 25 C 2.087964 7.656288 5.589221 7.938359 0.000000 26 C 8.860958 3.027165 11.096148 1.402481 9.063280 27 C 7.964236 3.773352 9.752129 1.402074 7.737778 28 C 9.897149 4.409801 12.199400 2.423938 9.886071 29 C 9.100154 4.955239 10.985594 2.424430 8.681788 30 C 10.010137 5.216334 12.154660 2.801100 9.716592 31 C 11.236143 6.621422 13.424528 4.229821 10.792521 32 H 4.930142 4.212457 4.835371 5.685515 6.023397 33 H 3.204905 3.814901 6.126655 4.638954 3.869540 34 H 2.645420 4.587724 5.111642 6.034184 4.133730 35 H 6.388391 4.860810 5.730781 4.884351 6.510185 36 H 6.128438 5.779454 4.318535 6.387744 6.558242 37 H 6.990519 4.636661 5.932658 5.352260 7.578215 38 H 3.678116 5.655556 5.122436 5.609575 3.143103 39 H 4.679329 7.269669 3.373134 7.411562 4.271890 40 H 4.997362 8.505795 2.161842 9.976025 6.280265 41 H 5.756655 9.426393 2.144062 9.831602 5.516546 42 H 1.081221 6.931539 5.128249 8.198143 3.147717 43 H 7.601012 1.080640 9.813833 2.947279 8.460983 44 H 3.133524 8.476912 6.176834 8.503702 1.081383 45 H 9.019526 2.730976 11.340579 2.164020 9.448734 46 H 7.351802 4.035937 8.845533 2.145650 7.018454 47 H 10.754771 5.070998 13.190498 3.407457 10.803974 48 H 9.422001 5.897058 11.138256 3.408125 8.776329 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136428 8.072412 7.514960 8.387776 33 H 5.721139 4.944211 6.821101 6.181780 7.024326 34 H 7.062261 6.492060 8.281286 7.799363 8.611942 35 H 6.220040 4.672096 7.159059 5.857738 7.008478 36 H 7.680656 6.352818 8.737938 7.591619 8.703930 37 H 6.509317 5.543296 7.605432 6.793178 7.733990 38 H 6.934320 5.261411 7.787769 6.336987 7.532056 39 H 8.798639 7.011786 9.683941 8.086953 9.371948 40 H 11.143496 10.233290 12.379584 11.563777 12.577498 41 H 11.211142 9.483311 12.144319 10.562408 11.853844 42 H 9.180956 8.513992 10.297797 9.706058 10.541635 43 H 2.920384 4.319170 4.255577 5.319337 5.297540 44 H 9.627773 8.152982 10.338841 8.975396 10.043396 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341331 3.261743 0.000000 34 H 9.973378 2.603376 1.780094 0.000000 35 H 8.249918 3.058834 4.249793 4.735872 0.000000 36 H 9.982303 2.499366 4.712259 4.526214 1.776515 37 H 9.042497 2.476770 4.853560 4.871831 1.774490 38 H 8.699072 4.031753 2.587880 3.459652 3.476232 39 H 10.520373 4.305860 4.524069 4.585745 3.527388 40 H 13.934703 4.492636 6.144181 4.649093 6.449376 41 H 12.998068 5.792901 6.597534 6.122849 5.550075 42 H 11.814069 4.889319 3.590347 2.545345 6.820985 43 H 6.631975 5.145994 4.654050 5.368061 5.917950 44 H 11.022295 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837743 5.915696 7.074714 6.688150 46 H 4.597401 5.567251 4.465495 5.991542 3.809931 47 H 2.673269 8.950977 7.705401 9.117832 8.180197 48 H 2.674341 8.044100 6.678996 8.328895 6.072670 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143795 4.689566 2.417420 0.000000 40 H 4.950461 6.148079 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392282 7.163624 4.507817 5.346324 4.632108 43 H 6.816168 5.599043 6.648978 8.330257 9.345330 44 H 7.241571 8.324758 3.667312 4.655988 7.096517 45 H 7.994199 6.725730 7.455410 9.302785 11.180641 46 H 5.517965 4.926151 4.358832 5.995200 9.476981 47 H 9.725452 8.521584 8.815297 10.740896 13.282385 48 H 7.835156 7.203293 6.429944 8.063322 11.906443 41 42 43 44 45 41 H 0.000000 42 H 6.217328 0.000000 43 H 10.471576 7.594981 0.000000 44 H 5.780933 4.164694 9.283707 0.000000 45 H 11.649244 9.216786 2.258561 10.095835 0.000000 46 H 8.464607 7.965525 4.788846 7.408670 4.295500 47 H 13.195288 11.108153 4.705748 11.263785 2.454264 48 H 10.506714 10.117335 6.341166 8.950971 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318371256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1621 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2418 912. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000501 -0.000002308 -0.000001607 2 9 0.000000324 -0.000001731 -0.000000399 3 9 -0.000000219 0.000000980 0.000000241 4 8 -0.000000219 0.000001112 0.000000473 5 7 0.000000055 -0.000000798 0.000002292 6 7 0.000000084 -0.000000148 -0.000001100 7 7 -0.000000195 0.000000229 0.000002854 8 7 0.000000000 -0.000000805 0.000003983 9 7 -0.000000320 0.000001866 -0.000000479 10 6 -0.000000025 0.000000040 0.000000127 11 6 0.000000104 -0.000000278 -0.000001169 12 6 0.000000117 -0.000000990 0.000001028 13 6 -0.000000102 0.000000271 0.000000199 14 6 -0.000000054 0.000000783 -0.000002061 15 6 0.000000195 -0.000000815 -0.000001252 16 6 0.000000149 -0.000000616 -0.000000021 17 6 -0.000000264 0.000001438 0.000000448 18 6 0.000000213 -0.000000874 -0.000001218 19 6 0.000000116 -0.000000397 -0.000000020 20 6 -0.000000328 0.000001695 0.000000438 21 6 0.000000132 -0.000001377 0.000002968 22 6 0.000000451 -0.000002069 -0.000001516 23 6 -0.000000149 0.000000759 0.000000219 24 6 0.000000090 -0.000000306 -0.000001092 25 6 -0.000000271 0.000000240 0.000003954 26 6 0.000000248 -0.000000945 -0.000001311 27 6 -0.000000136 0.000000916 -0.000000702 28 6 0.000000129 -0.000000398 -0.000001155 29 6 -0.000000257 0.000001478 -0.000000549 30 6 -0.000000132 0.000000812 -0.000000749 31 6 -0.000000187 0.000001399 -0.000000627 32 1 0.000000252 -0.000001008 -0.000001497 33 1 0.000000156 -0.000001086 0.000001072 34 1 0.000000304 -0.000001860 0.000000750 35 1 -0.000000186 0.000001518 -0.000001810 36 1 -0.000000117 0.000001145 -0.000002053 37 1 0.000000045 0.000000519 -0.000003011 38 1 -0.000000263 0.000001122 0.000001367 39 1 -0.000000420 0.000002151 0.000000598 40 1 0.000000209 -0.000001127 -0.000000233 41 1 -0.000000506 0.000002591 0.000000659 42 1 0.000000282 -0.000002249 0.000002728 43 1 0.000000583 -0.000002793 -0.000001647 44 1 -0.000000367 0.000000862 0.000004614 45 1 0.000000415 -0.000001882 -0.000001614 46 1 -0.000000236 0.000001408 -0.000000531 47 1 0.000000222 -0.000000893 -0.000001338 48 1 -0.000000425 0.000002416 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004614 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000017 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= -6.37D-12 DEPred=-2.45D-11 R= 2.60D-01 Trust test= 2.60D-01 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-7.16775203D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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-0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.177913D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709288 2.571364 2 9 0 -3.564331 -1.101372 1.742727 3 9 0 -7.000661 -1.092414 -1.427730 4 8 0 -0.861640 0.273317 -1.259795 5 7 0 -2.120085 2.033936 0.719851 6 7 0 1.546550 -1.026236 0.237136 7 7 0 -1.816544 2.732709 -0.393810 8 7 0 -3.498993 3.732995 0.722350 9 7 0 8.638060 0.955730 -1.671387 10 6 0 -1.551097 -0.214871 -0.139030 11 6 0 -0.886727 -1.567973 0.262914 12 6 0 -1.421547 0.801589 1.018285 13 6 0 -3.028171 -0.455077 -0.473507 14 6 0 -0.802809 -2.519065 -0.932056 15 6 0 0.476091 -1.389265 0.874512 16 6 0 -3.962145 -0.883082 0.470044 17 6 0 -3.505829 -0.255427 -1.770190 18 6 0 2.646856 -0.972239 1.061828 19 6 0 -5.298110 -1.104218 0.181650 20 6 0 -4.838138 -0.464458 -2.111025 21 6 0 -3.125320 2.640834 1.368290 22 6 0 2.399013 -1.310581 2.369015 23 6 0 -5.713735 -0.885733 -1.123060 24 6 0 3.941202 -0.567677 0.495454 25 6 0 -2.673240 3.739746 -0.348571 26 6 0 5.121319 -0.598931 1.252621 27 6 0 4.005399 -0.136979 -0.837283 28 6 0 6.329456 -0.207897 0.701068 29 6 0 5.208880 0.255695 -1.400043 30 6 0 6.380254 0.223352 -0.632134 31 6 0 7.625020 0.627082 -1.205549 32 1 0 -1.531946 -2.012257 1.027370 33 1 0 -0.362449 1.029539 1.164160 34 1 0 -1.834799 0.404889 1.945654 35 1 0 -0.143716 -2.105474 -1.696706 36 1 0 -1.792617 -2.678756 -1.367346 37 1 0 -0.405899 -3.486473 -0.613693 38 1 0 -1.052403 1.228913 -1.322071 39 1 0 -2.797170 0.066020 -2.525146 40 1 0 -5.986652 -1.434893 0.949981 41 1 0 -5.197089 -0.306523 -3.121708 42 1 0 -3.540203 2.262375 2.292239 43 1 0 3.081813 -1.342853 3.205990 44 1 0 -2.693175 4.502175 -1.115182 45 1 0 5.103100 -0.938059 2.283132 46 1 0 3.092996 -0.114370 -1.422585 47 1 0 7.237090 -0.236681 1.294409 48 1 0 5.248614 0.589042 -2.431659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603979 4.267253 6.291343 0.000000 5 N 5.065640 3.600316 6.181116 2.932995 0.000000 6 N 2.560129 5.328560 8.708098 3.119138 4.800195 7 N 5.924187 4.724375 6.524999 2.776758 1.349319 8 N 7.146105 4.941309 6.337908 4.780576 2.188195 9 N 9.347199 12.836907 15.774152 9.533069 11.073311 10 C 3.855040 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094693 6.361181 2.389481 3.834541 12 C 3.663290 2.955943 6.379400 2.404624 1.447652 13 C 5.009704 2.369991 4.134902 2.417160 2.905841 14 C 3.915607 4.097599 6.379216 2.812165 5.019345 15 C 1.747907 4.142667 7.828809 3.018107 4.299111 16 C 5.222583 1.351158 3.588585 3.733996 3.458986 17 C 6.249033 3.613811 3.609941 2.744413 3.655376 18 C 2.535926 6.249731 9.964282 4.387583 5.646038 19 C 6.528529 2.333015 2.342845 4.863911 4.498613 20 C 7.393884 4.108485 2.353237 4.132970 4.652274 21 C 5.946997 3.786428 6.064085 4.199550 1.341379 22 C 1.711330 5.999789 10.139859 5.129216 5.858991 23 C 7.487971 3.588757 1.338551 4.990483 4.983485 24 C 3.976784 7.627158 11.121975 5.182226 6.599844 25 C 7.065188 5.348270 6.575783 4.016013 2.087413 26 C 4.701655 8.713963 12.424580 6.547431 7.723584 27 C 4.970653 8.055266 11.063220 4.902543 6.682746 28 C 6.075740 9.988512 13.527977 7.469164 8.741905 29 C 6.288124 9.417423 12.283772 6.072166 7.833889 30 C 6.762370 10.309686 13.468968 7.269215 8.795558 31 C 8.187134 11.699635 14.728088 8.494204 10.032620 32 H 2.769452 2.339239 6.064691 3.302164 4.100263 33 H 3.273003 3.889418 7.435485 2.587784 2.072561 34 H 3.395229 2.302451 6.348839 3.352500 2.058586 35 H 4.378011 4.953638 6.936594 2.522886 5.184641 36 H 4.785769 3.911478 5.444617 3.097259 5.164600 37 H 3.825236 4.606204 7.062936 3.842026 5.932258 38 H 5.199054 4.597064 6.386039 0.976439 2.440790 39 H 6.456636 4.490666 4.496179 2.321715 3.855016 40 H 6.931660 2.570471 2.607491 5.836680 5.199623 41 H 8.349400 5.192342 2.596162 4.753846 5.450072 42 H 5.850914 3.408422 6.088312 4.873192 2.131038 43 H 2.446998 6.809602 11.099115 6.173011 6.681566 44 H 8.000534 6.350299 7.067641 4.610713 3.128576 45 H 4.433103 8.685797 12.660780 7.042577 7.965613 46 H 4.898827 7.437296 10.140933 3.976928 6.031705 47 H 6.776344 10.845246 14.520877 8.507261 9.645855 48 H 7.111679 9.897020 12.404834 6.229619 8.143553 6 7 8 9 10 6 N 0.000000 7 N 5.083125 0.000000 8 N 6.952929 2.253224 0.000000 9 N 7.606587 10.681227 12.678771 0.000000 10 C 3.224164 2.970455 4.485746 10.370022 0.000000 11 C 2.492986 4.448787 5.927501 10.041522 1.560074 12 C 3.572217 2.424718 3.605066 10.414115 1.545752 13 C 4.664688 3.411212 4.380832 11.812123 1.533402 14 C 3.019112 5.375732 7.006762 10.087161 2.549144 15 C 1.297660 4.884208 6.485522 8.865571 2.552638 16 C 5.515474 4.292294 4.646109 12.912479 2.575000 17 C 5.490905 3.698251 4.703223 12.204536 2.546234 18 C 1.376119 5.980590 7.747640 6.861637 4.431532 19 C 6.845329 5.212913 5.189201 14.208940 3.864438 20 C 6.825958 4.722366 5.238314 13.557955 3.841315 21 C 6.045931 2.196891 1.322757 12.266064 3.592386 22 C 2.313537 6.461603 7.933199 7.770890 4.805647 23 C 7.387938 5.367777 5.444563 14.479837 4.329657 24 C 2.451807 6.695893 8.596730 5.392259 5.540071 25 C 6.392516 1.322913 1.352326 11.723741 4.116079 26 C 3.740691 7.870483 9.662119 4.830555 6.826809 27 C 2.826852 6.505905 8.586330 4.832318 5.600739 28 C 4.874535 8.729447 10.589122 3.508878 7.925208 29 C 4.211456 7.516960 9.613700 3.510407 6.892668 30 C 5.067721 8.575615 10.571270 2.591161 7.958739 31 C 6.462399 9.707509 11.709277 1.162439 9.276178 32 H 3.327739 4.961397 6.080316 10.932578 2.142768 33 H 2.954634 2.728086 4.164347 9.436892 2.158644 34 H 4.049774 3.300329 3.916926 11.093565 2.193284 35 H 2.785947 5.282415 7.155238 9.300065 2.825148 36 H 4.056504 5.498390 6.956227 11.049930 2.763661 37 H 3.254034 6.380948 7.966992 10.131391 3.498595 38 H 3.777748 1.925353 4.054120 9.700604 1.932044 39 H 5.262236 3.551824 4.948282 11.501521 2.706501 40 H 7.577881 6.046857 5.739976 15.048882 4.727425 41 H 7.568124 5.301551 5.829067 13.968109 4.711479 42 H 6.396364 3.225999 2.151504 12.873529 4.000544 43 H 3.357286 7.318652 8.674083 7.742362 5.824548 44 H 7.096996 2.102348 2.148838 11.886274 4.950529 45 H 4.104013 8.277803 9.912154 5.632104 7.118160 46 H 2.444927 5.767827 7.928259 5.652853 4.819255 47 H 5.841529 9.676551 11.460761 3.490058 8.904350 48 H 4.841164 7.659282 9.815949 3.492967 7.220699 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901989 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824098 4.485281 17 C 3.565948 3.638283 1.396210 3.623927 4.912812 18 C 3.671426 4.438497 5.901749 4.274158 2.218382 19 C 4.436437 4.399977 2.450150 4.842506 5.822603 20 C 4.739935 4.802973 2.440806 4.679237 6.165203 21 C 4.893589 2.531437 3.603654 6.108208 5.427309 22 C 3.911266 4.569727 6.185964 4.754910 2.436670 23 C 5.068174 5.084810 2.796362 5.178943 6.523633 24 C 4.935946 5.559434 7.037309 5.324597 3.581296 25 C 5.633597 3.473874 4.211665 6.558329 6.141740 26 C 6.165645 6.695182 8.331530 6.599622 4.727128 27 C 5.214506 5.811693 7.050151 5.366766 4.117582 28 C 7.356295 7.822898 9.434294 7.673186 5.973910 29 C 6.576292 7.078761 8.319416 6.637673 5.502616 30 C 7.537836 7.995395 9.434188 7.694621 6.303147 31 C 8.912042 9.317524 10.733007 9.000075 7.713592 32 H 1.094573 2.816026 2.629855 2.151243 2.108008 33 H 2.798960 1.093128 3.462964 4.144952 2.576365 34 H 2.760913 1.090029 2.831258 4.230334 3.115533 35 H 2.163581 4.177923 3.541202 1.090941 2.740124 36 H 2.170765 4.235767 2.696347 1.093023 3.440312 37 H 2.163395 4.699188 4.010652 1.093055 2.718628 38 H 3.219036 2.407517 2.731217 3.776473 3.743812 39 H 3.754065 3.871602 2.129349 3.632916 4.938600 40 H 5.147719 5.083965 3.426217 5.620473 6.463344 41 H 5.623713 5.711583 3.426258 5.385129 7.023324 42 H 5.082387 2.871508 3.911020 6.383696 5.610262 43 H 4.945876 5.446553 7.187403 5.796308 3.496818 44 H 6.481442 4.456799 5.009822 7.273570 6.979412 45 H 6.352645 6.870024 8.599413 6.907733 4.857676 46 H 4.559832 5.213245 6.203670 4.604397 3.708127 47 H 8.296549 8.725035 10.418676 8.649069 6.871381 48 H 7.039591 7.512545 8.569114 6.966266 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636041 6.810996 0.000000 19 C 1.384513 2.782517 7.994661 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731636 4.287560 6.816614 4.489381 4.968120 22 C 6.652306 7.287903 1.372822 8.004552 8.553540 23 C 2.367712 2.385564 8.641800 1.386633 1.385719 24 C 7.909678 7.790309 1.469619 9.260196 9.158668 25 C 4.868464 4.321529 7.245374 5.534895 5.046619 26 C 9.121539 9.147844 2.509727 10.486505 10.512991 27 C 8.108485 7.569867 2.479903 9.408988 8.940795 28 C 10.316312 10.141114 3.778348 11.673623 11.519064 29 C 9.428771 8.737528 3.759335 10.712047 10.097856 30 C 10.459646 9.962883 4.270504 11.781718 11.336337 31 C 11.804685 11.180047 5.699206 13.112170 12.543591 32 H 2.737063 3.848248 4.306415 3.965321 4.814158 33 H 4.134940 4.488027 3.615729 5.466168 5.743750 34 H 2.891694 4.127452 4.771043 4.169369 5.121763 35 H 4.557351 3.838213 4.084241 5.576604 4.990210 36 H 3.362632 2.994980 5.340599 4.143312 3.838147 37 H 4.538614 4.624577 4.295120 5.499221 5.569499 38 H 4.017312 2.902305 4.920625 5.072545 4.221581 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646618 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659553 4.779523 7.089170 4.344971 5.339381 43 H 7.570610 8.327178 2.219003 8.912165 9.579554 44 H 5.755364 4.870751 7.951383 6.316574 5.500911 45 H 9.244943 9.539867 2.743335 10.612681 10.879390 46 H 7.344929 6.609480 2.665950 8.600234 7.968651 47 H 11.248123 11.171500 4.654609 12.614360 12.548306 48 H 9.768578 8.819917 4.627223 10.996813 10.146686 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034222 8.842611 0.000000 24 C 7.809745 2.537811 9.794823 0.000000 25 C 2.087964 7.656293 5.589231 7.938332 0.000000 26 C 8.860954 3.027166 11.096148 1.402481 9.063282 27 C 7.964167 3.773350 9.752121 1.402074 7.737704 28 C 9.897133 4.409801 12.199400 2.423938 9.886059 29 C 9.100080 4.955237 10.985586 2.424430 8.681706 30 C 10.010088 5.216333 12.154656 2.801100 9.716542 31 C 11.236088 6.621420 13.424523 4.229821 10.792463 32 H 4.930145 4.212457 4.835367 5.685516 6.023397 33 H 3.204903 3.814906 6.126656 4.638930 3.869539 34 H 2.645420 4.587726 5.111640 6.034165 4.133730 35 H 6.388396 4.860804 5.730790 4.884356 6.510189 36 H 6.128445 5.779451 4.318538 6.387750 6.558244 37 H 6.990522 4.636657 5.932658 5.352276 7.578217 38 H 3.678118 5.655565 5.122437 5.609565 3.143104 39 H 4.679337 7.269674 3.373134 7.411562 4.271897 40 H 4.997374 8.505791 2.161842 9.976018 6.280272 41 H 5.756668 9.426396 2.144062 9.831603 5.516557 42 H 1.081221 6.931536 5.128265 8.198112 3.147717 43 H 7.601014 1.080641 9.813832 2.947278 8.460990 44 H 3.133524 8.476918 6.176844 8.503676 1.081383 45 H 9.019552 2.730977 11.340582 2.164020 9.448766 46 H 7.351707 4.035935 8.845521 2.145650 7.018348 47 H 10.754771 5.070999 13.190500 3.407457 10.803980 48 H 9.421902 5.897056 11.138245 3.408125 8.776216 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136431 8.072411 7.514963 8.387777 33 H 5.721140 4.944151 6.821091 6.181721 7.024290 34 H 7.062260 6.492016 8.281277 7.799318 8.611913 35 H 6.220031 4.672123 7.159055 5.857765 7.008490 36 H 7.680651 6.352840 8.737937 7.591642 8.703941 37 H 6.509313 5.543343 7.605436 6.793225 7.734017 38 H 6.934327 5.261372 7.787769 6.336946 7.532035 39 H 8.798645 7.011778 9.683945 8.086944 9.371946 40 H 11.143493 10.233278 12.379579 11.563764 12.577489 41 H 11.211146 9.483308 12.144323 10.562406 11.853845 42 H 9.180950 8.513925 10.297778 9.705986 10.541586 43 H 2.920386 4.319166 4.255578 5.319333 5.297537 44 H 9.627776 8.152905 10.338830 8.975310 10.043344 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341292 3.261742 0.000000 34 H 9.973346 2.603375 1.780094 0.000000 35 H 8.249931 3.058834 4.249789 4.735871 0.000000 36 H 9.982316 2.499367 4.712256 4.526214 1.776515 37 H 9.042527 2.476769 4.853557 4.871828 1.774490 38 H 8.699049 4.031752 2.587882 3.459652 3.476234 39 H 10.520370 4.305857 4.524071 4.585744 3.527395 40 H 13.934693 4.492632 6.144181 4.649091 6.449382 41 H 12.998068 5.792897 6.597536 6.122848 5.550084 42 H 11.814013 4.889322 3.590344 2.545345 6.820991 43 H 6.631972 5.145994 4.654057 5.368065 5.917944 44 H 11.022234 6.955344 4.763075 5.185874 7.106260 45 H 4.580463 6.837739 5.915721 7.074733 6.688127 46 H 4.597401 5.567257 4.465409 5.991480 3.809979 47 H 2.673269 8.950976 7.705404 9.117834 8.180186 48 H 2.674341 8.044106 6.678920 8.328837 6.072709 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977416 4.811926 0.000000 39 H 3.143791 4.689567 2.417421 0.000000 40 H 4.950467 6.148078 6.050198 4.949954 0.000000 41 H 4.505076 6.273573 4.772283 2.500857 4.298288 42 H 6.392292 7.163627 4.507819 5.346333 4.632123 43 H 6.816165 5.599038 6.648989 8.330263 9.345326 44 H 7.241571 8.324759 3.667312 4.655994 7.096525 45 H 7.994181 6.725703 7.455432 9.302794 11.180641 46 H 5.518002 4.926221 4.358766 5.995185 9.476965 47 H 9.725444 8.521577 8.815306 10.740903 13.282383 48 H 7.835190 7.203356 6.429886 8.063308 11.906427 41 42 43 44 45 41 H 0.000000 42 H 6.217342 0.000000 43 H 10.471579 7.594979 0.000000 44 H 5.780944 4.164694 9.283715 0.000000 45 H 11.649250 9.216808 2.258567 10.095869 0.000000 46 H 8.464601 7.965436 4.788841 7.408560 4.295500 47 H 13.195294 11.108149 4.705750 11.263793 2.454265 48 H 10.506709 10.117241 6.341161 8.950851 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758238 0.0626004 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322562040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 935. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 365 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1621 965. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000552 -0.000002414 -0.000001503 2 9 0.000000337 -0.000001789 -0.000000118 3 9 -0.000000232 0.000000974 0.000000207 4 8 -0.000000264 0.000001097 0.000000518 5 7 -0.000000100 -0.000000634 0.000002420 6 7 -0.000000028 -0.000000360 -0.000001026 7 7 -0.000000207 0.000000316 0.000002956 8 7 -0.000000110 -0.000001005 0.000004159 9 7 -0.000000518 0.000001782 -0.000000416 10 6 -0.000000137 -0.000000036 0.000000259 11 6 0.000000127 -0.000000332 -0.000001330 12 6 0.000000135 -0.000001117 0.000000967 13 6 0.000000030 0.000000300 0.000000190 14 6 -0.000000079 0.000000881 -0.000002016 15 6 0.000000280 -0.000000577 -0.000001377 16 6 0.000000161 -0.000000507 -0.000000344 17 6 -0.000000247 0.000001448 0.000000474 18 6 0.000000323 -0.000000803 -0.000001249 19 6 -0.000000153 -0.000000424 -0.000000234 20 6 -0.000000344 0.000001690 0.000000450 21 6 0.000000177 -0.000001439 0.000002952 22 6 0.000000351 -0.000002024 -0.000001523 23 6 0.000000012 0.000000747 0.000000474 24 6 0.000000133 -0.000000346 -0.000001054 25 6 -0.000000065 0.000000251 0.000003662 26 6 0.000000132 -0.000000884 -0.000001387 27 6 -0.000000153 0.000000845 -0.000000606 28 6 0.000000005 -0.000000435 -0.000001060 29 6 -0.000000332 0.000001448 -0.000000614 30 6 -0.000000263 0.000000775 -0.000000715 31 6 0.000000294 0.000001569 -0.000000809 32 1 0.000000300 -0.000001078 -0.000001470 33 1 0.000000155 -0.000001067 0.000001050 34 1 0.000000320 -0.000001817 0.000000786 35 1 -0.000000198 0.000001490 -0.000001807 36 1 -0.000000108 0.000001125 -0.000002054 37 1 0.000000072 0.000000508 -0.000003047 38 1 -0.000000265 0.000001157 0.000001341 39 1 -0.000000440 0.000002170 0.000000571 40 1 0.000000278 -0.000001124 -0.000000212 41 1 -0.000000486 0.000002603 0.000000661 42 1 0.000000323 -0.000002200 0.000002654 43 1 0.000000588 -0.000002789 -0.000001629 44 1 -0.000000419 0.000000953 0.000004591 45 1 0.000000432 -0.000001844 -0.000001572 46 1 -0.000000229 0.000001392 -0.000000575 47 1 0.000000265 -0.000000867 -0.000001298 48 1 -0.000000404 0.000002394 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004591 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000061 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= 3.00D-11 DEPred=-7.18D-12 R=-4.18D+00 Trust test=-4.18D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-6.97815824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24842 0.75158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 0.00000 -0.00000 0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 -0.00000 0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 -0.00000 0.00000 -0.00000 2.04891 R47 2.64965 0.00000 -0.00000 0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 -0.00000 0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 -0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 0.00000 -0.00000 1.92523 A15 1.94056 0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 0.00000 -0.00000 0.00162 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 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 0.000026 0.000004 NO Predicted change in Energy=-2.865336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709269 2.571364 2 9 0 -3.564334 -1.101383 1.742721 3 9 0 -7.000655 -1.092418 -1.427744 4 8 0 -0.861641 0.273334 -1.259786 5 7 0 -2.120098 2.033935 0.719868 6 7 0 1.546555 -1.026233 0.237133 7 7 0 -1.816558 2.732718 -0.393787 8 7 0 -3.499022 3.732982 0.722368 9 7 0 8.638074 0.955691 -1.671401 10 6 0 -1.551098 -0.214863 -0.139025 11 6 0 -0.886723 -1.567965 0.262911 12 6 0 -1.421555 0.801590 1.018296 13 6 0 -3.028170 -0.455073 -0.473508 14 6 0 -0.802802 -2.519050 -0.932065 15 6 0 0.476094 -1.389256 0.874510 16 6 0 -3.962145 -0.883087 0.470039 17 6 0 -3.505825 -0.255416 -1.770191 18 6 0 2.646859 -0.972231 1.061827 19 6 0 -5.298108 -1.104226 0.181640 20 6 0 -4.838133 -0.464450 -2.111030 21 6 0 -3.125343 2.640821 1.368304 22 6 0 2.399013 -1.310564 2.369016 23 6 0 -5.713731 -0.885734 -1.123070 24 6 0 3.941207 -0.567678 0.495451 25 6 0 -2.673263 3.739747 -0.348547 26 6 0 5.121317 -0.598897 1.252629 27 6 0 4.005413 -0.137023 -0.837300 28 6 0 6.329457 -0.207873 0.701074 29 6 0 5.208896 0.255641 -1.400062 30 6 0 6.380264 0.223332 -0.632142 31 6 0 7.625032 0.627051 -1.205560 32 1 0 -1.531940 -2.012258 1.027365 33 1 0 -0.362458 1.029545 1.164174 34 1 0 -1.834806 0.404883 1.945663 35 1 0 -0.143713 -2.105451 -1.696714 36 1 0 -1.792610 -2.678744 -1.367354 37 1 0 -0.405885 -3.486458 -0.613709 38 1 0 -1.052407 1.228930 -1.322056 39 1 0 -2.797166 0.066038 -2.525143 40 1 0 -5.986651 -1.434908 0.949967 41 1 0 -5.197082 -0.306509 -3.121713 42 1 0 -3.540228 2.262353 2.292248 43 1 0 3.081813 -1.342834 3.205991 44 1 0 -2.693199 4.502181 -1.115154 45 1 0 5.103093 -0.937988 2.283152 46 1 0 3.093015 -0.114439 -1.422610 47 1 0 7.237085 -0.236630 1.294424 48 1 0 5.248637 0.588954 -2.431689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603971 4.267252 6.291342 0.000000 5 N 5.065628 3.600315 6.181113 2.932995 0.000000 6 N 2.560129 5.328567 8.708100 3.119142 4.800209 7 N 5.924174 4.724375 6.524998 2.776758 1.349319 8 N 7.146093 4.941303 6.337894 4.780573 2.188195 9 N 9.347200 12.836920 15.774155 9.533080 11.073348 10 C 3.855033 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663278 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915613 4.097599 6.379214 2.812165 5.019345 15 C 1.747907 4.142670 7.828810 3.018105 4.299113 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249029 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646048 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946986 3.786422 6.064074 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129210 5.858988 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627166 11.121977 5.182229 6.599862 25 C 7.065176 5.348266 6.575774 4.016012 2.087414 26 C 4.701655 8.713967 12.424580 6.547427 7.723584 27 C 4.970653 8.055281 11.063225 4.902560 6.682793 28 C 6.075740 9.988517 13.527977 7.469164 8.741913 29 C 6.288124 9.417439 12.283777 6.072183 7.833938 30 C 6.762371 10.309697 13.468971 7.269224 8.795588 31 C 8.187135 11.699648 14.728091 8.494214 10.032655 32 H 2.769453 2.339241 6.064694 3.302164 4.100264 33 H 3.272990 3.889419 7.435484 2.587782 2.072560 34 H 3.395218 2.302453 6.348841 3.352500 2.058586 35 H 4.378018 4.953636 6.936587 2.522884 5.184639 36 H 4.785773 3.911475 5.444614 3.097263 5.164600 37 H 3.825248 4.606207 7.062937 3.842026 5.932258 38 H 5.199043 4.597064 6.386038 0.976439 2.440789 39 H 6.456632 4.490666 4.496179 2.321715 3.855014 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450069 42 H 5.850904 3.408414 6.088300 4.873189 2.131038 43 H 2.446998 6.809605 11.099116 6.173005 6.681561 44 H 8.000522 6.350296 7.067632 4.610712 3.128576 45 H 4.433103 8.685795 12.660779 7.042567 7.965593 46 H 4.898829 7.437316 10.140939 3.976957 6.031773 47 H 6.776344 10.845249 14.520876 8.507256 9.645852 48 H 7.111680 9.897039 12.404841 6.229644 8.143619 6 7 8 9 10 6 N 0.000000 7 N 5.083139 0.000000 8 N 6.952944 2.253224 0.000000 9 N 7.606587 10.681266 12.678824 0.000000 10 C 3.224170 2.970456 4.485743 10.370034 0.000000 11 C 2.492986 4.448788 5.927500 10.041521 1.560074 12 C 3.572230 2.424718 3.605066 10.414141 1.545752 13 C 4.664691 3.411212 4.380825 11.812131 1.533402 14 C 3.019106 5.375733 7.006758 10.087149 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646100 12.912489 2.575000 17 C 5.490907 3.698250 4.703213 12.204541 2.546233 18 C 1.376119 5.980597 7.747652 6.861637 4.431534 19 C 6.845332 5.212912 5.189189 14.208947 3.864437 20 C 6.825959 4.722364 5.238301 13.557958 3.841314 21 C 6.045946 2.196891 1.322757 12.266110 3.592384 22 C 2.313537 6.461598 7.933198 7.770891 4.805644 23 C 7.387939 5.367775 5.444550 14.479842 4.329657 24 C 2.451807 6.695910 8.596754 5.392259 5.540077 25 C 6.392531 1.322913 1.352326 11.723789 4.116078 26 C 3.740692 7.870480 9.662122 4.830556 6.826808 27 C 2.826851 6.505955 8.586387 4.832318 5.600756 28 C 4.874536 8.729453 10.589135 3.508878 7.925210 29 C 4.211455 7.517014 9.613763 3.510406 6.892685 30 C 5.067721 8.575647 10.571312 2.591161 7.958749 31 C 6.462399 9.707545 11.709325 1.162439 9.276189 32 H 3.327738 4.961398 6.080314 10.932576 2.142769 33 H 2.954650 2.728085 4.164348 9.436922 2.158644 34 H 4.049786 3.300329 3.916926 11.093590 2.193285 35 H 2.785944 5.282414 7.155233 9.300054 2.825146 36 H 4.056500 5.498393 6.956221 11.049919 2.763662 37 H 3.254022 6.380948 7.966989 10.131366 3.498595 38 H 3.777755 1.925354 4.054118 9.700624 1.932045 39 H 5.262237 3.551823 4.948273 11.501524 2.706502 40 H 7.577885 6.046855 5.739964 15.048890 4.727424 41 H 7.568123 5.301549 5.829053 13.968110 4.711478 42 H 6.396378 3.225999 2.151504 12.873574 4.000541 43 H 3.357286 7.318645 8.674081 7.742364 5.824544 44 H 7.097010 2.102349 2.148838 11.886326 4.950528 45 H 4.104015 8.277780 9.912133 5.632104 7.118153 46 H 2.444925 5.767901 7.928338 5.652853 4.819281 47 H 5.841530 9.676546 11.460762 3.490059 8.904348 48 H 4.841162 7.659356 9.816034 3.492967 7.220722 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438505 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450150 4.842504 5.822604 20 C 4.739935 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603647 6.108204 5.427311 22 C 3.911266 4.569724 6.185962 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523634 24 C 4.935946 5.559449 7.037313 5.324591 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165646 6.695181 8.331530 6.599626 4.727129 27 C 5.214504 5.811730 7.050163 5.366746 4.117581 28 C 7.356296 7.822904 9.434296 7.673186 5.973910 29 C 6.576290 7.078798 8.319428 6.637653 5.502616 30 C 7.537835 7.995417 9.434195 7.694611 6.303147 31 C 8.912042 9.317550 10.733015 9.000063 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576369 34 H 2.760914 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620471 6.463347 41 H 5.623713 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871508 3.911012 6.383691 5.610265 43 H 4.945876 5.446548 7.187401 5.796311 3.496817 44 H 6.481442 4.456799 5.009818 7.273569 6.979413 45 H 6.352648 6.870008 8.599408 6.907747 4.857678 46 H 4.559829 5.213298 6.203688 4.604365 3.708126 47 H 8.296550 8.725032 10.418674 8.649074 6.871381 48 H 7.039589 7.512593 8.569131 6.966238 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731627 4.287552 6.816626 4.489372 4.968110 22 C 6.652307 7.287900 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790310 1.469619 9.260200 9.158669 25 C 4.868459 4.321522 7.245384 5.534889 5.046611 26 C 9.121540 9.147842 2.509727 10.486506 10.512989 27 C 8.108497 7.569875 2.479904 9.408997 8.940800 28 C 10.316315 10.141113 3.778348 11.673625 11.519063 29 C 9.428784 8.737536 3.759335 10.712057 10.097861 30 C 10.459655 9.962887 4.270505 11.781724 11.336339 31 C 11.804695 11.180051 5.699207 13.112178 12.543594 32 H 2.737067 3.848251 4.306414 3.965324 4.814161 33 H 4.134940 4.488026 3.615739 5.466169 5.743749 34 H 2.891696 4.127453 4.771051 4.169371 5.121765 35 H 4.557347 3.838207 4.084241 5.576599 4.990203 36 H 3.362630 2.994980 5.340598 4.143309 3.838146 37 H 4.538615 4.624577 4.295114 5.499223 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659543 4.779514 7.089183 4.344959 5.339370 43 H 7.570610 8.327175 2.219003 8.912167 9.579552 44 H 5.755360 4.870745 7.951393 6.316568 5.500903 45 H 9.244940 9.539862 2.743336 10.612680 10.879386 46 H 7.344945 6.609492 2.665950 8.600247 7.968660 47 H 11.248123 11.171497 4.654609 12.614361 12.548303 48 H 9.768593 8.819929 4.627223 10.996826 10.146694 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034212 8.842611 0.000000 24 C 7.809767 2.537811 9.794825 0.000000 25 C 2.087964 7.656290 5.589223 7.938353 0.000000 26 C 8.860957 3.027165 11.096148 1.402481 9.063282 27 C 7.964219 3.773351 9.752128 1.402074 7.737760 28 C 9.897146 4.409801 12.199400 2.423938 9.886069 29 C 9.100136 4.955239 10.985593 2.424430 8.681768 30 C 10.010125 5.216334 12.154660 2.801100 9.716581 31 C 11.236130 6.621421 13.424527 4.229821 10.792508 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814902 6.126655 4.638948 3.869540 34 H 2.645420 4.587724 5.111642 6.034179 4.133730 35 H 6.388392 4.860809 5.730784 4.884353 6.510185 36 H 6.128440 5.779453 4.318536 6.387746 6.558243 37 H 6.990520 4.636660 5.932659 5.352263 7.578215 38 H 3.678116 5.655559 5.122436 5.609573 3.143103 39 H 4.679330 7.269670 3.373134 7.411562 4.271891 40 H 4.997365 8.505794 2.161842 9.976023 6.280266 41 H 5.756658 9.426394 2.144062 9.831603 5.516548 42 H 1.081221 6.931538 5.128253 8.198135 3.147717 43 H 7.601012 1.080640 9.813832 2.947279 8.460985 44 H 3.133524 8.476914 6.176836 8.503697 1.081383 45 H 9.019533 2.730976 11.340580 2.164020 9.448743 46 H 7.351778 4.035937 8.845530 2.145650 7.018428 47 H 10.754771 5.070998 13.190499 3.407457 10.803977 48 H 9.421977 5.897058 11.138254 3.408125 8.776301 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387776 33 H 5.721140 4.944196 6.821099 6.181765 7.024317 34 H 7.062260 6.492049 8.281283 7.799351 8.611934 35 H 6.220038 4.672103 7.159058 5.857745 7.008481 36 H 7.680655 6.352824 8.737938 7.591625 8.703932 37 H 6.509316 5.543307 7.605432 6.793189 7.733996 38 H 6.934322 5.261402 7.787770 6.336978 7.532051 39 H 8.798641 7.011785 9.683943 8.086951 9.371948 40 H 11.143495 10.233287 12.379583 11.563774 12.577496 41 H 11.211143 9.483311 12.144321 10.562408 11.853845 42 H 9.180955 8.513975 10.297792 9.706040 10.541623 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627776 8.152964 10.338840 8.975376 10.043385 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341321 3.261743 0.000000 34 H 9.973370 2.603376 1.780094 0.000000 35 H 8.249921 3.058834 4.249792 4.735872 0.000000 36 H 9.982306 2.499366 4.712258 4.526214 1.776515 37 H 9.042504 2.476770 4.853559 4.871830 1.774490 38 H 8.699067 4.031752 2.587880 3.459652 3.476232 39 H 10.520373 4.305859 4.524070 4.585745 3.527389 40 H 13.934701 4.492635 6.144181 4.649093 6.449378 41 H 12.998069 5.792900 6.597534 6.122849 5.550077 42 H 11.814056 4.889320 3.590347 2.545345 6.820986 43 H 6.631974 5.145994 4.654052 5.368061 5.917949 44 H 11.022282 6.955345 4.763076 5.185874 7.106257 45 H 4.580463 6.837742 5.915703 7.074718 6.688144 46 H 4.597401 5.567253 4.465473 5.991526 3.809943 47 H 2.673269 8.950976 7.705402 9.117832 8.180194 48 H 2.674341 8.044102 6.678977 8.328880 6.072680 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950463 6.148080 6.050198 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392284 7.163625 4.507817 5.346326 4.632111 43 H 6.816167 5.599042 6.648981 8.330259 9.345328 44 H 7.241571 8.324758 3.667312 4.655989 7.096519 45 H 7.994194 6.725722 7.455416 9.302788 11.180641 46 H 5.517974 4.926168 4.358816 5.995197 9.476977 47 H 9.725450 8.521581 8.815300 10.740899 13.282384 48 H 7.835165 7.203308 6.429930 8.063319 11.906439 41 42 43 44 45 41 H 0.000000 42 H 6.217331 0.000000 43 H 10.471576 7.594980 0.000000 44 H 5.780935 4.164694 9.283709 0.000000 45 H 11.649246 9.216792 2.258563 10.095845 0.000000 46 H 8.464606 7.965503 4.788845 7.408643 4.295500 47 H 13.195290 11.108152 4.705748 11.263789 2.454264 48 H 10.506714 10.117311 6.341165 8.950942 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319368592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2427 774. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 357. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2540 2085. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000502 -0.000002321 -0.000001590 2 9 0.000000320 -0.000001737 -0.000000378 3 9 -0.000000198 0.000000983 0.000000244 4 8 -0.000000224 0.000001103 0.000000469 5 7 0.000000151 -0.000000800 0.000002181 6 7 0.000000062 -0.000000187 -0.000001083 7 7 -0.000000243 0.000000268 0.000002899 8 7 -0.000000025 -0.000000748 0.000003945 9 7 -0.000000320 0.000001859 -0.000000481 10 6 -0.000000002 0.000000062 0.000000139 11 6 0.000000137 -0.000000301 -0.000001189 12 6 0.000000118 -0.000000991 0.000001047 13 6 -0.000000050 0.000000282 0.000000181 14 6 -0.000000050 0.000000805 -0.000002064 15 6 0.000000186 -0.000000778 -0.000001279 16 6 0.000000169 -0.000000620 0.000000044 17 6 -0.000000299 0.000001443 0.000000382 18 6 0.000000267 -0.000000855 -0.000001199 19 6 0.000000047 -0.000000408 -0.000000050 20 6 -0.000000307 0.000001700 0.000000442 21 6 0.000000092 -0.000001365 0.000002992 22 6 0.000000446 -0.000002061 -0.000001547 23 6 -0.000000168 0.000000761 0.000000211 24 6 0.000000074 -0.000000308 -0.000001098 25 6 -0.000000219 0.000000153 0.000003969 26 6 0.000000211 -0.000000940 -0.000001325 27 6 -0.000000119 0.000000904 -0.000000679 28 6 0.000000131 -0.000000392 -0.000001155 29 6 -0.000000265 0.000001473 -0.000000548 30 6 -0.000000133 0.000000819 -0.000000762 31 6 -0.000000202 0.000001400 -0.000000619 32 1 0.000000244 -0.000001018 -0.000001485 33 1 0.000000145 -0.000001093 0.000001067 34 1 0.000000299 -0.000001858 0.000000763 35 1 -0.000000193 0.000001512 -0.000001805 36 1 -0.000000122 0.000001142 -0.000002054 37 1 0.000000047 0.000000518 -0.000003013 38 1 -0.000000269 0.000001123 0.000001366 39 1 -0.000000420 0.000002152 0.000000602 40 1 0.000000215 -0.000001129 -0.000000221 41 1 -0.000000501 0.000002591 0.000000668 42 1 0.000000263 -0.000002265 0.000002772 43 1 0.000000581 -0.000002795 -0.000001648 44 1 -0.000000377 0.000000868 0.000004617 45 1 0.000000422 -0.000001885 -0.000001609 46 1 -0.000000228 0.000001412 -0.000000534 47 1 0.000000227 -0.000000898 -0.000001334 48 1 -0.000000423 0.000002418 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004617 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000020 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -6.37D-12 DEPred=-2.87D-11 R= 2.22D-01 Trust test= 2.22D-01 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-6.15498516D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77493 0.22507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 -0.00000 0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 -0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 0.00000 -0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 -0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 0.00000 1.56303 A2 1.87064 0.00000 -0.00000 0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95649 0.00000 -0.00000 0.00000 -0.00000 1.95649 A7 1.79293 0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 -0.00000 0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 -0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 -0.00000 0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 0.00000 0.00000 -0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 -0.00000 0.00000 1.87786 A24 1.89467 0.00000 -0.00000 -0.00000 -0.00000 1.89467 A25 1.94538 0.00000 -0.00000 0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 -0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 -0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 -0.00000 0.00000 -0.00000 1.92303 A31 1.93081 0.00000 -0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 -0.00000 0.00000 -0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 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0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00162 -0.00000 0.00000 -0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.898490D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709271 2.571365 2 9 0 -3.564334 -1.101381 1.742722 3 9 0 -7.000656 -1.092418 -1.427743 4 8 0 -0.861640 0.273331 -1.259786 5 7 0 -2.120097 2.033936 0.719865 6 7 0 1.546554 -1.026234 0.237134 7 7 0 -1.816556 2.732716 -0.393791 8 7 0 -3.499019 3.732983 0.722364 9 7 0 8.638072 0.955696 -1.671399 10 6 0 -1.551098 -0.214864 -0.139025 11 6 0 -0.886724 -1.567966 0.262912 12 6 0 -1.421554 0.801590 1.018294 13 6 0 -3.028170 -0.455073 -0.473508 14 6 0 -0.802803 -2.519052 -0.932062 15 6 0 0.476093 -1.389257 0.874511 16 6 0 -3.962145 -0.883086 0.470039 17 6 0 -3.505825 -0.255418 -1.770190 18 6 0 2.646859 -0.972232 1.061827 19 6 0 -5.298109 -1.104225 0.181641 20 6 0 -4.838133 -0.464452 -2.111030 21 6 0 -3.125341 2.640822 1.368301 22 6 0 2.399014 -1.310565 2.369017 23 6 0 -5.713731 -0.885735 -1.123069 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673260 3.739747 -0.348552 26 6 0 5.121319 -0.598906 1.252626 27 6 0 4.005410 -0.137013 -0.837296 28 6 0 6.329457 -0.207881 0.701071 29 6 0 5.208893 0.255653 -1.400058 30 6 0 6.380262 0.223334 -0.632141 31 6 0 7.625031 0.627056 -1.205559 32 1 0 -1.531941 -2.012257 1.027367 33 1 0 -0.362457 1.029545 1.164172 34 1 0 -1.834805 0.404885 1.945662 35 1 0 -0.143713 -2.105454 -1.696712 36 1 0 -1.792610 -2.678746 -1.367351 37 1 0 -0.405886 -3.486459 -0.613706 38 1 0 -1.052406 1.228927 -1.322058 39 1 0 -2.797166 0.066035 -2.525143 40 1 0 -5.986651 -1.434906 0.949968 41 1 0 -5.197082 -0.306513 -3.121713 42 1 0 -3.540226 2.262356 2.292245 43 1 0 3.081813 -1.342835 3.205992 44 1 0 -2.693196 4.502179 -1.115160 45 1 0 5.103095 -0.938006 2.283147 46 1 0 3.093011 -0.114422 -1.422604 47 1 0 7.237087 -0.236645 1.294419 48 1 0 5.248632 0.588974 -2.431682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603972 4.267252 6.291342 0.000000 5 N 5.065629 3.600315 6.181113 2.932995 0.000000 6 N 2.560129 5.328566 8.708099 3.119141 4.800208 7 N 5.924175 4.724375 6.524998 2.776758 1.349319 8 N 7.146095 4.941303 6.337895 4.780573 2.188195 9 N 9.347200 12.836919 15.774154 9.533078 11.073344 10 C 3.855034 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663280 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915613 4.097599 6.379214 2.812165 5.019345 15 C 1.747907 4.142670 7.828810 3.018105 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646047 19 C 6.528530 2.333015 2.342845 4.863911 4.498611 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946988 3.786422 6.064075 4.199547 1.341379 22 C 1.711330 5.999793 10.139860 5.129211 5.858988 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627165 11.121977 5.182229 6.599860 25 C 7.065178 5.348267 6.575775 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547428 7.723586 27 C 4.970653 8.055279 11.063223 4.902557 6.682784 28 C 6.075740 9.988517 13.527977 7.469164 8.741914 29 C 6.288124 9.417437 12.283775 6.072179 7.833930 30 C 6.762371 10.309696 13.468970 7.269222 8.795584 31 C 8.187135 11.699647 14.728091 8.494212 10.032651 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272991 3.889419 7.435485 2.587782 2.072561 34 H 3.395220 2.302453 6.348841 3.352500 2.058586 35 H 4.378017 4.953637 6.936587 2.522884 5.184639 36 H 4.785773 3.911476 5.444614 3.097263 5.164600 37 H 3.825246 4.606207 7.062937 3.842025 5.932258 38 H 5.199044 4.597064 6.386038 0.976439 2.440789 39 H 6.456632 4.490666 4.496179 2.321715 3.855014 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850906 3.408414 6.088300 4.873189 2.131038 43 H 2.446998 6.809605 11.099116 6.173005 6.681562 44 H 8.000524 6.350296 7.067633 4.610712 3.128576 45 H 4.433103 8.685797 12.660779 7.042569 7.965600 46 H 4.898828 7.437313 10.140937 3.976950 6.031759 47 H 6.776344 10.845250 14.520876 8.507258 9.645856 48 H 7.111679 9.897036 12.404839 6.229639 8.143607 6 7 8 9 10 6 N 0.000000 7 N 5.083137 0.000000 8 N 6.952942 2.253224 0.000000 9 N 7.606587 10.681261 12.678817 0.000000 10 C 3.224169 2.970456 4.485743 10.370032 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572229 2.424718 3.605066 10.414138 1.545752 13 C 4.664691 3.411212 4.380825 11.812130 1.533402 14 C 3.019107 5.375733 7.006758 10.087150 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292293 4.646101 12.912488 2.575000 17 C 5.490906 3.698250 4.703213 12.204540 2.546233 18 C 1.376119 5.980597 7.747652 6.861637 4.431534 19 C 6.845332 5.212912 5.189190 14.208946 3.864437 20 C 6.825958 4.722364 5.238302 13.557957 3.841314 21 C 6.045945 2.196891 1.322757 12.266104 3.592384 22 C 2.313537 6.461599 7.933199 7.770891 4.805644 23 C 7.387939 5.367775 5.444550 14.479841 4.329657 24 C 2.451807 6.695908 8.596751 5.392259 5.540076 25 C 6.392529 1.322913 1.352326 11.723783 4.116078 26 C 3.740691 7.870483 9.662126 4.830556 6.826809 27 C 2.826851 6.505946 8.586377 4.832318 5.600752 28 C 4.874536 8.729454 10.589137 3.508879 7.925211 29 C 4.211455 7.517004 9.613753 3.510407 6.892682 30 C 5.067721 8.575642 10.571307 2.591161 7.958748 31 C 6.462399 9.707540 11.709320 1.162439 9.276188 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954649 2.728085 4.164348 9.436919 2.158644 34 H 4.049785 3.300329 3.916926 11.093587 2.193285 35 H 2.785944 5.282414 7.155233 9.300055 2.825146 36 H 4.056500 5.498393 6.956221 11.049920 2.763662 37 H 3.254023 6.380948 7.966989 10.131369 3.498595 38 H 3.777754 1.925354 4.054118 9.700621 1.932045 39 H 5.262237 3.551823 4.948273 11.501523 2.706502 40 H 7.577884 6.046855 5.739965 15.048889 4.727424 41 H 7.568123 5.301550 5.829054 13.968109 4.711478 42 H 6.396377 3.225999 2.151504 12.873569 4.000541 43 H 3.357286 7.318645 8.674082 7.742364 5.824544 44 H 7.097009 2.102349 2.148838 11.886319 4.950528 45 H 4.104014 8.277788 9.912142 5.632104 7.118156 46 H 2.444926 5.767886 7.928322 5.652853 4.819276 47 H 5.841530 9.676550 11.460767 3.490059 8.904350 48 H 4.841163 7.659342 9.816018 3.492967 7.220718 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438504 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450150 4.842504 5.822604 20 C 4.739935 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603647 6.108204 5.427311 22 C 3.911266 4.569725 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935945 5.559447 7.037313 5.324592 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165645 6.695183 8.331530 6.599624 4.727128 27 C 5.214505 5.811723 7.050160 5.366750 4.117581 28 C 7.356296 7.822905 9.434296 7.673185 5.973910 29 C 6.576290 7.078792 8.319425 6.637657 5.502616 30 C 7.537835 7.995415 9.434194 7.694612 6.303147 31 C 8.912042 9.317547 10.733014 9.000065 7.713593 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576368 34 H 2.760914 1.090029 2.831259 4.230335 3.115536 35 H 2.163581 4.177923 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463347 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911012 6.383691 5.610265 43 H 4.945876 5.446549 7.187401 5.796311 3.496817 44 H 6.481442 4.456799 5.009818 7.273569 6.979413 45 H 6.352647 6.870014 8.599410 6.907742 4.857677 46 H 4.559829 5.213287 6.203684 4.604372 3.708126 47 H 8.296549 8.725036 10.418675 8.649071 6.871381 48 H 7.039589 7.512584 8.569127 6.966243 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287552 6.816625 4.489372 4.968111 22 C 6.652307 7.287901 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790310 1.469619 9.260200 9.158668 25 C 4.868459 4.321523 7.245383 5.534889 5.046611 26 C 9.121541 9.147842 2.509727 10.486507 10.512989 27 C 8.108494 7.569873 2.479904 9.408995 8.940798 28 C 10.316315 10.141114 3.778348 11.673626 11.519063 29 C 9.428782 8.737534 3.759335 10.712055 10.097859 30 C 10.459654 9.962886 4.270505 11.781723 11.336338 31 C 11.804694 11.180050 5.699207 13.112177 12.543593 32 H 2.737066 3.848251 4.306414 3.965324 4.814161 33 H 4.134940 4.488026 3.615739 5.466169 5.743749 34 H 2.891696 4.127453 4.771051 4.169371 5.121765 35 H 4.557347 3.838207 4.084241 5.576599 4.990203 36 H 3.362630 2.994980 5.340598 4.143309 3.838146 37 H 4.538615 4.624577 4.295114 5.499223 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659543 4.779514 7.089183 4.344960 5.339371 43 H 7.570610 8.327175 2.219003 8.912167 9.579552 44 H 5.755360 4.870745 7.951392 6.316568 5.500903 45 H 9.244942 9.539863 2.743336 10.612681 10.879387 46 H 7.344942 6.609489 2.665950 8.600245 7.968657 47 H 11.248124 11.171498 4.654609 12.614361 12.548304 48 H 9.768590 8.819926 4.627223 10.996823 10.146692 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034212 8.842611 0.000000 24 C 7.809765 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589224 7.938351 0.000000 26 C 8.860961 3.027165 11.096148 1.402481 9.063285 27 C 7.964210 3.773351 9.752126 1.402074 7.737750 28 C 9.897148 4.409801 12.199400 2.423938 9.886071 29 C 9.100127 4.955238 10.985591 2.424430 8.681757 30 C 10.010121 5.216334 12.154659 2.801100 9.716576 31 C 11.236125 6.621421 13.424527 4.229821 10.792502 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814903 6.126656 4.638947 3.869540 34 H 2.645420 4.587725 5.111642 6.034177 4.133730 35 H 6.388392 4.860808 5.730784 4.884353 6.510185 36 H 6.128440 5.779453 4.318536 6.387746 6.558243 37 H 6.990520 4.636660 5.932659 5.352264 7.578215 38 H 3.678116 5.655559 5.122436 5.609572 3.143103 39 H 4.679331 7.269671 3.373134 7.411562 4.271892 40 H 4.997365 8.505794 2.161842 9.976022 6.280266 41 H 5.756658 9.426394 2.144062 9.831602 5.516549 42 H 1.081222 6.931539 5.128253 8.198133 3.147717 43 H 7.601013 1.080641 9.813833 2.947279 8.460986 44 H 3.133524 8.476915 6.176837 8.503694 1.081383 45 H 9.019541 2.730976 11.340581 2.164020 9.448752 46 H 7.351764 4.035936 8.845528 2.145650 7.018411 47 H 10.754776 5.070998 13.190500 3.407457 10.803982 48 H 9.421963 5.897057 11.138251 3.408125 8.776285 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387776 33 H 5.721143 4.944188 6.821100 6.181758 7.024314 34 H 7.062263 6.492043 8.281285 7.799346 8.611932 35 H 6.220036 4.672107 7.159056 5.857749 7.008483 36 H 7.680653 6.352827 8.737936 7.591628 8.703933 37 H 6.509313 5.543313 7.605430 6.793195 7.733998 38 H 6.934324 5.261396 7.787771 6.336972 7.532049 39 H 8.798641 7.011783 9.683943 8.086949 9.371947 40 H 11.143495 10.233286 12.379583 11.563772 12.577495 41 H 11.211143 9.483309 12.144321 10.562407 11.853844 42 H 9.180958 8.513967 10.297794 9.706032 10.541619 43 H 2.920385 4.319168 4.255578 5.319335 5.297539 44 H 9.627779 8.152953 10.338841 8.975364 10.043379 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341318 3.261743 0.000000 34 H 9.973367 2.603376 1.780094 0.000000 35 H 8.249923 3.058834 4.249791 4.735872 0.000000 36 H 9.982308 2.499366 4.712258 4.526215 1.776515 37 H 9.042506 2.476770 4.853559 4.871831 1.774490 38 H 8.699065 4.031752 2.587880 3.459652 3.476232 39 H 10.520372 4.305859 4.524070 4.585745 3.527389 40 H 13.934700 4.492635 6.144181 4.649092 6.449378 41 H 12.998068 5.792900 6.597535 6.122849 5.550077 42 H 11.814051 4.889320 3.590347 2.545345 6.820986 43 H 6.631974 5.145994 4.654053 5.368062 5.917949 44 H 11.022276 6.955345 4.763076 5.185874 7.106257 45 H 4.580463 6.837741 5.915710 7.074724 6.688140 46 H 4.597401 5.567254 4.465460 5.991517 3.809951 47 H 2.673269 8.950976 7.705406 9.117835 8.180192 48 H 2.674341 8.044103 6.678966 8.328872 6.072686 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950464 6.148080 6.050198 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392285 7.163625 4.507817 5.346326 4.632111 43 H 6.816167 5.599041 6.648982 8.330259 9.345328 44 H 7.241571 8.324758 3.667312 4.655989 7.096519 45 H 7.994190 6.725716 7.455421 9.302789 11.180642 46 H 5.517981 4.926179 4.358805 5.995194 9.476975 47 H 9.725447 8.521578 8.815302 10.740899 13.282385 48 H 7.835170 7.203317 6.429921 8.063316 11.906437 41 42 43 44 45 41 H 0.000000 42 H 6.217331 0.000000 43 H 10.471577 7.594981 0.000000 44 H 5.780936 4.164694 9.283710 0.000000 45 H 11.649247 9.216800 2.258564 10.095854 0.000000 46 H 8.464604 7.965490 4.788844 7.408625 4.295500 47 H 13.195290 11.108157 4.705749 11.263794 2.454264 48 H 10.506711 10.117299 6.341164 8.950924 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319922087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2617 2188. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1286 575. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000504 -0.000002314 -0.000001611 2 9 0.000000304 -0.000001731 -0.000000448 3 9 -0.000000189 0.000000981 0.000000248 4 8 -0.000000232 0.000001119 0.000000474 5 7 0.000000311 -0.000000855 0.000002046 6 7 0.000000066 -0.000000192 -0.000001077 7 7 -0.000000302 0.000000293 0.000002971 8 7 -0.000000017 -0.000000661 0.000003811 9 7 -0.000000330 0.000001850 -0.000000479 10 6 0.000000035 0.000000074 0.000000123 11 6 0.000000164 -0.000000305 -0.000001166 12 6 0.000000100 -0.000000974 0.000001055 13 6 -0.000000050 0.000000288 0.000000168 14 6 -0.000000051 0.000000796 -0.000002060 15 6 0.000000145 -0.000000788 -0.000001265 16 6 0.000000213 -0.000000644 0.000000184 17 6 -0.000000325 0.000001454 0.000000339 18 6 0.000000328 -0.000000852 -0.000001154 19 6 0.000000039 -0.000000416 -0.000000044 20 6 -0.000000286 0.000001707 0.000000441 21 6 0.000000048 -0.000001349 0.000003020 22 6 0.000000449 -0.000002043 -0.000001591 23 6 -0.000000203 0.000000764 0.000000163 24 6 0.000000038 -0.000000309 -0.000001121 25 6 -0.000000237 0.000000113 0.000004043 26 6 0.000000152 -0.000000924 -0.000001331 27 6 -0.000000125 0.000000868 -0.000000630 28 6 0.000000128 -0.000000412 -0.000001034 29 6 -0.000000383 0.000001443 -0.000000612 30 6 -0.000000184 0.000000798 -0.000000745 31 6 -0.000000029 0.000001459 -0.000000694 32 1 0.000000239 -0.000001016 -0.000001491 33 1 0.000000138 -0.000001093 0.000001066 34 1 0.000000290 -0.000001869 0.000000774 35 1 -0.000000189 0.000001518 -0.000001811 36 1 -0.000000130 0.000001141 -0.000002058 37 1 0.000000047 0.000000520 -0.000003015 38 1 -0.000000266 0.000001110 0.000001372 39 1 -0.000000419 0.000002154 0.000000611 40 1 0.000000210 -0.000001136 -0.000000214 41 1 -0.000000502 0.000002592 0.000000678 42 1 0.000000237 -0.000002293 0.000002829 43 1 0.000000574 -0.000002794 -0.000001653 44 1 -0.000000375 0.000000856 0.000004633 45 1 0.000000428 -0.000001852 -0.000001600 46 1 -0.000000208 0.000001391 -0.000000544 47 1 0.000000246 -0.000000866 -0.000001326 48 1 -0.000000399 0.000002398 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004633 RMS 0.000001253 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 0.000000040 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= -2.64D-11 DEPred=-1.90D-12 R= 1.39D+01 Trust test= 1.39D+01 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.32876839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91960 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 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0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.936268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709249 2.571362 2 9 0 -3.564336 -1.101406 1.742711 3 9 0 -7.000649 -1.092418 -1.427765 4 8 0 -0.861641 0.273361 -1.259770 5 7 0 -2.120116 2.033933 0.719895 6 7 0 1.546561 -1.026231 0.237128 7 7 0 -1.816573 2.732731 -0.393749 8 7 0 -3.499061 3.732963 0.722398 9 7 0 8.638092 0.955634 -1.671421 10 6 0 -1.551100 -0.214853 -0.139018 11 6 0 -0.886718 -1.567957 0.262903 12 6 0 -1.421566 0.801589 1.018314 13 6 0 -3.028169 -0.455066 -0.473508 14 6 0 -0.802792 -2.519027 -0.932083 15 6 0 0.476098 -1.389247 0.874504 16 6 0 -3.962144 -0.883096 0.470030 17 6 0 -3.505822 -0.255394 -1.770190 18 6 0 2.646864 -0.972222 1.061824 19 6 0 -5.298106 -1.104239 0.181625 20 6 0 -4.838127 -0.464430 -2.111036 21 6 0 -3.125376 2.640799 1.368327 22 6 0 2.399013 -1.310545 2.369015 23 6 0 -5.713726 -0.885732 -1.123084 24 6 0 3.941214 -0.567679 0.495447 25 6 0 -2.673291 3.739749 -0.348508 26 6 0 5.121311 -0.598825 1.252649 27 6 0 4.005437 -0.137109 -0.837331 28 6 0 6.329453 -0.207816 0.701089 29 6 0 5.208923 0.255540 -1.400097 30 6 0 6.380277 0.223302 -0.632154 31 6 0 7.625049 0.627007 -1.205576 32 1 0 -1.531932 -2.012261 1.027352 33 1 0 -0.362471 1.029550 1.164196 34 1 0 -1.834817 0.404871 1.945676 35 1 0 -0.143709 -2.105413 -1.696731 36 1 0 -1.792600 -2.678725 -1.367371 37 1 0 -0.405865 -3.486434 -0.613741 38 1 0 -1.052411 1.228957 -1.322031 39 1 0 -2.797162 0.066073 -2.525136 40 1 0 -5.986649 -1.434934 0.949946 41 1 0 -5.197074 -0.306479 -3.121718 42 1 0 -3.540265 2.262318 2.292264 43 1 0 3.081811 -1.342814 3.205992 44 1 0 -2.693229 4.502191 -1.115107 45 1 0 5.103074 -0.937842 2.283196 46 1 0 3.093049 -0.114580 -1.422660 47 1 0 7.237071 -0.236515 1.294459 48 1 0 5.248676 0.588786 -2.431745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432247 0.000000 3 F 8.740793 4.675494 0.000000 4 O 4.603959 4.267252 6.291342 0.000000 5 N 5.065609 3.600316 6.181109 2.932993 0.000000 6 N 2.560129 5.328574 8.708102 3.119148 4.800228 7 N 5.924154 4.724378 6.524997 2.776758 1.349319 8 N 7.146077 4.941298 6.337871 4.780567 2.188195 9 N 9.347202 12.836938 15.774159 9.533095 11.073400 10 C 3.855023 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094696 6.361182 2.389480 3.834543 12 C 3.663261 2.955945 6.379398 2.404622 1.447652 13 C 5.009695 2.369991 4.134902 2.417159 2.905837 14 C 3.915623 4.097597 6.379212 2.812165 5.019344 15 C 1.747908 4.142673 7.828811 3.018102 4.299115 16 C 5.222578 1.351158 3.588586 3.733996 3.458982 17 C 6.249024 3.613812 3.609942 2.744413 3.655369 18 C 2.535927 6.249744 9.964286 4.387583 5.646059 19 C 6.528529 2.333015 2.342845 4.863910 4.498608 20 C 7.393879 4.108485 2.353237 4.132969 4.652265 21 C 5.946971 3.786417 6.064056 4.199542 1.341379 22 C 1.711330 5.999794 10.139860 5.129202 5.858981 23 C 7.487969 3.588757 1.338551 4.990482 4.983477 24 C 3.976784 7.627176 11.121980 5.182234 6.599885 25 C 7.065157 5.348266 6.575763 4.016008 2.087414 26 C 4.701655 8.713967 12.424579 6.547417 7.723569 27 C 4.970655 8.055305 11.063234 4.902590 6.682872 28 C 6.075740 9.988521 13.527977 7.469159 8.741912 29 C 6.288126 9.417463 12.283785 6.072212 7.834020 30 C 6.762373 10.309713 13.468975 7.269236 8.795631 31 C 8.187137 11.699665 14.728097 8.494228 10.032703 32 H 2.769454 2.339244 6.064699 3.302164 4.100265 33 H 3.272970 3.889421 7.435483 2.587780 2.072560 34 H 3.395203 2.302456 6.348842 3.352500 2.058586 35 H 4.378029 4.953633 6.936579 2.522881 5.184636 36 H 4.785780 3.911470 5.444611 3.097269 5.164600 37 H 3.825264 4.606209 7.062940 3.842024 5.932259 38 H 5.199027 4.597065 6.386039 0.976439 2.440787 39 H 6.456626 4.490667 4.496179 2.321715 3.855009 40 H 6.931661 2.570470 2.607493 5.836679 5.199618 41 H 8.349395 5.192342 2.596162 4.753845 5.450063 42 H 5.850892 3.408405 6.088277 4.873184 2.131038 43 H 2.446997 6.809606 11.099116 6.172995 6.681552 44 H 8.000503 6.350296 7.067621 4.610710 3.128576 45 H 4.433104 8.685786 12.660775 7.042546 7.965541 46 H 4.898831 7.437350 10.140953 3.977010 6.031894 47 H 6.776344 10.845246 14.520872 8.507244 9.645829 48 H 7.111681 9.897071 12.404853 6.229686 8.143733 6 7 8 9 10 6 N 0.000000 7 N 5.083156 0.000000 8 N 6.952965 2.253224 0.000000 9 N 7.606587 10.681318 12.678897 0.000000 10 C 3.224178 2.970457 4.485738 10.370050 0.000000 11 C 2.492986 4.448790 5.927497 10.041520 1.560074 12 C 3.572248 2.424718 3.605067 10.414179 1.545752 13 C 4.664697 3.411213 4.380813 11.812144 1.533402 14 C 3.019098 5.375733 7.006751 10.087130 2.549144 15 C 1.297660 4.884210 6.485527 8.865571 2.552637 16 C 5.515484 4.292295 4.646089 12.912502 2.574999 17 C 5.490910 3.698248 4.703194 12.204548 2.546233 18 C 1.376119 5.980605 7.747669 6.861638 4.431538 19 C 6.845337 5.212913 5.189173 14.208958 3.864437 20 C 6.825961 4.722362 5.238278 13.557962 3.841314 21 C 6.045967 2.196891 1.322757 12.266175 3.592379 22 C 2.313536 6.461587 7.933196 7.770894 4.805639 23 C 7.387942 5.367774 5.444529 14.479848 4.329656 24 C 2.451807 6.695931 8.596786 5.392260 5.540085 25 C 6.392549 1.322913 1.352325 11.723855 4.116076 26 C 3.740694 7.870459 9.662110 4.830557 6.826803 27 C 2.826847 6.506039 8.586484 4.832318 5.600784 28 C 4.874538 8.729446 10.589140 3.508880 7.925210 29 C 4.211453 7.517101 9.613867 3.510407 6.892713 30 C 5.067721 8.575688 10.571370 2.591161 7.958763 31 C 6.462399 9.707594 11.709393 1.162439 9.276206 32 H 3.327737 4.961401 6.080312 10.932574 2.142770 33 H 2.954673 2.728082 4.164352 9.436966 2.158644 34 H 4.049804 3.300329 3.916926 11.093627 2.193286 35 H 2.785939 5.282411 7.155223 9.300037 2.825144 36 H 4.056495 5.498397 6.956212 11.049903 2.763664 37 H 3.254005 6.380949 7.966984 10.131329 3.498595 38 H 3.777764 1.925354 4.054113 9.700651 1.932045 39 H 5.262240 3.551820 4.948255 11.501530 2.706502 40 H 7.577889 6.046856 5.739950 15.048902 4.727423 41 H 7.568125 5.301546 5.829028 13.968111 4.711478 42 H 6.396400 3.225999 2.151505 12.873640 4.000535 43 H 3.357286 7.318632 8.674078 7.742370 5.824538 44 H 7.097028 2.102349 2.148838 11.886395 4.950527 45 H 4.104021 8.277721 9.912076 5.632104 7.118136 46 H 2.444919 5.768035 7.928479 5.652853 4.819327 47 H 5.841532 9.676515 11.460739 3.490061 8.904340 48 H 4.841158 7.659482 9.816179 3.492967 7.220761 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901994 3.869072 2.485099 0.000000 16 C 3.157560 3.097308 1.394914 3.824094 4.485285 17 C 3.565949 3.638281 1.396210 3.623924 4.912811 18 C 3.671426 4.438515 5.901754 4.274154 2.218383 19 C 4.436439 4.399977 2.450151 4.842502 5.822607 20 C 4.739936 4.802971 2.440806 4.679234 6.165203 21 C 4.893585 2.531437 3.603636 6.108199 5.427315 22 C 3.911266 4.569719 6.185959 4.754917 2.436670 23 C 5.068175 5.084808 2.796361 5.178939 6.523635 24 C 4.935945 5.559469 7.037319 5.324583 3.581297 25 C 5.633596 3.473874 4.211655 6.558323 6.141743 26 C 6.165649 6.695171 8.331525 6.599638 4.727131 27 C 5.214500 5.811792 7.050183 5.366709 4.117579 28 C 7.356298 7.822904 9.434295 7.673191 5.973912 29 C 6.576286 7.078860 8.319448 6.637618 5.502614 30 C 7.537835 7.995450 9.434205 7.694596 6.303147 31 C 8.912041 9.317586 10.733027 9.000046 7.713593 32 H 1.094573 2.816029 2.629860 2.151242 2.108007 33 H 2.798965 1.093128 3.462962 4.144957 2.576373 34 H 2.760918 1.090029 2.831261 4.230338 3.115541 35 H 2.163581 4.177924 3.541191 1.090941 2.740128 36 H 2.170765 4.235770 2.696346 1.093023 3.440312 37 H 2.163395 4.699191 4.010653 1.093056 2.718626 38 H 3.219036 2.407515 2.731217 3.776473 3.743807 39 H 3.754066 3.871600 2.129349 3.632915 4.938597 40 H 5.147720 5.083964 3.426217 5.620469 6.463349 41 H 5.623714 5.711579 3.426257 5.385126 7.023322 42 H 5.082383 2.871509 3.910999 6.383685 5.610271 43 H 4.945875 5.446540 7.187397 5.796316 3.496817 44 H 6.481441 4.456800 5.009813 7.273565 6.979414 45 H 6.352656 6.869969 8.599396 6.907779 4.857683 46 H 4.559822 5.213393 6.203720 4.604303 3.708122 47 H 8.296553 8.725016 10.418668 8.649089 6.871383 48 H 7.039582 7.512677 8.569159 6.966186 6.133628 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636049 6.810997 0.000000 19 C 1.384513 2.782517 7.994669 0.000000 20 C 2.757631 1.391010 8.145550 2.424299 0.000000 21 C 3.731616 4.287536 6.816643 4.489358 4.968092 22 C 6.652306 7.287897 1.372822 8.004554 8.553535 23 C 2.367712 2.385564 8.641803 1.386632 1.385719 24 C 7.909690 7.790313 1.469619 9.260206 9.158670 25 C 4.868455 4.321511 7.245395 5.534882 5.046598 26 C 9.121538 9.147837 2.509727 10.486505 10.512985 27 C 8.108516 7.569889 2.479904 9.409013 8.940810 28 C 10.316316 10.141110 3.778348 11.673627 11.519060 29 C 9.428803 8.737551 3.759335 10.712073 10.097871 30 C 10.459666 9.962893 4.270505 11.781734 11.336343 31 C 11.804708 11.180059 5.699208 13.112189 12.543599 32 H 2.737070 3.848255 4.306414 3.965328 4.814165 33 H 4.134940 4.488024 3.615753 5.466168 5.743746 34 H 2.891698 4.127453 4.771063 4.169373 5.121765 35 H 4.557341 3.838199 4.084243 5.576592 4.990194 36 H 3.362625 2.994983 5.340597 4.143305 3.838148 37 H 4.538618 4.624579 4.295105 5.499226 5.569502 38 H 4.017312 2.902304 4.920628 5.072545 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149058 40 H 2.152548 3.865871 8.646627 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659528 4.779497 7.089203 4.344940 5.339349 43 H 7.570609 8.327170 2.219003 8.912167 9.579549 44 H 5.755356 4.870735 7.951403 6.316562 5.500890 45 H 9.244931 9.539851 2.743338 10.612674 10.879379 46 H 7.344975 6.609516 2.665950 8.600270 7.968678 47 H 11.248119 11.171489 4.654609 12.614358 12.548297 48 H 9.768620 8.819950 4.627223 10.996847 10.146710 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034194 8.842611 0.000000 24 C 7.809798 2.537812 9.794829 0.000000 25 C 2.087964 7.656283 5.589212 7.938380 0.000000 26 C 8.860948 3.027164 11.096146 1.402481 9.063263 27 C 7.964307 3.773354 9.752139 1.402074 7.737853 28 C 9.897152 4.409801 12.199400 2.423939 9.886067 29 C 9.100229 4.955241 10.985604 2.424430 8.681868 30 C 10.010178 5.216336 12.154666 2.801101 9.716633 31 C 11.236191 6.621424 13.424534 4.229823 10.792568 32 H 4.930142 4.212457 4.835374 5.685514 6.023397 33 H 3.204908 3.814895 6.126654 4.638973 3.869540 34 H 2.645420 4.587721 5.111642 6.034198 4.133731 35 H 6.388384 4.860817 5.730775 4.884349 6.510177 36 H 6.128432 5.779456 4.318534 6.387740 6.558240 37 H 6.990517 4.636666 5.932662 5.352244 7.578212 38 H 3.678112 5.655547 5.122436 5.609582 3.143100 39 H 4.679316 7.269665 3.373134 7.411564 4.271879 40 H 4.997352 8.505796 2.161842 9.976029 6.280260 41 H 5.756638 9.426391 2.144062 9.831603 5.516533 42 H 1.081222 6.931541 5.128231 8.198168 3.147717 43 H 7.601010 1.080640 9.813831 2.947280 8.460976 44 H 3.133524 8.476906 6.176827 8.503722 1.081383 45 H 9.019482 2.730974 11.340574 2.164021 9.448681 46 H 7.351907 4.035940 8.845548 2.145650 7.018571 47 H 10.754752 5.070997 13.190495 3.407457 10.803948 48 H 9.422104 5.897061 11.138270 3.408126 8.776445 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410781 1.402135 1.401017 0.000000 31 C 3.716751 3.717671 2.451708 2.452243 1.428723 32 H 6.805454 6.136423 8.072413 7.514955 8.387775 33 H 5.721127 4.944272 6.821099 6.181838 7.024355 34 H 7.062252 6.492105 8.281285 7.799408 8.611965 35 H 6.220055 4.672066 7.159067 5.857709 7.008469 36 H 7.680667 6.352793 8.737944 7.591594 8.703920 37 H 6.509329 5.543244 7.605434 6.793126 7.733965 38 H 6.934306 5.261453 7.787763 6.337029 7.532073 39 H 8.798634 7.011799 9.683938 8.086965 9.371953 40 H 11.143495 10.233302 12.379585 11.563789 12.577506 41 H 11.211138 9.483318 12.144317 10.562415 11.853846 42 H 9.180950 8.514061 10.297803 9.706131 10.541678 43 H 2.920382 4.319174 4.255578 5.319342 5.297543 44 H 9.627755 8.153060 10.338836 8.975481 10.043438 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148119 3.397783 47 H 2.146965 3.872708 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341363 3.261745 0.000000 34 H 9.973405 2.603380 1.780094 0.000000 35 H 8.249907 3.058834 4.249795 4.735874 0.000000 36 H 9.982292 2.499364 4.712261 4.526216 1.776515 37 H 9.042469 2.476772 4.853561 4.871835 1.774489 38 H 8.699093 4.031753 2.587877 3.459651 3.476228 39 H 10.520379 4.305863 4.524067 4.585745 3.527382 40 H 13.934712 4.492639 6.144181 4.649094 6.449371 41 H 12.998071 5.792904 6.597531 6.122849 5.550068 42 H 11.814118 4.889318 3.590352 2.545346 6.820978 43 H 6.631979 5.145994 4.654043 5.368056 5.917957 44 H 11.022345 6.955345 4.763076 5.185875 7.106249 45 H 4.580463 6.837750 5.915655 7.074682 6.688181 46 H 4.597401 5.567244 4.465588 5.991609 3.809874 47 H 2.673270 8.950980 7.705383 9.117818 8.180215 48 H 2.674341 8.044094 6.679074 8.328956 6.072625 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977425 4.811924 0.000000 39 H 3.143801 4.689568 2.417420 0.000000 40 H 4.950457 6.148083 6.050198 4.949954 0.000000 41 H 4.505079 6.273576 4.772281 2.500856 4.298288 42 H 6.392274 7.163622 4.507813 5.346310 4.632092 43 H 6.816170 5.599048 6.648968 8.330253 9.345330 44 H 7.241569 8.324754 3.667310 4.655978 7.096514 45 H 7.994225 6.725769 7.455379 9.302776 11.180636 46 H 5.517922 4.926069 4.358906 5.995222 9.476999 47 H 9.725466 8.521600 8.815279 10.740889 13.282382 48 H 7.835118 7.203221 6.430006 8.063340 11.906460 41 42 43 44 45 41 H 0.000000 42 H 6.217309 0.000000 43 H 10.471573 7.594983 0.000000 44 H 5.780920 4.164694 9.283699 0.000000 45 H 11.649239 9.216747 2.258553 10.095779 0.000000 46 H 8.464619 7.965624 4.788852 7.408790 4.295500 47 H 13.195283 11.108139 4.705746 11.263756 2.454262 48 H 10.506724 10.117433 6.341172 8.951096 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758251 0.0625999 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7315224373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 2836 2652. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2726 1897. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000419 -0.000002189 -0.000001513 2 9 0.000000423 -0.000001752 -0.000000213 3 9 -0.000000062 0.000001002 0.000000309 4 8 -0.000000139 0.000000951 0.000000445 5 7 -0.000000492 -0.000000511 0.000002549 6 7 0.000000264 0.000000081 -0.000001274 7 7 0.000000203 0.000000089 0.000002429 8 7 -0.000000038 -0.000001089 0.000004552 9 7 -0.000000161 0.000001906 -0.000000507 10 6 0.000000016 0.000000087 -0.000000005 11 6 -0.000000039 -0.000000296 -0.000001128 12 6 0.000000227 -0.000000921 0.000001132 13 6 -0.000000139 0.000000260 0.000000162 14 6 -0.000000026 0.000000698 -0.000002155 15 6 0.000000279 -0.000001008 -0.000001165 16 6 -0.000000230 -0.000000636 -0.000000430 17 6 -0.000000271 0.000001390 0.000000556 18 6 -0.000000141 -0.000000926 -0.000001428 19 6 0.000000387 -0.000000355 0.000000089 20 6 -0.000000399 0.000001657 0.000000567 21 6 0.000000060 -0.000001386 0.000003047 22 6 0.000000532 -0.000002169 -0.000001336 23 6 -0.000000239 0.000000754 0.000000118 24 6 0.000000248 -0.000000230 -0.000001006 25 6 -0.000000252 0.000000216 0.000003903 26 6 0.000000347 -0.000001012 -0.000001196 27 6 -0.000000165 0.000000992 -0.000000882 28 6 0.000000221 -0.000000358 -0.000001192 29 6 -0.000000105 0.000001516 -0.000000533 30 6 -0.000000001 0.000000848 -0.000000797 31 6 -0.000000689 0.000001255 -0.000000477 32 1 0.000000230 -0.000000929 -0.000001503 33 1 0.000000176 -0.000001103 0.000001120 34 1 0.000000314 -0.000001863 0.000000654 35 1 -0.000000197 0.000001529 -0.000001776 36 1 -0.000000080 0.000001184 -0.000002020 37 1 0.000000005 0.000000547 -0.000002958 38 1 -0.000000296 0.000001235 0.000001359 39 1 -0.000000399 0.000002140 0.000000626 40 1 0.000000176 -0.000001120 -0.000000296 41 1 -0.000000531 0.000002590 0.000000623 42 1 0.000000379 -0.000002160 0.000002445 43 1 0.000000596 -0.000002808 -0.000001643 44 1 -0.000000312 0.000000868 0.000004529 45 1 0.000000394 -0.000001885 -0.000001701 46 1 -0.000000246 0.000001399 -0.000000488 47 1 0.000000198 -0.000000900 -0.000001369 48 1 -0.000000448 0.000002410 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004552 RMS 0.000001261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000083 Search for a local minimum. Step number 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= -4.09D-11 DEPred=-1.94D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-8.07892971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37729 0.62271 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 -0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 0.00000 0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 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A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 -0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 -0.00000 0.00000 -0.00000 2.19054 A39 2.08240 -0.00000 -0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 -0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 -0.00000 0.00000 2.07608 A47 2.20659 -0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 -0.00000 0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 0.00000 -0.00000 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A73 2.07260 -0.00000 -0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 -0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 0.00000 -0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 -0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 -0.00000 0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D1 0.00654 -0.00000 -0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 -0.00000 -0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13334 0.00000 -0.00000 0.00000 -0.00000 3.13334 D5 -2.80375 0.00000 -0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72374 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-3.06226 D43 1.13650 0.00000 -0.00000 -0.00000 -0.00000 1.13650 D44 -0.96442 0.00000 -0.00000 0.00000 0.00000 -0.96442 D45 -0.95673 -0.00000 -0.00000 -0.00000 -0.00000 -0.95674 D46 -3.04116 -0.00000 -0.00000 -0.00000 -0.00000 -3.04116 D47 1.14110 -0.00000 -0.00000 -0.00000 -0.00000 1.14110 D48 -3.09023 -0.00000 0.00000 -0.00000 -0.00000 -3.09023 D49 0.05674 -0.00000 0.00000 -0.00000 0.00000 0.05674 D50 1.13269 -0.00000 -0.00000 -0.00000 -0.00000 1.13268 D51 -2.00353 -0.00000 0.00000 -0.00000 0.00000 -2.00353 D52 -0.97995 0.00000 0.00000 0.00000 0.00000 -0.97995 D53 2.16702 0.00000 0.00000 0.00000 0.00000 2.16702 D54 1.12569 0.00000 0.00000 0.00000 0.00000 1.12570 D55 -0.97618 0.00000 0.00000 0.00000 0.00000 -0.97618 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.06771 -0.00000 0.00000 0.00000 0.00000 -1.06771 D58 3.11360 -0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02361 0.00000 0.00000 0.00000 0.00000 1.02361 D60 -3.11752 0.00000 0.00000 0.00000 0.00000 -3.11752 D61 1.06379 -0.00000 0.00000 0.00000 0.00000 1.06379 D62 -1.02620 0.00000 0.00000 0.00000 0.00000 -1.02620 D63 1.92716 0.00000 0.00001 0.00000 0.00002 1.92718 D64 -1.24113 0.00000 0.00001 0.00000 0.00002 -1.24112 D65 -2.17873 0.00000 0.00001 0.00000 0.00002 -2.17871 D66 0.93616 0.00000 0.00001 0.00000 0.00002 0.93618 D67 -0.11113 0.00000 0.00001 0.00000 0.00002 -0.11112 D68 3.00375 0.00000 0.00001 0.00000 0.00002 3.00377 D69 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D70 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D71 3.13621 -0.00000 -0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 -0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D74 0.00735 -0.00000 -0.00000 -0.00000 -0.00000 0.00735 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 -0.00000 -0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 -0.00000 0.00000 -0.00817 D85 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D86 -3.13559 0.00000 0.00001 -0.00000 0.00001 -3.13559 D87 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D88 0.00168 0.00000 0.00000 -0.00000 0.00000 0.00169 D89 -3.04742 0.00000 0.00004 -0.00000 0.00004 -3.04738 D90 0.09475 0.00000 0.00004 -0.00000 0.00004 0.09479 D91 0.09866 0.00000 0.00005 -0.00000 0.00004 0.09870 D92 -3.04236 0.00000 0.00005 -0.00000 0.00004 -3.04231 D93 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D100 3.13818 -0.00000 -0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 -0.00000 0.00000 -0.00000 0.00000 -3.13667 D102 0.01224 0.00000 0.00001 -0.00000 0.00001 0.01224 D103 0.00434 -0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00001 -0.00000 0.00001 -3.12993 D105 3.13753 -0.00000 -0.00000 0.00000 -0.00000 3.13753 D106 -0.00207 0.00000 -0.00000 0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 -0.00000 0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 -0.00000 0.00000 -0.00000 3.14009 D109 -0.00224 0.00000 -0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D111 3.13216 -0.00000 -0.00000 0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 -0.00000 0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 -0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.365881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709267 2.571362 2 9 0 -3.564333 -1.101390 1.742718 3 9 0 -7.000654 -1.092416 -1.427748 4 8 0 -0.861641 0.273341 -1.259783 5 7 0 -2.120102 2.033934 0.719875 6 7 0 1.546556 -1.026233 0.237132 7 7 0 -1.816561 2.732720 -0.393778 8 7 0 -3.499029 3.732978 0.722378 9 7 0 8.638078 0.955678 -1.671405 10 6 0 -1.551099 -0.214861 -0.139024 11 6 0 -0.886722 -1.567964 0.262908 12 6 0 -1.421557 0.801589 1.018300 13 6 0 -3.028170 -0.455071 -0.473508 14 6 0 -0.802800 -2.519045 -0.932070 15 6 0 0.476094 -1.389255 0.874507 16 6 0 -3.962144 -0.883090 0.470036 17 6 0 -3.505825 -0.255410 -1.770190 18 6 0 2.646860 -0.972230 1.061825 19 6 0 -5.298108 -1.104229 0.181636 20 6 0 -4.838132 -0.464444 -2.111031 21 6 0 -3.125349 2.640816 1.368311 22 6 0 2.399013 -1.310562 2.369015 23 6 0 -5.713730 -0.885733 -1.123073 24 6 0 3.941208 -0.567678 0.495450 25 6 0 -2.673268 3.739748 -0.348536 26 6 0 5.121314 -0.598874 1.252636 27 6 0 4.005419 -0.137049 -0.837309 28 6 0 6.329454 -0.207853 0.701080 29 6 0 5.208903 0.255612 -1.400072 30 6 0 6.380267 0.223325 -0.632144 31 6 0 7.625036 0.627042 -1.205563 32 1 0 -1.531939 -2.012259 1.027361 33 1 0 -0.362461 1.029545 1.164179 34 1 0 -1.834808 0.404879 1.945666 35 1 0 -0.143712 -2.105442 -1.696719 36 1 0 -1.792608 -2.678739 -1.367360 37 1 0 -0.405882 -3.486452 -0.613718 38 1 0 -1.052407 1.228936 -1.322050 39 1 0 -2.797166 0.066048 -2.525141 40 1 0 -5.986650 -1.434915 0.949962 41 1 0 -5.197081 -0.306500 -3.121714 42 1 0 -3.540234 2.262345 2.292254 43 1 0 3.081812 -1.342833 3.205991 44 1 0 -2.693204 4.502184 -1.115141 45 1 0 5.103086 -0.937942 2.283166 46 1 0 3.093025 -0.114483 -1.422625 47 1 0 7.237079 -0.236591 1.294436 48 1 0 5.248648 0.588904 -2.431705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432248 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603969 4.267252 6.291343 0.000000 5 N 5.065623 3.600315 6.181112 2.932995 0.000000 6 N 2.560129 5.328567 8.708100 3.119143 4.800213 7 N 5.924169 4.724375 6.524997 2.776758 1.349319 8 N 7.146089 4.941303 6.337891 4.780572 2.188195 9 N 9.347201 12.836923 15.774156 9.533083 11.073359 10 C 3.855031 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361181 2.389480 3.834542 12 C 3.663274 2.955944 6.379399 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417160 2.905839 14 C 3.915615 4.097598 6.379213 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018104 4.299113 16 C 5.222580 1.351158 3.588586 3.733996 3.458984 17 C 6.249028 3.613811 3.609941 2.744413 3.655373 18 C 2.535927 6.249737 9.964284 4.387583 5.646049 19 C 6.528528 2.333015 2.342845 4.863911 4.498610 20 C 7.393881 4.108485 2.353237 4.132969 4.652270 21 C 5.946982 3.786422 6.064071 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129209 5.858986 23 C 7.487970 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627167 11.121978 5.182230 6.599866 25 C 7.065171 5.348267 6.575773 4.016011 2.087414 26 C 4.701655 8.713965 12.424579 6.547424 7.723576 27 C 4.970654 8.055287 11.063227 4.902568 6.682813 28 C 6.075740 9.988516 13.527977 7.469162 8.741908 29 C 6.288125 9.417444 12.283779 6.072190 7.833959 30 C 6.762372 10.309700 13.468972 7.269226 8.795597 31 C 8.187135 11.699651 14.728093 8.494217 10.032665 32 H 2.769453 2.339241 6.064694 3.302164 4.100264 33 H 3.272985 3.889419 7.435484 2.587782 2.072560 34 H 3.395214 2.302453 6.348841 3.352500 2.058586 35 H 4.378020 4.953635 6.936586 2.522884 5.184639 36 H 4.785775 3.911474 5.444613 3.097264 5.164600 37 H 3.825251 4.606206 7.062937 3.842025 5.932258 38 H 5.199040 4.597064 6.386039 0.976439 2.440789 39 H 6.456631 4.490666 4.496179 2.321715 3.855013 40 H 6.931660 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753846 5.450068 42 H 5.850901 3.408413 6.088296 4.873188 2.131038 43 H 2.446997 6.809604 11.099115 6.173003 6.681559 44 H 8.000518 6.350296 7.067630 4.610712 3.128576 45 H 4.433104 8.685790 12.660777 7.042560 7.965574 46 H 4.898829 7.437325 10.140944 3.976972 6.031807 47 H 6.776344 10.845246 14.520874 8.507252 9.645841 48 H 7.111680 9.897047 12.404844 6.229655 8.143650 6 7 8 9 10 6 N 0.000000 7 N 5.083142 0.000000 8 N 6.952948 2.253224 0.000000 9 N 7.606587 10.681277 12.678839 0.000000 10 C 3.224171 2.970456 4.485742 10.370037 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572233 2.424718 3.605066 10.414149 1.545752 13 C 4.664692 3.411212 4.380823 11.812134 1.533402 14 C 3.019105 5.375733 7.006757 10.087145 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515480 4.292294 4.646099 12.912491 2.575000 17 C 5.490908 3.698249 4.703210 12.204543 2.546233 18 C 1.376119 5.980599 7.747655 6.861638 4.431535 19 C 6.845333 5.212912 5.189187 14.208950 3.864437 20 C 6.825959 4.722363 5.238297 13.557959 3.841314 21 C 6.045950 2.196891 1.322757 12.266123 3.592383 22 C 2.313537 6.461595 7.933197 7.770892 4.805642 23 C 7.387940 5.367775 5.444547 14.479843 4.329657 24 C 2.451807 6.695914 8.596759 5.392259 5.540079 25 C 6.392534 1.322913 1.352325 11.723803 4.116077 26 C 3.740693 7.870471 9.662113 4.830556 6.826806 27 C 2.826849 6.505978 8.586412 4.832318 5.600763 28 C 4.874537 8.729447 10.589131 3.508879 7.925209 29 C 4.211454 7.517036 9.613789 3.510407 6.892692 30 C 5.067721 8.575655 10.571323 2.591161 7.958752 31 C 6.462399 9.707555 11.709339 1.162439 9.276193 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954654 2.728084 4.164349 9.436932 2.158644 34 H 4.049789 3.300329 3.916926 11.093598 2.193285 35 H 2.785943 5.282414 7.155231 9.300050 2.825146 36 H 4.056499 5.498393 6.956220 11.049916 2.763662 37 H 3.254019 6.380948 7.966988 10.131359 3.498595 38 H 3.777757 1.925354 4.054118 9.700630 1.932045 39 H 5.262238 3.551822 4.948270 11.501526 2.706502 40 H 7.577885 6.046856 5.739963 15.048893 4.727424 41 H 7.568124 5.301548 5.829049 13.968111 4.711478 42 H 6.396382 3.225999 2.151505 12.873587 4.000540 43 H 3.357286 7.318642 8.674080 7.742366 5.824543 44 H 7.097013 2.102349 2.148838 11.886340 4.950528 45 H 4.104017 8.277759 9.912110 5.632104 7.118147 46 H 2.444923 5.767940 7.928378 5.652853 4.819294 47 H 5.841531 9.676532 11.460748 3.490060 8.904345 48 H 4.841161 7.659391 9.816073 3.492967 7.220732 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824096 4.485283 17 C 3.565948 3.638282 1.396210 3.623925 4.912811 18 C 3.671426 4.438507 5.901751 4.274156 2.218382 19 C 4.436437 4.399977 2.450150 4.842503 5.822604 20 C 4.739935 4.802972 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603645 6.108203 5.427312 22 C 3.911266 4.569723 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523634 24 C 4.935945 5.559452 7.037314 5.324590 3.581296 25 C 5.633597 3.473874 4.211660 6.558326 6.141742 26 C 6.165647 6.695175 8.331528 6.599631 4.727129 27 C 5.214503 5.811746 7.050168 5.366736 4.117580 28 C 7.356297 7.822901 9.434294 7.673189 5.973911 29 C 6.576289 7.078814 8.319433 6.637644 5.502615 30 C 7.537835 7.995424 9.434197 7.694608 6.303147 31 C 8.912042 9.317557 10.733018 9.000060 7.713593 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115537 35 H 2.163581 4.177923 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743810 39 H 3.754065 3.871601 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620470 6.463346 41 H 5.623713 5.711581 3.426257 5.385128 7.023323 42 H 5.082385 2.871509 3.911010 6.383690 5.610266 43 H 4.945875 5.446546 7.187400 5.796312 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979413 45 H 6.352651 6.869994 8.599404 6.907758 4.857680 46 H 4.559826 5.213324 6.203697 4.604347 3.708125 47 H 8.296551 8.725024 10.418671 8.649080 6.871382 48 H 7.039587 7.512616 8.569138 6.966223 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810997 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287549 6.816629 4.489370 4.968107 22 C 6.652306 7.287900 1.372822 8.004553 8.553537 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790311 1.469619 9.260201 9.158669 25 C 4.868459 4.321520 7.245385 5.534888 5.046609 26 C 9.121538 9.147840 2.509727 10.486505 10.512987 27 C 8.108501 7.569879 2.479903 9.409001 8.940803 28 C 10.316314 10.141112 3.778348 11.673625 11.519062 29 C 9.428788 8.737540 3.759335 10.712061 10.097864 30 C 10.459657 9.962888 4.270505 11.781726 11.336340 31 C 11.804697 11.180053 5.699207 13.112180 12.543595 32 H 2.737066 3.848251 4.306414 3.965324 4.814161 33 H 4.134940 4.488026 3.615741 5.466168 5.743748 34 H 2.891696 4.127453 4.771053 4.169371 5.121764 35 H 4.557346 3.838206 4.084242 5.576598 4.990202 36 H 3.362628 2.994981 5.340598 4.143308 3.838147 37 H 4.538615 4.624577 4.295113 5.499223 5.569500 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410365 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659541 4.779511 7.089186 4.344957 5.339367 43 H 7.570609 8.327174 2.219003 8.912166 9.579551 44 H 5.755360 4.870743 7.951394 6.316567 5.500900 45 H 9.244936 9.539858 2.743337 10.612677 10.879384 46 H 7.344953 6.609500 2.665950 8.600254 7.968666 47 H 11.248120 11.171495 4.654609 12.614359 12.548301 48 H 9.768601 8.819935 4.627223 10.996831 10.146699 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034209 8.842611 0.000000 24 C 7.809773 2.537811 9.794826 0.000000 25 C 2.087964 7.656288 5.589222 7.938358 0.000000 26 C 8.860950 3.027165 11.096147 1.402481 9.063272 27 C 7.964242 3.773352 9.752131 1.402074 7.737785 28 C 9.897142 4.409801 12.199400 2.423938 9.886063 29 C 9.100159 4.955239 10.985596 2.424430 8.681794 30 C 10.010136 5.216335 12.154661 2.801100 9.716591 31 C 11.236142 6.621422 13.424529 4.229822 10.792520 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814900 6.126655 4.638953 3.869540 34 H 2.645420 4.587723 5.111641 6.034182 4.133730 35 H 6.388391 4.860811 5.730782 4.884352 6.510184 36 H 6.128438 5.779454 4.318536 6.387745 6.558242 37 H 6.990519 4.636662 5.932659 5.352260 7.578214 38 H 3.678116 5.655556 5.122436 5.609575 3.143102 39 H 4.679328 7.269670 3.373134 7.411563 4.271889 40 H 4.997363 8.505793 2.161842 9.976024 6.280266 41 H 5.756654 9.426393 2.144062 9.831603 5.516546 42 H 1.081222 6.931538 5.128249 8.198141 3.147717 43 H 7.601011 1.080640 9.813832 2.947279 8.460983 44 H 3.133524 8.476912 6.176835 8.503701 1.081383 45 H 9.019513 2.730975 11.340578 2.164020 9.448720 46 H 7.351814 4.035938 8.845535 2.145650 7.018468 47 H 10.754760 5.070998 13.190497 3.407457 10.803963 48 H 9.422011 5.897059 11.138259 3.408126 8.776340 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451707 2.452243 1.428722 32 H 6.805452 6.136427 8.072412 7.514959 8.387776 33 H 5.721133 4.944216 6.821095 6.181783 7.024325 34 H 7.062255 6.492064 8.281281 7.799366 8.611940 35 H 6.220044 4.672092 7.159062 5.857735 7.008479 36 H 7.680660 6.352815 8.737941 7.591616 8.703930 37 H 6.509323 5.543290 7.605436 6.793173 7.733990 38 H 6.934316 5.261416 7.787766 6.336991 7.532056 39 H 8.798639 7.011789 9.683941 8.086956 9.371950 40 H 11.143494 10.233291 12.379582 11.563777 12.577498 41 H 11.211142 9.483314 12.144320 10.562411 11.853846 42 H 9.180948 8.513997 10.297789 9.706063 10.541634 43 H 2.920384 4.319171 4.255578 5.319338 5.297541 44 H 9.627765 8.152989 10.338833 8.975403 10.043395 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341330 3.261743 0.000000 34 H 9.973377 2.603377 1.780094 0.000000 35 H 8.249918 3.058834 4.249792 4.735872 0.000000 36 H 9.982303 2.499366 4.712258 4.526215 1.776515 37 H 9.042497 2.476770 4.853559 4.871831 1.774490 38 H 8.699073 4.031753 2.587880 3.459652 3.476231 39 H 10.520375 4.305860 4.524069 4.585745 3.527389 40 H 13.934703 4.492635 6.144181 4.649092 6.449376 41 H 12.998070 5.792901 6.597534 6.122849 5.550076 42 H 11.814068 4.889319 3.590347 2.545345 6.820985 43 H 6.631976 5.145994 4.654050 5.368060 5.917951 44 H 11.022295 6.955344 4.763076 5.185874 7.106255 45 H 4.580463 6.837745 5.915685 7.074705 6.688156 46 H 4.597401 5.567250 4.465505 5.991549 3.809923 47 H 2.673270 8.950978 7.705393 9.117825 8.180202 48 H 2.674341 8.044099 6.679003 8.328901 6.072664 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143796 4.689567 2.417420 0.000000 40 H 4.950462 6.148080 6.050198 4.949954 0.000000 41 H 4.505077 6.273574 4.772282 2.500857 4.298288 42 H 6.392283 7.163624 4.507817 5.346323 4.632108 43 H 6.816168 5.599043 6.648979 8.330258 9.345327 44 H 7.241570 8.324757 3.667312 4.655986 7.096518 45 H 7.994204 6.725739 7.455404 9.302784 11.180638 46 H 5.517959 4.926140 4.358842 5.995205 9.476983 47 H 9.725456 8.521591 8.815292 10.740896 13.282382 48 H 7.835152 7.203284 6.429951 8.063326 11.906445 41 42 43 44 45 41 H 0.000000 42 H 6.217327 0.000000 43 H 10.471576 7.594980 0.000000 44 H 5.780932 4.164694 9.283707 0.000000 45 H 11.649244 9.216773 2.258559 10.095821 0.000000 46 H 8.464611 7.965536 4.788847 7.408685 4.295500 47 H 13.195288 11.108142 4.705748 11.263773 2.454263 48 H 10.506718 10.117343 6.341167 8.950984 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318499285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2829 2533. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000488 -0.000002318 -0.000001608 2 9 0.000000332 -0.000001752 -0.000000298 3 9 -0.000000174 0.000000984 0.000000255 4 8 -0.000000216 0.000001047 0.000000462 5 7 -0.000000019 -0.000000764 0.000002307 6 7 0.000000075 -0.000000162 -0.000001137 7 7 -0.000000125 0.000000286 0.000002844 8 7 -0.000000055 -0.000000843 0.000004103 9 7 -0.000000290 0.000001857 -0.000000491 10 6 -0.000000005 0.000000048 0.000000156 11 6 0.000000102 -0.000000297 -0.000001207 12 6 0.000000160 -0.000001007 0.000001059 13 6 -0.000000055 0.000000293 0.000000120 14 6 -0.000000036 0.000000791 -0.000002089 15 6 0.000000198 -0.000000788 -0.000001229 16 6 0.000000088 -0.000000607 -0.000000090 17 6 -0.000000267 0.000001439 0.000000450 18 6 0.000000192 -0.000000889 -0.000001267 19 6 0.000000089 -0.000000409 -0.000000020 20 6 -0.000000332 0.000001694 0.000000460 21 6 0.000000116 -0.000001382 0.000002985 22 6 0.000000451 -0.000002057 -0.000001447 23 6 -0.000000181 0.000000758 0.000000203 24 6 0.000000139 -0.000000289 -0.000001076 25 6 -0.000000226 0.000000181 0.000003877 26 6 0.000000244 -0.000000938 -0.000001289 27 6 -0.000000132 0.000000915 -0.000000737 28 6 0.000000135 -0.000000369 -0.000001176 29 6 -0.000000186 0.000001466 -0.000000537 30 6 -0.000000063 0.000000844 -0.000000811 31 6 -0.000000366 0.000001355 -0.000000555 32 1 0.000000259 -0.000001005 -0.000001487 33 1 0.000000141 -0.000001086 0.000001080 34 1 0.000000309 -0.000001854 0.000000730 35 1 -0.000000202 0.000001507 -0.000001793 36 1 -0.000000104 0.000001152 -0.000002042 37 1 0.000000037 0.000000526 -0.000003007 38 1 -0.000000278 0.000001149 0.000001375 39 1 -0.000000420 0.000002152 0.000000607 40 1 0.000000213 -0.000001132 -0.000000234 41 1 -0.000000509 0.000002594 0.000000653 42 1 0.000000292 -0.000002230 0.000002682 43 1 0.000000590 -0.000002790 -0.000001645 44 1 -0.000000370 0.000000891 0.000004588 45 1 0.000000413 -0.000001866 -0.000001616 46 1 -0.000000231 0.000001394 -0.000000535 47 1 0.000000215 -0.000000884 -0.000001326 48 1 -0.000000436 0.000002393 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004588 RMS 0.000001252 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 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= 2.55D-11 DEPred=-3.37D-11 R=-7.57D-01 Trust test=-7.57D-01 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.81460364D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82084 0.17916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 -0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 -0.00000 0.00000 0.00000 2.55552 R15 2.19669 0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 -0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 -0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 -0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 -0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 -0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 -0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 0.00000 1.79091 A9 1.87364 0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 0.00000 1.90768 A14 1.92523 0.00000 -0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 -0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 -0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 -0.00000 0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 -0.00000 0.00000 -0.00000 0.00000 1.94539 A26 1.90676 0.00000 -0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 -0.00000 0.00000 0.00000 2.14776 A28 2.10566 -0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 -0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 -0.00000 0.00000 -0.00000 1.89684 A35 1.89180 0.00000 -0.00000 0.00000 -0.00000 1.89180 A36 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0.00000 0.00000 1.92752 A55 2.14395 -0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 0.00000 1.92226 A58 2.10757 0.00000 -0.00000 0.00000 -0.00000 2.10757 A59 2.25335 0.00000 0.00000 -0.00000 0.00000 2.25335 A60 2.06919 -0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 0.00000 -0.00000 0.00000 -0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 -0.00000 0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 0.00000 2.08429 A65 2.07316 0.00000 -0.00000 0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 -0.00000 0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 -0.00000 0.00000 2.12281 A68 2.15755 0.00000 -0.00000 0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 0.00000 2.10086 A71 2.07294 0.00000 -0.00000 0.00000 -0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 0.00000 2.10944 A73 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-3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.502038D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709260 2.571363 2 9 0 -3.564335 -1.101393 1.742716 3 9 0 -7.000652 -1.092418 -1.427754 4 8 0 -0.861640 0.273346 -1.259779 5 7 0 -2.120107 2.033934 0.719880 6 7 0 1.546557 -1.026232 0.237131 7 7 0 -1.816565 2.732723 -0.393771 8 7 0 -3.499038 3.732975 0.722384 9 7 0 8.638082 0.955665 -1.671410 10 6 0 -1.551099 -0.214859 -0.139022 11 6 0 -0.886721 -1.567961 0.262908 12 6 0 -1.421560 0.801590 1.018303 13 6 0 -3.028170 -0.455070 -0.473509 14 6 0 -0.802798 -2.519040 -0.932072 15 6 0 0.476095 -1.389252 0.874507 16 6 0 -3.962145 -0.883091 0.470034 17 6 0 -3.505823 -0.255407 -1.770191 18 6 0 2.646861 -0.972227 1.061825 19 6 0 -5.298107 -1.104232 0.181632 20 6 0 -4.838130 -0.464442 -2.111034 21 6 0 -3.125357 2.640812 1.368316 22 6 0 2.399013 -1.310555 2.369016 23 6 0 -5.713729 -0.885734 -1.123077 24 6 0 3.941210 -0.567678 0.495449 25 6 0 -2.673275 3.739749 -0.348529 26 6 0 5.121314 -0.598865 1.252637 27 6 0 4.005423 -0.137061 -0.837313 28 6 0 6.329455 -0.207848 0.701080 29 6 0 5.208907 0.255597 -1.400078 30 6 0 6.380269 0.223319 -0.632147 31 6 0 7.625039 0.627032 -1.205567 32 1 0 -1.531937 -2.012258 1.027360 33 1 0 -0.362464 1.029547 1.164184 34 1 0 -1.834811 0.404878 1.945668 35 1 0 -0.143711 -2.105436 -1.696720 36 1 0 -1.792606 -2.678736 -1.367361 37 1 0 -0.405878 -3.486448 -0.613721 38 1 0 -1.052409 1.228942 -1.322046 39 1 0 -2.797164 0.066053 -2.525141 40 1 0 -5.986650 -1.434919 0.949956 41 1 0 -5.197078 -0.306497 -3.121716 42 1 0 -3.540243 2.262338 2.292257 43 1 0 3.081812 -1.342826 3.205991 44 1 0 -2.693212 4.502186 -1.115132 45 1 0 5.103084 -0.937923 2.283171 46 1 0 3.093030 -0.114501 -1.422632 47 1 0 7.237079 -0.236579 1.294439 48 1 0 5.248654 0.588880 -2.431714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603966 4.267252 6.291342 0.000000 5 N 5.065619 3.600315 6.181111 2.932995 0.000000 6 N 2.560129 5.328570 8.708100 3.119144 4.800217 7 N 5.924165 4.724375 6.524997 2.776759 1.349319 8 N 7.146085 4.941301 6.337887 4.780572 2.188195 9 N 9.347201 12.836928 15.774156 9.533086 11.073371 10 C 3.855029 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663270 2.955944 6.379399 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417160 2.905838 14 C 3.915617 4.097597 6.379212 2.812166 5.019345 15 C 1.747908 4.142672 7.828810 3.018103 4.299114 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249027 3.613811 3.609941 2.744413 3.655372 18 C 2.535927 6.249740 9.964284 4.387582 5.646053 19 C 6.528529 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946978 3.786420 6.064068 4.199546 1.341379 22 C 1.711330 5.999794 10.139860 5.129206 5.858985 23 C 7.487971 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627170 11.121978 5.182231 6.599872 25 C 7.065167 5.348266 6.575770 4.016011 2.087414 26 C 4.701655 8.713967 12.424579 6.547422 7.723577 27 C 4.970654 8.055292 11.063228 4.902572 6.682827 28 C 6.075740 9.988519 13.527977 7.469161 8.741912 29 C 6.288125 9.417449 12.283780 6.072195 7.833974 30 C 6.762372 10.309704 13.468972 7.269229 8.795607 31 C 8.187135 11.699655 14.728093 8.494220 10.032676 32 H 2.769454 2.339242 6.064696 3.302164 4.100263 33 H 3.272981 3.889419 7.435484 2.587782 2.072560 34 H 3.395211 2.302454 6.348842 3.352500 2.058586 35 H 4.378022 4.953634 6.936583 2.522884 5.184639 36 H 4.785776 3.911472 5.444612 3.097266 5.164599 37 H 3.825255 4.606206 7.062937 3.842026 5.932259 38 H 5.199036 4.597064 6.386038 0.976439 2.440790 39 H 6.456629 4.490666 4.496179 2.321715 3.855013 40 H 6.931662 2.570471 2.607492 5.836679 5.199619 41 H 8.349397 5.192342 2.596162 4.753846 5.450067 42 H 5.850897 3.408410 6.088292 4.873188 2.131038 43 H 2.446997 6.809606 11.099116 6.173000 6.681558 44 H 8.000514 6.350295 7.067628 4.610712 3.128576 45 H 4.433104 8.685791 12.660777 7.042557 7.965570 46 H 4.898830 7.437331 10.140945 3.976979 6.031826 47 H 6.776344 10.845248 14.520874 8.507250 9.645842 48 H 7.111680 9.897053 12.404845 6.229662 8.143669 6 7 8 9 10 6 N 0.000000 7 N 5.083146 0.000000 8 N 6.952953 2.253224 0.000000 9 N 7.606587 10.681289 12.678855 0.000000 10 C 3.224173 2.970456 4.485741 10.370041 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572237 2.424718 3.605066 10.414158 1.545752 13 C 4.664693 3.411212 4.380821 11.812136 1.533402 14 C 3.019103 5.375734 7.006756 10.087141 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552638 16 C 5.515481 4.292293 4.646096 12.912494 2.575000 17 C 5.490908 3.698249 4.703207 12.204544 2.546233 18 C 1.376119 5.980601 7.747659 6.861638 4.431535 19 C 6.845334 5.212912 5.189184 14.208952 3.864437 20 C 6.825959 4.722363 5.238294 13.557959 3.841314 21 C 6.045955 2.196891 1.322757 12.266138 3.592382 22 C 2.313537 6.461594 7.933196 7.770892 4.805642 23 C 7.387940 5.367774 5.444543 14.479844 4.329657 24 C 2.451807 6.695919 8.596767 5.392259 5.540080 25 C 6.392539 1.322913 1.352326 11.723819 4.116077 26 C 3.740693 7.870471 9.662116 4.830556 6.826806 27 C 2.826849 6.505992 8.586429 4.832318 5.600768 28 C 4.874537 8.729450 10.589137 3.508879 7.925210 29 C 4.211454 7.517052 9.613808 3.510407 6.892697 30 C 5.067721 8.575665 10.571337 2.591161 7.958755 31 C 6.462399 9.707567 11.709354 1.162439 9.276196 32 H 3.327738 4.961398 6.080312 10.932576 2.142769 33 H 2.954660 2.728084 4.164349 9.436942 2.158644 34 H 4.049793 3.300329 3.916926 11.093607 2.193285 35 H 2.785941 5.282415 7.155231 9.300046 2.825146 36 H 4.056498 5.498394 6.956218 11.049912 2.763663 37 H 3.254016 6.380949 7.966987 10.131351 3.498595 38 H 3.777759 1.925354 4.054118 9.700636 1.932045 39 H 5.262238 3.551822 4.948268 11.501526 2.706502 40 H 7.577886 6.046855 5.739959 15.048895 4.727424 41 H 7.568123 5.301548 5.829046 13.968110 4.711478 42 H 6.396387 3.225999 2.151504 12.873602 4.000539 43 H 3.357286 7.318640 8.674079 7.742366 5.824542 44 H 7.097018 2.102349 2.148838 11.886357 4.950528 45 H 4.104018 8.277754 9.912107 5.632104 7.118146 46 H 2.444922 5.767960 7.928400 5.652853 4.819301 47 H 5.841531 9.676533 11.460751 3.490059 8.904345 48 H 4.841161 7.659412 9.816097 3.492967 7.220739 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824095 4.485284 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438509 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842502 5.822605 20 C 4.739935 4.802972 2.440806 4.679234 6.165203 21 C 4.893586 2.531437 3.603643 6.108202 5.427312 22 C 3.911266 4.569722 6.185961 4.754914 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935945 5.559457 7.037316 5.324588 3.581297 25 C 5.633597 3.473874 4.211659 6.558326 6.141742 26 C 6.165647 6.695177 8.331528 6.599631 4.727129 27 C 5.214503 5.811757 7.050171 5.366730 4.117580 28 C 7.356297 7.822904 9.434295 7.673189 5.973911 29 C 6.576288 7.078825 8.319436 6.637638 5.502615 30 C 7.537835 7.995431 9.434199 7.694605 6.303147 31 C 8.912041 9.317565 10.733020 9.000056 7.713593 32 H 1.094573 2.816026 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115538 35 H 2.163581 4.177924 3.541195 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776474 3.743809 39 H 3.754065 3.871601 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620469 6.463348 41 H 5.623713 5.711581 3.426257 5.385127 7.023323 42 H 5.082384 2.871508 3.911008 6.383688 5.610267 43 H 4.945875 5.446545 7.187399 5.796313 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352652 6.869991 8.599403 6.907761 4.857680 46 H 4.559826 5.213339 6.203701 4.604339 3.708124 47 H 8.296551 8.725025 10.418671 8.649081 6.871382 48 H 7.039586 7.512630 8.569143 6.966216 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810996 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731624 4.287547 6.816633 4.489367 4.968105 22 C 6.652307 7.287899 1.372822 8.004554 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909686 7.790311 1.469619 9.260203 9.158669 25 C 4.868457 4.321519 7.245388 5.534886 5.046607 26 C 9.121539 9.147839 2.509727 10.486506 10.512987 27 C 8.108505 7.569880 2.479904 9.409004 8.940804 28 C 10.316315 10.141112 3.778348 11.673626 11.519062 29 C 9.428792 8.737542 3.759335 10.712063 10.097865 30 C 10.459659 9.962889 4.270505 11.781728 11.336340 31 C 11.804700 11.180054 5.699207 13.112182 12.543595 32 H 2.737068 3.848252 4.306414 3.965326 4.814163 33 H 4.134940 4.488025 3.615745 5.466169 5.743748 34 H 2.891696 4.127453 4.771056 4.169371 5.121765 35 H 4.557344 3.838204 4.084241 5.576596 4.990199 36 H 3.362627 2.994981 5.340597 4.143306 3.838146 37 H 4.538615 4.624577 4.295111 5.499223 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646624 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659538 4.779509 7.089191 4.344953 5.339364 43 H 7.570610 8.327173 2.219003 8.912167 9.579551 44 H 5.755358 4.870742 7.951397 6.316565 5.500899 45 H 9.244936 9.539857 2.743337 10.612677 10.879383 46 H 7.344958 6.609502 2.665950 8.600257 7.968667 47 H 11.248121 11.171493 4.654609 12.614359 12.548300 48 H 9.768605 8.819938 4.627223 10.996835 10.146700 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034206 8.842611 0.000000 24 C 7.809780 2.537811 9.794826 0.000000 25 C 2.087964 7.656287 5.589219 7.938364 0.000000 26 C 8.860952 3.027165 11.096147 1.402481 9.063273 27 C 7.964257 3.773352 9.752132 1.402074 7.737801 28 C 9.897148 4.409801 12.199400 2.423938 9.886068 29 C 9.100176 4.955240 10.985597 2.424430 8.681812 30 C 10.010148 5.216335 12.154662 2.801100 9.716603 31 C 11.236156 6.621422 13.424530 4.229822 10.792534 32 H 4.930142 4.212457 4.835372 5.685514 6.023396 33 H 3.204906 3.814899 6.126655 4.638959 3.869540 34 H 2.645420 4.587723 5.111642 6.034187 4.133730 35 H 6.388390 4.860811 5.730780 4.884351 6.510184 36 H 6.128437 5.779455 4.318534 6.387743 6.558242 37 H 6.990518 4.636663 5.932659 5.352256 7.578214 38 H 3.678116 5.655554 5.122436 5.609577 3.143103 39 H 4.679326 7.269668 3.373134 7.411562 4.271888 40 H 4.997360 8.505795 2.161842 9.976026 6.280264 41 H 5.756652 9.426392 2.144062 9.831602 5.516544 42 H 1.081222 6.931538 5.128246 8.198149 3.147717 43 H 7.601011 1.080640 9.813832 2.947279 8.460981 44 H 3.133524 8.476910 6.176833 8.503708 1.081383 45 H 9.019510 2.730975 11.340578 2.164020 9.448715 46 H 7.351835 4.035938 8.845537 2.145650 7.018490 47 H 10.754762 5.070998 13.190497 3.407457 10.803964 48 H 9.422032 5.897059 11.138260 3.408126 8.776365 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136426 8.072412 7.514959 8.387776 33 H 5.721134 4.944229 6.821099 6.181797 7.024334 34 H 7.062257 6.492074 8.281284 7.799376 8.611948 35 H 6.220045 4.672087 7.159062 5.857729 7.008476 36 H 7.680660 6.352810 8.737940 7.591611 8.703927 37 H 6.509323 5.543281 7.605434 6.793164 7.733984 38 H 6.934315 5.261424 7.787767 6.337000 7.532061 39 H 8.798637 7.011790 9.683940 8.086957 9.371949 40 H 11.143495 10.233294 12.379584 11.563780 12.577500 41 H 11.211141 9.483313 12.144318 10.562411 11.853845 42 H 9.180951 8.514012 10.297796 9.706079 10.541646 43 H 2.920383 4.319171 4.255577 5.319339 5.297541 44 H 9.627766 8.153006 10.338838 8.975422 10.043408 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341340 3.261743 0.000000 34 H 9.973385 2.603376 1.780094 0.000000 35 H 8.249915 3.058834 4.249794 4.735873 0.000000 36 H 9.982300 2.499365 4.712259 4.526214 1.776515 37 H 9.042490 2.476770 4.853560 4.871831 1.774490 38 H 8.699078 4.031753 2.587879 3.459652 3.476232 39 H 10.520375 4.305861 4.524069 4.585745 3.527387 40 H 13.934706 4.492636 6.144181 4.649093 6.449374 41 H 12.998069 5.792902 6.597534 6.122849 5.550074 42 H 11.814082 4.889318 3.590348 2.545345 6.820983 43 H 6.631976 5.145994 4.654048 5.368060 5.917952 44 H 11.022310 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837746 5.915682 7.074703 6.688160 46 H 4.597401 5.567249 4.465524 5.991562 3.809913 47 H 2.673270 8.950978 7.705394 9.117826 8.180203 48 H 2.674341 8.044099 6.679020 8.328914 6.072656 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977422 4.811925 0.000000 39 H 3.143796 4.689567 2.417420 0.000000 40 H 4.950459 6.148079 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772281 2.500857 4.298288 42 H 6.392280 7.163623 4.507816 5.346321 4.632104 43 H 6.816168 5.599045 6.648976 8.330256 9.345329 44 H 7.241571 8.324757 3.667312 4.655986 7.096517 45 H 7.994207 6.725744 7.455400 9.302782 11.180639 46 H 5.517952 4.926126 4.358855 5.995207 9.476987 47 H 9.725457 8.521591 8.815291 10.740894 13.282383 48 H 7.835145 7.203272 6.429963 8.063328 11.906448 41 42 43 44 45 41 H 0.000000 42 H 6.217324 0.000000 43 H 10.471575 7.594980 0.000000 44 H 5.780930 4.164694 9.283705 0.000000 45 H 11.649243 9.216771 2.258558 10.095816 0.000000 46 H 8.464611 7.965555 4.788848 7.408708 4.295500 47 H 13.195286 11.108145 4.705747 11.263774 2.454263 48 H 10.506718 10.117364 6.341168 8.951010 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758246 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317337295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3522. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2047 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3406. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1474 487. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000482 -0.000002305 -0.000001636 2 9 0.000000343 -0.000001744 -0.000000316 3 9 -0.000000184 0.000000985 0.000000256 4 8 -0.000000213 0.000001087 0.000000450 5 7 -0.000000019 -0.000000780 0.000002325 6 7 0.000000109 -0.000000119 -0.000001125 7 7 -0.000000152 0.000000269 0.000002813 8 7 -0.000000039 -0.000000815 0.000004081 9 7 -0.000000273 0.000001876 -0.000000498 10 6 0.000000002 0.000000038 0.000000151 11 6 0.000000087 -0.000000265 -0.000001184 12 6 0.000000145 -0.000000996 0.000001043 13 6 -0.000000070 0.000000290 0.000000143 14 6 -0.000000037 0.000000775 -0.000002079 15 6 0.000000190 -0.000000835 -0.000001209 16 6 0.000000073 -0.000000619 -0.000000082 17 6 -0.000000274 0.000001437 0.000000446 18 6 0.000000171 -0.000000900 -0.000001263 19 6 0.000000115 -0.000000399 -0.000000006 20 6 -0.000000345 0.000001687 0.000000464 21 6 0.000000150 -0.000001394 0.000002971 22 6 0.000000462 -0.000002065 -0.000001459 23 6 -0.000000162 0.000000764 0.000000181 24 6 0.000000123 -0.000000291 -0.000001089 25 6 -0.000000230 0.000000195 0.000003890 26 6 0.000000277 -0.000000950 -0.000001285 27 6 -0.000000135 0.000000932 -0.000000745 28 6 0.000000144 -0.000000365 -0.000001227 29 6 -0.000000163 0.000001477 -0.000000502 30 6 -0.000000052 0.000000847 -0.000000806 31 6 -0.000000405 0.000001330 -0.000000532 32 1 0.000000251 -0.000001002 -0.000001491 33 1 0.000000143 -0.000001087 0.000001077 34 1 0.000000307 -0.000001866 0.000000739 35 1 -0.000000194 0.000001516 -0.000001799 36 1 -0.000000112 0.000001150 -0.000002048 37 1 0.000000038 0.000000523 -0.000003004 38 1 -0.000000269 0.000001128 0.000001382 39 1 -0.000000419 0.000002146 0.000000606 40 1 0.000000208 -0.000001128 -0.000000236 41 1 -0.000000505 0.000002590 0.000000659 42 1 0.000000283 -0.000002237 0.000002707 43 1 0.000000590 -0.000002789 -0.000001647 44 1 -0.000000368 0.000000878 0.000004597 45 1 0.000000408 -0.000001886 -0.000001618 46 1 -0.000000240 0.000001405 -0.000000524 47 1 0.000000206 -0.000000898 -0.000001333 48 1 -0.000000445 0.000002408 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004597 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000020 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -7.32D-11 DEPred=-1.50D-12 R= 4.87D+01 Trust test= 4.87D+01 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-7.95358738D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 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D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.992940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709284 2.571363 2 9 0 -3.564332 -1.101376 1.742724 3 9 0 -7.000659 -1.092414 -1.427734 4 8 0 -0.861640 0.273322 -1.259793 5 7 0 -2.120088 2.033935 0.719857 6 7 0 1.546551 -1.026235 0.237135 7 7 0 -1.816548 2.732711 -0.393802 8 7 0 -3.499001 3.732991 0.722358 9 7 0 8.638064 0.955717 -1.671391 10 6 0 -1.551097 -0.214869 -0.139029 11 6 0 -0.886726 -1.567971 0.262912 12 6 0 -1.421549 0.801588 1.018288 13 6 0 -3.028171 -0.455075 -0.473508 14 6 0 -0.802807 -2.519060 -0.932059 15 6 0 0.476092 -1.389263 0.874510 16 6 0 -3.962145 -0.883084 0.470042 17 6 0 -3.505828 -0.255422 -1.770191 18 6 0 2.646856 -0.972237 1.061827 19 6 0 -5.298109 -1.104221 0.181646 20 6 0 -4.838137 -0.464454 -2.111027 21 6 0 -3.125326 2.640830 1.368296 22 6 0 2.399013 -1.310577 2.369015 23 6 0 -5.713734 -0.885733 -1.123064 24 6 0 3.941203 -0.567677 0.495453 25 6 0 -2.673246 3.739747 -0.348561 26 6 0 5.121317 -0.598914 1.252625 27 6 0 4.005404 -0.136998 -0.837290 28 6 0 6.329455 -0.207883 0.701071 29 6 0 5.208886 0.255673 -1.400051 30 6 0 6.380257 0.223346 -0.632136 31 6 0 7.625024 0.627073 -1.205553 32 1 0 -1.531944 -2.012258 1.027368 33 1 0 -0.362451 1.029540 1.164165 34 1 0 -1.834801 0.404886 1.945657 35 1 0 -0.143715 -2.105467 -1.696709 36 1 0 -1.792615 -2.678751 -1.367350 37 1 0 -0.405896 -3.486469 -0.613699 38 1 0 -1.052404 1.228919 -1.322066 39 1 0 -2.797169 0.066027 -2.525145 40 1 0 -5.986652 -1.434898 0.949976 41 1 0 -5.197087 -0.306517 -3.121710 42 1 0 -3.540209 2.262368 2.292244 43 1 0 3.081813 -1.342849 3.205990 44 1 0 -2.693181 4.502177 -1.115171 45 1 0 5.103096 -0.938025 2.283142 46 1 0 3.093004 -0.114402 -1.422596 47 1 0 7.237086 -0.236654 1.294417 48 1 0 5.248623 0.589005 -2.431671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603977 4.267253 6.291343 0.000000 5 N 5.065636 3.600316 6.181115 2.932996 0.000000 6 N 2.560129 5.328562 8.708099 3.119139 4.800199 7 N 5.924183 4.724375 6.524999 2.776758 1.349319 8 N 7.146100 4.941308 6.337905 4.780575 2.188195 9 N 9.347200 12.836911 15.774152 9.533072 11.073323 10 C 3.855038 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094694 6.361181 2.389481 3.834542 12 C 3.663286 2.955943 6.379400 2.404624 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905840 14 C 3.915609 4.097599 6.379215 2.812165 5.019345 15 C 1.747907 4.142668 7.828809 3.018106 4.299111 16 C 5.222582 1.351158 3.588585 3.733996 3.458985 17 C 6.249032 3.613811 3.609941 2.744413 3.655376 18 C 2.535926 6.249732 9.964282 4.387583 5.646041 19 C 6.528529 2.333015 2.342845 4.863911 4.498612 20 C 7.393883 4.108485 2.353237 4.132970 4.652273 21 C 5.946993 3.786427 6.064083 4.199549 1.341379 22 C 1.711330 5.999790 10.139859 5.129214 5.858989 23 C 7.487971 3.588757 1.338550 4.990483 4.983484 24 C 3.976784 7.627160 11.121976 5.182227 6.599848 25 C 7.065184 5.348269 6.575781 4.016013 2.087413 26 C 4.701655 8.713963 12.424580 6.547428 7.723580 27 C 4.970653 8.055272 11.063222 4.902550 6.682763 28 C 6.075740 9.988512 13.527977 7.469163 8.741904 29 C 6.288124 9.417429 12.283774 6.072172 7.833906 30 C 6.762371 10.309689 13.468969 7.269218 8.795566 31 C 8.187134 11.699639 14.728089 8.494207 10.032631 32 H 2.769452 2.339239 6.064692 3.302164 4.100263 33 H 3.272998 3.889418 7.435485 2.587784 2.072561 34 H 3.395226 2.302451 6.348840 3.352500 2.058586 35 H 4.378013 4.953637 6.936593 2.522886 5.184641 36 H 4.785770 3.911477 5.444616 3.097260 5.164599 37 H 3.825240 4.606204 7.062936 3.842026 5.932258 38 H 5.199050 4.597064 6.386039 0.976439 2.440790 39 H 6.456635 4.490666 4.496179 2.321715 3.855015 40 H 6.931660 2.570471 2.607491 5.836680 5.199622 41 H 8.349400 5.192342 2.596162 4.753846 5.450071 42 H 5.850910 3.408420 6.088309 4.873191 2.131038 43 H 2.446998 6.809603 11.099115 6.173009 6.681564 44 H 8.000530 6.350298 7.067638 4.610713 3.128576 45 H 4.433103 8.685795 12.660779 7.042572 7.965601 46 H 4.898828 7.437304 10.140935 3.976939 6.031732 47 H 6.776344 10.845246 14.520876 8.507258 9.645849 48 H 7.111679 9.897027 12.404837 6.229629 8.143578 6 7 8 9 10 6 N 0.000000 7 N 5.083129 0.000000 8 N 6.952933 2.253224 0.000000 9 N 7.606587 10.681239 12.678787 0.000000 10 C 3.224165 2.970455 4.485745 10.370025 0.000000 11 C 2.492986 4.448787 5.927501 10.041522 1.560074 12 C 3.572220 2.424718 3.605066 10.414123 1.545752 13 C 4.664689 3.411212 4.380831 11.812125 1.533402 14 C 3.019111 5.375733 7.006762 10.087157 2.549144 15 C 1.297660 4.884208 6.485522 8.865571 2.552638 16 C 5.515476 4.292294 4.646107 12.912482 2.575000 17 C 5.490906 3.698250 4.703221 12.204538 2.546234 18 C 1.376119 5.980592 7.747643 6.861637 4.431532 19 C 6.845330 5.212912 5.189198 14.208942 3.864438 20 C 6.825958 4.722365 5.238311 13.557956 3.841315 21 C 6.045935 2.196891 1.322757 12.266078 3.592386 22 C 2.313537 6.461601 7.933197 7.770890 4.805646 23 C 7.387938 5.367776 5.444560 14.479838 4.329657 24 C 2.451807 6.695897 8.596736 5.392259 5.540073 25 C 6.392520 1.322913 1.352326 11.723756 4.116079 26 C 3.740691 7.870478 9.662115 4.830555 6.826808 27 C 2.826851 6.505924 8.586351 4.832317 5.600745 28 C 4.874536 8.729445 10.589121 3.508878 7.925208 29 C 4.211455 7.516980 9.613722 3.510407 6.892674 30 C 5.067721 8.575624 10.571282 2.591161 7.958742 31 C 6.462399 9.707520 11.709291 1.162439 9.276181 32 H 3.327739 4.961397 6.080315 10.932578 2.142768 33 H 2.954638 2.728086 4.164347 9.436901 2.158644 34 H 4.049778 3.300329 3.916926 11.093573 2.193284 35 H 2.785946 5.282415 7.155238 9.300061 2.825148 36 H 4.056503 5.498390 6.956226 11.049926 2.763661 37 H 3.254031 6.380948 7.966991 10.131384 3.498595 38 H 3.777750 1.925353 4.054120 9.700610 1.932044 39 H 5.262237 3.551823 4.948280 11.501522 2.706501 40 H 7.577882 6.046856 5.739973 15.048885 4.727425 41 H 7.568124 5.301551 5.829064 13.968109 4.711479 42 H 6.396367 3.225999 2.151504 12.873542 4.000544 43 H 3.357286 7.318650 8.674081 7.742363 5.824547 44 H 7.097000 2.102348 2.148838 11.886290 4.950529 45 H 4.104014 8.277790 9.912139 5.632104 7.118156 46 H 2.444926 5.767857 7.928290 5.652853 4.819265 47 H 5.841530 9.676544 11.460755 3.490058 8.904348 48 H 4.841163 7.659311 9.815981 3.492967 7.220708 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901989 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824097 4.485282 17 C 3.565948 3.638283 1.396210 3.623927 4.912812 18 C 3.671426 4.438499 5.901749 4.274158 2.218382 19 C 4.436437 4.399977 2.450150 4.842505 5.822603 20 C 4.739935 4.802973 2.440806 4.679237 6.165203 21 C 4.893588 2.531437 3.603652 6.108207 5.427309 22 C 3.911266 4.569726 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178943 6.523633 24 C 4.935946 5.559438 7.037310 5.324596 3.581297 25 C 5.633597 3.473874 4.211664 6.558329 6.141741 26 C 6.165645 6.695179 8.331529 6.599625 4.727128 27 C 5.214505 5.811707 7.050155 5.366758 4.117581 28 C 7.356296 7.822897 9.434294 7.673188 5.973910 29 C 6.576291 7.078775 8.319420 6.637666 5.502616 30 C 7.537836 7.995401 9.434190 7.694619 6.303147 31 C 8.912042 9.317532 10.733009 9.000071 7.713592 32 H 1.094573 2.816026 2.629855 2.151243 2.108008 33 H 2.798961 1.093128 3.462964 4.144953 2.576366 34 H 2.760913 1.090029 2.831258 4.230334 3.115534 35 H 2.163581 4.177923 3.541201 1.090941 2.740124 36 H 2.170765 4.235767 2.696347 1.093023 3.440312 37 H 2.163395 4.699188 4.010651 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754065 3.871602 2.129349 3.632916 4.938599 40 H 5.147719 5.083965 3.426217 5.620472 6.463345 41 H 5.623713 5.711582 3.426258 5.385129 7.023324 42 H 5.082387 2.871508 3.911018 6.383695 5.610263 43 H 4.945876 5.446551 7.187402 5.796309 3.496817 44 H 6.481442 4.456799 5.009821 7.273570 6.979412 45 H 6.352647 6.870014 8.599410 6.907740 4.857677 46 H 4.559830 5.213266 6.203677 4.604384 3.708126 47 H 8.296549 8.725030 10.418674 8.649073 6.871381 48 H 7.039590 7.512563 8.569120 6.966255 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810996 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731634 4.287558 6.816617 4.489379 4.968118 22 C 6.652306 7.287902 1.372822 8.004552 8.553539 23 C 2.367712 2.385564 8.641800 1.386633 1.385719 24 C 7.909680 7.790309 1.469619 9.260197 9.158668 25 C 4.868463 4.321527 7.245376 5.534893 5.046617 26 C 9.121538 9.147843 2.509727 10.486504 10.512990 27 C 8.108489 7.569870 2.479904 9.408991 8.940797 28 C 10.316312 10.141113 3.778348 11.673623 11.519064 29 C 9.428776 8.737531 3.759335 10.712050 10.097858 30 C 10.459649 9.962884 4.270504 11.781720 11.336337 31 C 11.804688 11.180048 5.699206 13.112173 12.543591 32 H 2.737064 3.848249 4.306415 3.965322 4.814159 33 H 4.134940 4.488027 3.615731 5.466168 5.743750 34 H 2.891694 4.127452 4.771045 4.169369 5.121764 35 H 4.557350 3.838212 4.084241 5.576603 4.990208 36 H 3.362631 2.994980 5.340599 4.143311 3.838147 37 H 4.538614 4.624577 4.295119 5.499221 5.569499 38 H 4.017312 2.902305 4.920626 5.072544 4.221581 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646620 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659551 4.779521 7.089173 4.344969 5.339379 43 H 7.570610 8.327177 2.219003 8.912165 9.579553 44 H 5.755363 4.870749 7.951385 6.316572 5.500908 45 H 9.244941 9.539864 2.743336 10.612680 10.879388 46 H 7.344935 6.609485 2.665950 8.600239 7.968655 47 H 11.248121 11.171498 4.654610 12.614359 12.548305 48 H 9.768584 8.819922 4.627223 10.996818 10.146690 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034220 8.842611 0.000000 24 C 7.809751 2.537811 9.794824 0.000000 25 C 2.087964 7.656292 5.589229 7.938338 0.000000 26 C 8.860951 3.027165 11.096148 1.402481 9.063277 27 C 7.964186 3.773350 9.752124 1.402074 7.737725 28 C 9.897133 4.409801 12.199400 2.423938 9.886058 29 C 9.100099 4.955238 10.985588 2.424430 8.681728 30 C 10.010098 5.216333 12.154657 2.801100 9.716553 31 C 11.236100 6.621421 13.424524 4.229821 10.792476 32 H 4.930144 4.212457 4.835368 5.685516 6.023397 33 H 3.204903 3.814904 6.126656 4.638935 3.869540 34 H 2.645420 4.587725 5.111640 6.034169 4.133730 35 H 6.388396 4.860805 5.730789 4.884355 6.510189 36 H 6.128443 5.779452 4.318538 6.387749 6.558244 37 H 6.990522 4.636658 5.932658 5.352273 7.578216 38 H 3.678118 5.655563 5.122436 5.609567 3.143104 39 H 4.679336 7.269673 3.373134 7.411562 4.271896 40 H 4.997372 8.505792 2.161842 9.976019 6.280271 41 H 5.756666 9.426396 2.144062 9.831603 5.516555 42 H 1.081221 6.931535 5.128262 8.198118 3.147717 43 H 7.601012 1.080640 9.813832 2.947278 8.460988 44 H 3.133524 8.476916 6.176842 8.503681 1.081383 45 H 9.019538 2.730977 11.340581 2.164020 9.448751 46 H 7.351735 4.035936 8.845525 2.145650 7.018380 47 H 10.754765 5.070999 13.190499 3.407457 10.803973 48 H 9.421930 5.897057 11.138248 3.408125 8.776249 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136430 8.072412 7.514962 8.387777 33 H 5.721136 4.944168 6.821091 6.181737 7.024298 34 H 7.062258 6.492028 8.281277 7.799330 8.611919 35 H 6.220035 4.672115 7.159057 5.857757 7.008487 36 H 7.680654 6.352834 8.737939 7.591635 8.703938 37 H 6.509318 5.543330 7.605438 6.793213 7.734011 38 H 6.934323 5.261384 7.787767 6.336958 7.532040 39 H 8.798643 7.011781 9.683944 8.086947 9.371946 40 H 11.143493 10.233281 12.379580 11.563767 12.577491 41 H 11.211145 9.483309 12.144322 10.562407 11.853845 42 H 9.180946 8.513943 10.297778 9.706005 10.541596 43 H 2.920385 4.319168 4.255578 5.319335 5.297538 44 H 9.627771 8.152927 10.338828 8.975334 10.043356 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341301 3.261742 0.000000 34 H 9.973353 2.603374 1.780094 0.000000 35 H 8.249928 3.058834 4.249790 4.735871 0.000000 36 H 9.982313 2.499367 4.712256 4.526213 1.776515 37 H 9.042521 2.476769 4.853557 4.871828 1.774490 38 H 8.699054 4.031752 2.587882 3.459652 3.476234 39 H 10.520371 4.305858 4.524071 4.585744 3.527395 40 H 13.934695 4.492633 6.144181 4.649091 6.449381 41 H 12.998068 5.792898 6.597536 6.122848 5.550083 42 H 11.814025 4.889321 3.590344 2.545345 6.820990 43 H 6.631973 5.145994 4.654055 5.368064 5.917945 44 H 11.022248 6.955344 4.763075 5.185874 7.106260 45 H 4.580463 6.837741 5.915710 7.074724 6.688135 46 H 4.597401 5.567255 4.465435 5.991498 3.809964 47 H 2.673269 8.950977 7.705399 9.117830 8.180191 48 H 2.674341 8.044104 6.678942 8.328853 6.072697 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977417 4.811926 0.000000 39 H 3.143792 4.689567 2.417421 0.000000 40 H 4.950466 6.148078 6.050198 4.949954 0.000000 41 H 4.505076 6.273573 4.772283 2.500857 4.298288 42 H 6.392290 7.163626 4.507819 5.346331 4.632120 43 H 6.816166 5.599039 6.648987 8.330262 9.345326 44 H 7.241571 8.324759 3.667312 4.655993 7.096523 45 H 7.994188 6.725715 7.455424 9.302791 11.180640 46 H 5.517990 4.926200 4.358786 5.995190 9.476970 47 H 9.725448 8.521583 8.815301 10.740901 13.282382 48 H 7.835180 7.203339 6.429903 8.063313 11.906432 41 42 43 44 45 41 H 0.000000 42 H 6.217339 0.000000 43 H 10.471578 7.594978 0.000000 44 H 5.780942 4.164694 9.283713 0.000000 45 H 11.649249 9.216795 2.258565 10.095854 0.000000 46 H 8.464603 7.965462 4.788843 7.408593 4.295500 47 H 13.195292 11.108144 4.705749 11.263785 2.454264 48 H 10.506711 10.117267 6.341163 8.950885 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off 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 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321541064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3448 3150. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3451 3144. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000548 -0.000002400 -0.000001567 2 9 0.000000310 -0.000001765 -0.000000242 3 9 -0.000000280 0.000000968 0.000000199 4 8 -0.000000260 0.000001127 0.000000501 5 7 -0.000000003 -0.000000730 0.000002385 6 7 -0.000000037 -0.000000337 -0.000001033 7 7 -0.000000275 0.000000332 0.000002997 8 7 -0.000000057 -0.000000903 0.000004017 9 7 -0.000000435 0.000001817 -0.000000452 10 6 -0.000000118 -0.000000031 0.000000247 11 6 0.000000149 -0.000000307 -0.000001280 12 6 0.000000112 -0.000001087 0.000000964 13 6 -0.000000028 0.000000285 0.000000209 14 6 -0.000000078 0.000000869 -0.000002012 15 6 0.000000244 -0.000000616 -0.000001334 16 6 0.000000215 -0.000000531 -0.000000199 17 6 -0.000000249 0.000001449 0.000000465 18 6 0.000000321 -0.000000826 -0.000001197 19 6 -0.000000096 -0.000000419 -0.000000183 20 6 -0.000000339 0.000001695 0.000000424 21 6 0.000000203 -0.000001448 0.000002937 22 6 0.000000359 -0.000002026 -0.000001529 23 6 0.000000021 0.000000758 0.000000427 24 6 0.000000087 -0.000000346 -0.000001086 25 6 -0.000000130 0.000000265 0.000003723 26 6 0.000000255 -0.000000884 -0.000001364 27 6 -0.000000116 0.000000889 -0.000000684 28 6 0.000000037 -0.000000382 -0.000001247 29 6 -0.000000190 0.000001455 -0.000000508 30 6 -0.000000149 0.000000808 -0.000000749 31 6 -0.000000056 0.000001449 -0.000000648 32 1 0.000000295 -0.000001072 -0.000001481 33 1 0.000000155 -0.000001068 0.000001051 34 1 0.000000315 -0.000001827 0.000000785 35 1 -0.000000191 0.000001497 -0.000001817 36 1 -0.000000119 0.000001123 -0.000002061 37 1 0.000000072 0.000000502 -0.000003044 38 1 -0.000000259 0.000001125 0.000001349 39 1 -0.000000433 0.000002167 0.000000568 40 1 0.000000262 -0.000001125 -0.000000209 41 1 -0.000000487 0.000002599 0.000000665 42 1 0.000000298 -0.000002222 0.000002713 43 1 0.000000593 -0.000002787 -0.000001630 44 1 -0.000000413 0.000000922 0.000004617 45 1 0.000000416 -0.000001870 -0.000001561 46 1 -0.000000246 0.000001400 -0.000000562 47 1 0.000000212 -0.000000888 -0.000001305 48 1 -0.000000435 0.000002396 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004617 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000038 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 8.96D-11 DEPred=-7.99D-12 R=-1.12D+01 Trust test=-1.12D+01 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.12275652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91960 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 0.00000 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2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 -0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 -0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 -0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 -0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09202 A78 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00000 0.00000 3.13334 D5 -2.80375 -0.00000 0.00000 -0.00000 -0.00000 -2.80376 D6 -0.72375 0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 -0.00000 -0.00000 1.39851 D8 3.10329 -0.00000 0.00000 -0.00001 -0.00001 3.10328 D9 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98961 -0.00000 0.00000 -0.00001 -0.00001 -0.98961 D11 1.09528 -0.00000 0.00000 -0.00001 -0.00001 1.09527 D12 -3.12680 -0.00000 0.00000 -0.00001 -0.00001 -3.12681 D13 2.10345 -0.00000 0.00000 -0.00002 -0.00002 2.10343 D14 -2.09485 -0.00000 0.00000 -0.00002 -0.00002 -2.09487 D15 -0.03375 -0.00000 0.00000 -0.00002 -0.00002 -0.03376 D16 -0.00619 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D17 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D18 -3.10328 0.00000 0.00000 0.00001 0.00001 -3.10327 D19 0.04556 0.00000 0.00000 0.00001 0.00001 0.04557 D20 -0.00668 -0.00000 0.00000 -0.00000 -0.00000 -0.00668 D21 -3.12327 -0.00000 0.00000 -0.00000 -0.00000 -3.12327 D22 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D23 -3.13440 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D24 0.00464 -0.00000 0.00000 -0.00000 -0.00000 0.00464 D25 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D26 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D27 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D30 -0.91555 -0.00000 0.00000 -0.00001 -0.00001 -0.91556 D31 1.25025 0.00000 0.00000 -0.00001 -0.00001 1.25025 D32 -2.98393 -0.00000 0.00000 -0.00001 -0.00001 -2.98394 D33 -2.98615 -0.00000 0.00000 -0.00000 -0.00000 -2.98616 D34 -0.82035 0.00000 0.00000 -0.00000 -0.00000 -0.82035 D35 1.22865 -0.00000 0.00000 -0.00000 -0.00000 1.22865 D36 1.18097 -0.00000 0.00000 -0.00001 -0.00001 1.18096 D37 -2.93641 -0.00000 0.00000 -0.00001 -0.00001 -2.93641 D38 -0.88741 -0.00000 0.00000 -0.00001 -0.00001 -0.88741 D39 1.16969 -0.00000 0.00000 0.00000 0.00000 1.16969 D40 -0.91474 -0.00000 0.00000 0.00000 0.00000 -0.91473 D41 -3.01566 -0.00000 0.00000 0.00000 0.00000 -3.01566 D42 -3.06226 -0.00000 0.00000 0.00000 0.00000 -3.06226 D43 1.13650 -0.00000 0.00000 0.00000 0.00000 1.13651 D44 -0.96442 -0.00000 0.00000 0.00000 0.00000 -0.96442 D45 -0.95674 0.00000 0.00000 0.00000 0.00000 -0.95673 D46 -3.04116 0.00000 0.00000 0.00001 0.00001 -3.04116 D47 1.14110 0.00000 0.00000 0.00000 0.00000 1.14110 D48 -3.09023 0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 0.00000 0.00000 -0.00000 -0.00000 0.05674 D50 1.13268 0.00000 0.00000 0.00000 0.00000 1.13269 D51 -2.00353 0.00000 0.00000 0.00000 0.00000 -2.00353 D52 -0.97995 -0.00000 0.00000 -0.00000 -0.00000 -0.97995 D53 2.16703 -0.00000 0.00000 -0.00000 -0.00000 2.16702 D54 1.12570 -0.00000 0.00000 -0.00001 -0.00001 1.12569 D55 -0.97618 -0.00000 0.00000 -0.00001 -0.00001 -0.97618 D56 -3.06616 -0.00000 0.00000 -0.00001 -0.00001 -3.06617 D57 -1.06770 -0.00000 0.00000 -0.00001 -0.00001 -1.06771 D58 3.11361 -0.00000 0.00000 -0.00001 -0.00001 3.11360 D59 1.02362 -0.00000 0.00000 -0.00001 -0.00001 1.02361 D60 -3.11752 0.00000 0.00000 -0.00001 -0.00001 -3.11752 D61 1.06379 0.00000 0.00000 -0.00001 -0.00001 1.06379 D62 -1.02619 -0.00000 0.00000 -0.00001 -0.00001 -1.02620 D63 1.92719 -0.00000 0.00000 -0.00003 -0.00003 1.92716 D64 -1.24110 -0.00000 0.00000 -0.00003 -0.00003 -1.24113 D65 -2.17870 -0.00000 0.00000 -0.00003 -0.00003 -2.17872 D66 0.93619 -0.00000 0.00000 -0.00003 -0.00003 0.93616 D67 -0.11110 -0.00000 0.00000 -0.00003 -0.00003 -0.11113 D68 3.00379 -0.00000 0.00000 -0.00003 -0.00003 3.00375 D69 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D70 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D71 3.13620 0.00000 0.00000 0.00000 0.00000 3.13621 D72 -0.00475 0.00000 0.00000 0.00000 0.00000 -0.00475 D73 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D74 0.00735 -0.00000 0.00000 0.00000 0.00000 0.00735 D75 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12921 -0.00000 0.00000 -0.00000 -0.00000 -3.12921 D77 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D78 0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D84 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00174 0.00000 0.00000 0.00000 0.00000 0.00175 D86 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13559 D87 3.13901 0.00000 0.00000 0.00001 0.00001 3.13902 D88 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D89 -3.04735 -0.00000 0.00000 -0.00005 -0.00005 -3.04740 D90 0.09482 -0.00000 0.00000 -0.00005 -0.00005 0.09477 D91 0.09874 -0.00000 0.00000 -0.00005 -0.00005 0.09868 D92 -3.04228 -0.00000 0.00000 -0.00005 -0.00005 -3.04233 D93 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D102 0.01224 -0.00000 0.00000 -0.00001 -0.00001 0.01224 D103 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 0.00000 -0.00001 -0.00001 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 0.00001 0.00001 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.600279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709243 2.571365 2 9 0 -3.564338 -1.101399 1.742713 3 9 0 -7.000647 -1.092423 -1.427766 4 8 0 -0.861641 0.273358 -1.259771 5 7 0 -2.120118 2.033934 0.719891 6 7 0 1.546561 -1.026230 0.237130 7 7 0 -1.816576 2.732730 -0.393756 8 7 0 -3.499062 3.732965 0.722393 9 7 0 8.638092 0.955635 -1.671420 10 6 0 -1.551100 -0.214853 -0.139017 11 6 0 -0.886718 -1.567956 0.262907 12 6 0 -1.421566 0.801592 1.018311 13 6 0 -3.028169 -0.455067 -0.473508 14 6 0 -0.802792 -2.519029 -0.932076 15 6 0 0.476098 -1.389244 0.874507 16 6 0 -3.962145 -0.883094 0.470031 17 6 0 -3.505820 -0.255400 -1.770191 18 6 0 2.646864 -0.972221 1.061825 19 6 0 -5.298107 -1.104238 0.181625 20 6 0 -4.838126 -0.464438 -2.111038 21 6 0 -3.125376 2.640802 1.368323 22 6 0 2.399014 -1.310540 2.369017 23 6 0 -5.713725 -0.885736 -1.123085 24 6 0 3.941214 -0.567679 0.495447 25 6 0 -2.673294 3.739748 -0.348515 26 6 0 5.121316 -0.598851 1.252640 27 6 0 4.005432 -0.137083 -0.837322 28 6 0 6.329458 -0.207842 0.701081 29 6 0 5.208918 0.255567 -1.400088 30 6 0 6.380277 0.223303 -0.632153 31 6 0 7.625048 0.627008 -1.205575 32 1 0 -1.531932 -2.012258 1.027358 33 1 0 -0.362471 1.029554 1.164193 34 1 0 -1.834816 0.404876 1.945675 35 1 0 -0.143708 -2.105419 -1.696724 36 1 0 -1.792599 -2.678728 -1.367364 37 1 0 -0.405866 -3.486436 -0.613730 38 1 0 -1.052412 1.228953 -1.322035 39 1 0 -2.797160 0.066064 -2.525138 40 1 0 -5.986650 -1.434930 0.949947 41 1 0 -5.197072 -0.306490 -3.121720 42 1 0 -3.540263 2.262323 2.292261 43 1 0 3.081812 -1.342806 3.205994 44 1 0 -2.693233 4.502189 -1.115116 45 1 0 5.103083 -0.937891 2.283180 46 1 0 3.093041 -0.114533 -1.422645 47 1 0 7.237080 -0.236562 1.294444 48 1 0 5.248667 0.588834 -2.431730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603959 4.267252 6.291342 0.000000 5 N 5.065610 3.600313 6.181109 2.932995 0.000000 6 N 2.560129 5.328576 8.708102 3.119147 4.800229 7 N 5.924156 4.724374 6.524995 2.776760 1.349319 8 N 7.146077 4.941294 6.337874 4.780570 2.188195 9 N 9.347201 12.836938 15.774158 9.533094 11.073399 10 C 3.855024 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094697 6.361182 2.389480 3.834543 12 C 3.663261 2.955944 6.379399 2.404622 1.447652 13 C 5.009696 2.369991 4.134902 2.417159 2.905837 14 C 3.915622 4.097598 6.379211 2.812165 5.019345 15 C 1.747908 4.142675 7.828811 3.018101 4.299115 16 C 5.222580 1.351158 3.588586 3.733996 3.458981 17 C 6.249025 3.613811 3.609941 2.744412 3.655370 18 C 2.535927 6.249746 9.964285 4.387582 5.646061 19 C 6.528530 2.333015 2.342845 4.863910 4.498607 20 C 7.393879 4.108485 2.353237 4.132969 4.652267 21 C 5.946970 3.786414 6.064059 4.199544 1.341379 22 C 1.711330 5.999797 10.139861 5.129202 5.858983 23 C 7.487971 3.588756 1.338551 4.990482 4.983478 24 C 3.976784 7.627178 11.121980 5.182234 6.599887 25 C 7.065159 5.348262 6.575762 4.016010 2.087414 26 C 4.701655 8.713972 12.424580 6.547422 7.723584 27 C 4.970655 8.055303 11.063231 4.902583 6.682858 28 C 6.075740 9.988525 13.527978 7.469163 8.741925 29 C 6.288126 9.417461 12.283783 6.072206 7.834007 30 C 6.762372 10.309714 13.468975 7.269235 8.795631 31 C 8.187136 11.699665 14.728095 8.494227 10.032703 32 H 2.769454 2.339246 6.064699 3.302164 4.100265 33 H 3.272971 3.889421 7.435484 2.587780 2.072560 34 H 3.395203 2.302456 6.348844 3.352500 2.058586 35 H 4.378028 4.953634 6.936578 2.522882 5.184638 36 H 4.785780 3.911471 5.444610 3.097269 5.164600 37 H 3.825263 4.606210 7.062938 3.842024 5.932259 38 H 5.199028 4.597064 6.386037 0.976439 2.440789 39 H 6.456626 4.490666 4.496179 2.321715 3.855011 40 H 6.931664 2.570470 2.607493 5.836679 5.199617 41 H 8.349396 5.192342 2.596162 4.753845 5.450065 42 H 5.850891 3.408403 6.088282 4.873185 2.131038 43 H 2.446997 6.809609 11.099117 6.172995 6.681554 44 H 8.000505 6.350292 7.067619 4.610712 3.128576 45 H 4.433104 8.685794 12.660777 7.042553 7.965566 46 H 4.898830 7.437344 10.140949 3.976996 6.031865 47 H 6.776344 10.845253 14.520874 8.507250 9.645849 48 H 7.111681 9.897066 12.404849 6.229677 8.143710 6 7 8 9 10 6 N 0.000000 7 N 5.083157 0.000000 8 N 6.952965 2.253224 0.000000 9 N 7.606587 10.681319 12.678896 0.000000 10 C 3.224178 2.970457 4.485739 10.370050 0.000000 11 C 2.492986 4.448790 5.927497 10.041520 1.560074 12 C 3.572248 2.424718 3.605066 10.414178 1.545752 13 C 4.664696 3.411212 4.380814 11.812143 1.533402 14 C 3.019098 5.375734 7.006752 10.087131 2.549144 15 C 1.297660 4.884211 6.485527 8.865571 2.552637 16 C 5.515485 4.292292 4.646088 12.912502 2.575000 17 C 5.490908 3.698248 4.703199 12.204547 2.546233 18 C 1.376119 5.980608 7.747670 6.861638 4.431538 19 C 6.845337 5.212910 5.189173 14.208958 3.864437 20 C 6.825960 4.722361 5.238283 13.557961 3.841314 21 C 6.045967 2.196891 1.322757 12.266173 3.592379 22 C 2.313537 6.461590 7.933197 7.770893 4.805639 23 C 7.387942 5.367773 5.444531 14.479847 4.329656 24 C 2.451807 6.695934 8.596787 5.392259 5.540085 25 C 6.392550 1.322913 1.352326 11.723856 4.116076 26 C 3.740693 7.870477 9.662128 4.830556 6.826808 27 C 2.826849 6.506024 8.586466 4.832317 5.600779 28 C 4.874537 8.729462 10.589156 3.508879 7.925213 29 C 4.211454 7.517088 9.613851 3.510406 6.892709 30 C 5.067721 8.575690 10.571370 2.591161 7.958763 31 C 6.462399 9.707595 11.709392 1.162439 9.276205 32 H 3.327737 4.961400 6.080311 10.932574 2.142769 33 H 2.954674 2.728083 4.164351 9.436965 2.158644 34 H 4.049803 3.300329 3.916926 11.093625 2.193286 35 H 2.785938 5.282414 7.155225 9.300038 2.825144 36 H 4.056494 5.498396 6.956213 11.049903 2.763664 37 H 3.254006 6.380949 7.966984 10.131332 3.498595 38 H 3.777765 1.925355 4.054116 9.700651 1.932045 39 H 5.262238 3.551822 4.948261 11.501529 2.706502 40 H 7.577890 6.046853 5.739948 15.048902 4.727424 41 H 7.568123 5.301546 5.829034 13.968109 4.711478 42 H 6.396399 3.225999 2.151504 12.873637 4.000536 43 H 3.357286 7.318634 8.674078 7.742367 5.824539 44 H 7.097030 2.102349 2.148838 11.886397 4.950527 45 H 4.104019 8.277749 9.912106 5.632104 7.118144 46 H 2.444922 5.768003 7.928446 5.652852 4.819316 47 H 5.841531 9.676538 11.460764 3.490060 8.904346 48 H 4.841160 7.659458 9.816151 3.492966 7.220753 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901994 3.869072 2.485099 0.000000 16 C 3.157560 3.097309 1.394913 3.824095 4.485286 17 C 3.565948 3.638282 1.396210 3.623923 4.912810 18 C 3.671426 4.438516 5.901754 4.274153 2.218382 19 C 4.436439 4.399977 2.450151 4.842502 5.822607 20 C 4.739935 4.802971 2.440806 4.679232 6.165202 21 C 4.893585 2.531437 3.603637 6.108199 5.427314 22 C 3.911266 4.569720 6.185960 4.754916 2.436670 23 C 5.068175 5.084809 2.796361 5.178938 6.523635 24 C 4.935945 5.559469 7.037319 5.324583 3.581297 25 C 5.633597 3.473874 4.211655 6.558324 6.141744 26 C 6.165647 6.695182 8.331529 6.599631 4.727130 27 C 5.214502 5.811780 7.050179 5.366718 4.117580 28 C 7.356297 7.822913 9.434297 7.673186 5.973911 29 C 6.576288 7.078850 8.319444 6.637626 5.502615 30 C 7.537835 7.995449 9.434205 7.694597 6.303147 31 C 8.912041 9.317585 10.733026 9.000047 7.713593 32 H 1.094573 2.816028 2.629861 2.151242 2.108007 33 H 2.798965 1.093128 3.462963 4.144957 2.576373 34 H 2.760917 1.090029 2.831262 4.230337 3.115540 35 H 2.163581 4.177924 3.541191 1.090941 2.740128 36 H 2.170765 4.235769 2.696345 1.093023 3.440312 37 H 2.163395 4.699191 4.010653 1.093056 2.718626 38 H 3.219036 2.407516 2.731216 3.776473 3.743808 39 H 3.754065 3.871601 2.129349 3.632913 4.938596 40 H 5.147721 5.083964 3.426217 5.620469 6.463350 41 H 5.623713 5.711580 3.426257 5.385124 7.023322 42 H 5.082383 2.871509 3.911001 6.383685 5.610270 43 H 4.945875 5.446541 7.187398 5.796315 3.496817 44 H 6.481442 4.456800 5.009813 7.273567 6.979415 45 H 6.352653 6.869988 8.599402 6.907766 4.857681 46 H 4.559825 5.213370 6.203712 4.604321 3.708124 47 H 8.296551 8.725030 10.418672 8.649080 6.871382 48 H 7.039585 7.512660 8.569153 6.966199 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636050 6.810996 0.000000 19 C 1.384513 2.782517 7.994669 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731616 4.287540 6.816643 4.489358 4.968096 22 C 6.652308 7.287897 1.372822 8.004556 8.553536 23 C 2.367711 2.385564 8.641803 1.386632 1.385719 24 C 7.909691 7.790312 1.469619 9.260207 9.158669 25 C 4.868452 4.321513 7.245398 5.534880 5.046599 26 C 9.121542 9.147839 2.509727 10.486508 10.512986 27 C 8.108513 7.569885 2.479904 9.409010 8.940806 28 C 10.316319 10.141112 3.778348 11.673629 11.519061 29 C 9.428801 8.737547 3.759335 10.712070 10.097868 30 C 10.459666 9.962892 4.270505 11.781734 11.336342 31 C 11.804707 11.180057 5.699207 13.112188 12.543597 32 H 2.737071 3.848254 4.306414 3.965329 4.814165 33 H 4.134941 4.488024 3.615754 5.466169 5.743747 34 H 2.891699 4.127455 4.771063 4.169374 5.121766 35 H 4.557342 3.838198 4.084241 5.576592 4.990193 36 H 3.362625 2.994981 5.340596 4.143304 3.838145 37 H 4.538617 4.624577 4.295105 5.499225 5.569500 38 H 4.017311 2.902303 4.920629 5.072543 4.221579 39 H 3.350989 1.084197 6.601646 3.866640 2.149058 40 H 2.152548 3.865870 8.646628 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399809 1.084098 42 H 3.659529 4.779501 7.089202 4.344943 5.339355 43 H 7.570611 8.327170 2.219003 8.912169 9.579549 44 H 5.755354 4.870737 7.951406 6.316559 5.500891 45 H 9.244937 9.539854 2.743337 10.612679 10.879381 46 H 7.344968 6.609509 2.665950 8.600265 7.968671 47 H 11.248124 11.171492 4.654609 12.614362 12.548299 48 H 9.768615 8.819944 4.627223 10.996843 10.146705 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034197 8.842612 0.000000 24 C 7.809799 2.537812 9.794828 0.000000 25 C 2.087964 7.656285 5.589212 7.938382 0.000000 26 C 8.860963 3.027165 11.096148 1.402481 9.063282 27 C 7.964291 3.773353 9.752136 1.402074 7.737837 28 C 9.897165 4.409801 12.199401 2.423938 9.886084 29 C 9.100214 4.955240 10.985601 2.424430 8.681854 30 C 10.010177 5.216335 12.154665 2.801100 9.716634 31 C 11.236189 6.621423 13.424533 4.229822 10.792569 32 H 4.930141 4.212457 4.835375 5.685514 6.023397 33 H 3.204907 3.814897 6.126654 4.638974 3.869540 34 H 2.645420 4.587722 5.111644 6.034198 4.133731 35 H 6.388386 4.860815 5.730775 4.884348 6.510180 36 H 6.128432 5.779456 4.318532 6.387739 6.558240 37 H 6.990517 4.636665 5.932660 5.352245 7.578213 38 H 3.678114 5.655549 5.122435 5.609584 3.143102 39 H 4.679321 7.269665 3.373134 7.411562 4.271883 40 H 4.997351 8.505798 2.161842 9.976030 6.280257 41 H 5.756644 9.426390 2.144062 9.831601 5.516536 42 H 1.081221 6.931541 5.128235 8.198168 3.147717 43 H 7.601010 1.080641 9.813833 2.947280 8.460977 44 H 3.133525 8.476909 6.176825 8.503726 1.081383 45 H 9.019509 2.730974 11.340577 2.164020 9.448712 46 H 7.351876 4.035939 8.845543 2.145650 7.018537 47 H 10.754774 5.070997 13.190497 3.407457 10.803974 48 H 9.422079 5.897060 11.138266 3.408126 8.776418 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136425 8.072412 7.514957 8.387775 33 H 5.721141 4.944258 6.821110 6.181826 7.024355 34 H 7.062262 6.492094 8.281293 7.799398 8.611964 35 H 6.220047 4.672075 7.159061 5.857717 7.008469 36 H 7.680660 6.352801 8.737938 7.591601 8.703921 37 H 6.509319 5.543258 7.605426 6.793140 7.733967 38 H 6.934316 5.261443 7.787771 6.337020 7.532074 39 H 8.798636 7.011793 9.683939 8.086960 9.371951 40 H 11.143499 10.233300 12.379588 11.563788 12.577506 41 H 11.211139 9.483314 12.144317 10.562412 11.853845 42 H 9.180963 8.514045 10.297814 9.706116 10.541676 43 H 2.920383 4.319172 4.255577 5.319340 5.297542 44 H 9.627775 8.153043 10.338854 8.975466 10.043441 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146964 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341362 3.261745 0.000000 34 H 9.973403 2.603379 1.780094 0.000000 35 H 8.249907 3.058834 4.249795 4.735874 0.000000 36 H 9.982292 2.499364 4.712261 4.526215 1.776515 37 H 9.042472 2.476771 4.853562 4.871834 1.774489 38 H 8.699093 4.031753 2.587877 3.459652 3.476229 39 H 10.520377 4.305862 4.524068 4.585746 3.527380 40 H 13.934712 4.492640 6.144181 4.649095 6.449371 41 H 12.998069 5.792904 6.597532 6.122851 5.550067 42 H 11.814115 4.889316 3.590351 2.545345 6.820979 43 H 6.631977 5.145994 4.654044 5.368056 5.917956 44 H 11.022347 6.955345 4.763076 5.185874 7.106252 45 H 4.580463 6.837746 5.915679 7.074700 6.688167 46 H 4.597401 5.567248 4.465561 5.991589 3.809894 47 H 2.673270 8.950977 7.705400 9.117831 8.180205 48 H 2.674341 8.044097 6.679055 8.328940 6.072639 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977424 4.811924 0.000000 39 H 3.143798 4.689565 2.417419 0.000000 40 H 4.950457 6.148082 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772280 2.500856 4.298288 42 H 6.392274 7.163621 4.507815 5.346316 4.632093 43 H 6.816170 5.599048 6.648970 8.330252 9.345332 44 H 7.241570 8.324756 3.667312 4.655982 7.096510 45 H 7.994212 6.725748 7.455394 9.302778 11.180641 46 H 5.517937 4.926096 4.358883 5.995213 9.476995 47 H 9.725457 8.521586 8.815292 10.740892 13.282386 48 H 7.835131 7.203242 6.429990 8.063334 11.906456 41 42 43 44 45 41 H 0.000000 42 H 6.217315 0.000000 43 H 10.471573 7.594981 0.000000 44 H 5.780922 4.164694 9.283701 0.000000 45 H 11.649240 9.216772 2.258557 10.095812 0.000000 46 H 8.464613 7.965595 4.788849 7.408756 4.295500 47 H 13.195284 11.108158 4.705746 11.263784 2.454263 48 H 10.506719 10.117408 6.341169 8.951067 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758250 0.0625999 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7315005670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000001 -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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1629 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2540 2085. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000442 -0.000002187 -0.000001612 2 9 0.000000385 -0.000001714 -0.000000443 3 9 -0.000000097 0.000001001 0.000000301 4 8 -0.000000164 0.000001096 0.000000443 5 7 0.000000089 -0.000000784 0.000002150 6 7 0.000000231 0.000000049 -0.000001172 7 7 -0.000000090 0.000000146 0.000002644 8 7 -0.000000021 -0.000000714 0.000004037 9 7 -0.000000153 0.000001924 -0.000000528 10 6 0.000000086 0.000000133 -0.000000012 11 6 0.000000050 -0.000000257 -0.000001074 12 6 0.000000143 -0.000000891 0.000001106 13 6 -0.000000102 0.000000271 0.000000201 14 6 -0.000000024 0.000000695 -0.000002117 15 6 0.000000162 -0.000001033 -0.000001187 16 6 0.000000001 -0.000000702 0.000000063 17 6 -0.000000331 0.000001426 0.000000368 18 6 0.000000092 -0.000000896 -0.000001262 19 6 0.000000291 -0.000000381 0.000000121 20 6 -0.000000324 0.000001685 0.000000497 21 6 0.000000017 -0.000001308 0.000003034 22 6 0.000000549 -0.000002136 -0.000001505 23 6 -0.000000335 0.000000759 -0.000000020 24 6 0.000000102 -0.000000255 -0.000001087 25 6 -0.000000285 0.000000101 0.000004172 26 6 0.000000231 -0.000001009 -0.000001238 27 6 -0.000000154 0.000000940 -0.000000736 28 6 0.000000233 -0.000000375 -0.000001123 29 6 -0.000000259 0.000001489 -0.000000557 30 6 -0.000000038 0.000000841 -0.000000799 31 6 -0.000000500 0.000001297 -0.000000526 32 1 0.000000185 -0.000000942 -0.000001498 33 1 0.000000155 -0.000001116 0.000001091 34 1 0.000000284 -0.000001900 0.000000729 35 1 -0.000000186 0.000001540 -0.000001794 36 1 -0.000000117 0.000001168 -0.000002045 37 1 0.000000015 0.000000541 -0.000002971 38 1 -0.000000273 0.000001133 0.000001383 39 1 -0.000000411 0.000002137 0.000000641 40 1 0.000000162 -0.000001130 -0.000000260 41 1 -0.000000519 0.000002585 0.000000667 42 1 0.000000254 -0.000002282 0.000002742 43 1 0.000000574 -0.000002800 -0.000001667 44 1 -0.000000325 0.000000811 0.000004604 45 1 0.000000406 -0.000001878 -0.000001673 46 1 -0.000000225 0.000001398 -0.000000493 47 1 0.000000219 -0.000000890 -0.000001361 48 1 -0.000000426 0.000002413 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004604 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000051 Search for a local minimum. Step number 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= -1.23D-10 DEPred=-1.60D-11 R= 7.67D+00 Trust test= 7.67D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-4.44685858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40463 0.59537 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 -0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 0.00000 -0.00000 2.61863 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 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 R40 2.65031 0.00000 -0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 0.00000 -0.00000 1.85559 A18 1.91960 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 -0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 -0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 -0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 -0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 -0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 -0.00000 0.00000 1.89180 A36 1.98246 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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 0.000031 0.000004 NO Predicted change in Energy=-2.231077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709267 2.571364 2 9 0 -3.564334 -1.101386 1.742720 3 9 0 -7.000654 -1.092418 -1.427747 4 8 0 -0.861640 0.273337 -1.259784 5 7 0 -2.120100 2.033935 0.719871 6 7 0 1.546555 -1.026233 0.237133 7 7 0 -1.816560 2.732719 -0.393783 8 7 0 -3.499026 3.732980 0.722372 9 7 0 8.638075 0.955684 -1.671403 10 6 0 -1.551098 -0.214862 -0.139024 11 6 0 -0.886723 -1.567964 0.262910 12 6 0 -1.421556 0.801590 1.018298 13 6 0 -3.028170 -0.455072 -0.473508 14 6 0 -0.802801 -2.519048 -0.932066 15 6 0 0.476094 -1.389255 0.874509 16 6 0 -3.962145 -0.883088 0.470037 17 6 0 -3.505825 -0.255413 -1.770191 18 6 0 2.646859 -0.972230 1.061826 19 6 0 -5.298108 -1.104228 0.181638 20 6 0 -4.838132 -0.464448 -2.111031 21 6 0 -3.125347 2.640818 1.368307 22 6 0 2.399013 -1.310562 2.369016 23 6 0 -5.713731 -0.885734 -1.123072 24 6 0 3.941208 -0.567678 0.495451 25 6 0 -2.673266 3.739747 -0.348543 26 6 0 5.121317 -0.598889 1.252631 27 6 0 4.005415 -0.137032 -0.837303 28 6 0 6.329456 -0.207867 0.701075 29 6 0 5.208899 0.255630 -1.400066 30 6 0 6.380265 0.223328 -0.632143 31 6 0 7.625034 0.627046 -1.205562 32 1 0 -1.531939 -2.012258 1.027364 33 1 0 -0.362459 1.029546 1.164176 34 1 0 -1.834807 0.404882 1.945664 35 1 0 -0.143712 -2.105447 -1.696715 36 1 0 -1.792609 -2.678742 -1.367356 37 1 0 -0.405884 -3.486455 -0.613712 38 1 0 -1.052407 1.228933 -1.322053 39 1 0 -2.797165 0.066042 -2.525142 40 1 0 -5.986651 -1.434911 0.949964 41 1 0 -5.197081 -0.306506 -3.121714 42 1 0 -3.540232 2.262349 2.292250 43 1 0 3.081812 -1.342832 3.205991 44 1 0 -2.693202 4.502182 -1.115149 45 1 0 5.103091 -0.937972 2.283157 46 1 0 3.093019 -0.114454 -1.422616 47 1 0 7.237084 -0.236617 1.294428 48 1 0 5.248641 0.588936 -2.431695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603970 4.267252 6.291342 0.000000 5 N 5.065626 3.600315 6.181112 2.932995 0.000000 6 N 2.560129 5.328567 8.708100 3.119142 4.800211 7 N 5.924172 4.724375 6.524997 2.776758 1.349319 8 N 7.146091 4.941302 6.337892 4.780573 2.188195 9 N 9.347200 12.836922 15.774155 9.533081 11.073354 10 C 3.855032 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663276 2.955943 6.379400 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417160 2.905839 14 C 3.915614 4.097598 6.379213 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018104 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249029 3.613811 3.609941 2.744413 3.655373 18 C 2.535926 6.249738 9.964283 4.387583 5.646049 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652270 21 C 5.946984 3.786421 6.064073 4.199547 1.341379 22 C 1.711330 5.999793 10.139859 5.129209 5.858987 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627167 11.121978 5.182230 6.599864 25 C 7.065174 5.348266 6.575773 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547426 7.723582 27 C 4.970654 8.055284 11.063225 4.902563 6.682801 28 C 6.075740 9.988518 13.527977 7.469163 8.741913 29 C 6.288125 9.417442 12.283777 6.072186 7.833947 30 C 6.762371 10.309699 13.468971 7.269225 8.795593 31 C 8.187135 11.699649 14.728091 8.494215 10.032660 32 H 2.769453 2.339241 6.064694 3.302164 4.100263 33 H 3.272988 3.889419 7.435484 2.587782 2.072560 34 H 3.395216 2.302453 6.348841 3.352500 2.058586 35 H 4.378019 4.953636 6.936586 2.522884 5.184639 36 H 4.785774 3.911474 5.444613 3.097264 5.164600 37 H 3.825249 4.606206 7.062937 3.842026 5.932258 38 H 5.199041 4.597064 6.386039 0.976439 2.440789 39 H 6.456631 4.490666 4.496179 2.321715 3.855014 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753846 5.450069 42 H 5.850902 3.408413 6.088297 4.873189 2.131038 43 H 2.446998 6.809605 11.099116 6.173003 6.681560 44 H 8.000520 6.350295 7.067631 4.610712 3.128576 45 H 4.433103 8.685794 12.660778 7.042565 7.965587 46 H 4.898829 7.437320 10.140941 3.976962 6.031786 47 H 6.776344 10.845248 14.520875 8.507255 9.645850 48 H 7.111680 9.897042 12.404842 6.229648 8.143632 6 7 8 9 10 6 N 0.000000 7 N 5.083140 0.000000 8 N 6.952946 2.253224 0.000000 9 N 7.606587 10.681271 12.678832 0.000000 10 C 3.224171 2.970456 4.485742 10.370035 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572232 2.424718 3.605066 10.414145 1.545752 13 C 4.664692 3.411212 4.380824 11.812132 1.533402 14 C 3.019105 5.375733 7.006757 10.087146 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646099 12.912490 2.575000 17 C 5.490907 3.698250 4.703211 12.204541 2.546233 18 C 1.376119 5.980598 7.747654 6.861637 4.431534 19 C 6.845333 5.212912 5.189188 14.208948 3.864437 20 C 6.825959 4.722364 5.238299 13.557958 3.841314 21 C 6.045948 2.196891 1.322757 12.266117 3.592383 22 C 2.313537 6.461597 7.933198 7.770891 4.805643 23 C 7.387940 5.367775 5.444548 14.479842 4.329657 24 C 2.451807 6.695912 8.596757 5.392259 5.540078 25 C 6.392533 1.322913 1.352326 11.723797 4.116078 26 C 3.740692 7.870478 9.662121 4.830555 6.826808 27 C 2.826850 6.505964 8.586398 4.832317 5.600759 28 C 4.874536 8.729452 10.589136 3.508878 7.925210 29 C 4.211455 7.517023 9.613774 3.510406 6.892688 30 C 5.067721 8.575651 10.571318 2.591161 7.958750 31 C 6.462399 9.707550 11.709332 1.162439 9.276191 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954653 2.728084 4.164349 9.436927 2.158644 34 H 4.049788 3.300329 3.916926 11.093594 2.193285 35 H 2.785943 5.282415 7.155232 9.300052 2.825146 36 H 4.056499 5.498393 6.956220 11.049917 2.763662 37 H 3.254020 6.380948 7.966988 10.131362 3.498595 38 H 3.777756 1.925354 4.054118 9.700627 1.932045 39 H 5.262237 3.551823 4.948272 11.501525 2.706502 40 H 7.577885 6.046855 5.739963 15.048891 4.727424 41 H 7.568123 5.301549 5.829051 13.968109 4.711478 42 H 6.396380 3.225999 2.151504 12.873581 4.000540 43 H 3.357286 7.318643 8.674080 7.742365 5.824544 44 H 7.097012 2.102349 2.148838 11.886333 4.950528 45 H 4.104016 8.277774 9.912127 5.632104 7.118151 46 H 2.444924 5.767916 7.928353 5.652853 4.819286 47 H 5.841530 9.676542 11.460759 3.490059 8.904347 48 H 4.841162 7.659370 9.816049 3.492966 7.220726 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824096 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438506 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450150 4.842503 5.822605 20 C 4.739935 4.802972 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569724 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523634 24 C 4.935946 5.559451 7.037314 5.324590 3.581297 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165646 6.695180 8.331529 6.599627 4.727129 27 C 5.214504 5.811737 7.050165 5.366742 4.117581 28 C 7.356296 7.822904 9.434295 7.673187 5.973910 29 C 6.576290 7.078805 8.319430 6.637650 5.502616 30 C 7.537835 7.995421 9.434196 7.694610 6.303147 31 C 8.912041 9.317553 10.733016 9.000061 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177924 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620471 6.463347 41 H 5.623713 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871508 3.911011 6.383690 5.610266 43 H 4.945876 5.446547 7.187400 5.796311 3.496817 44 H 6.481442 4.456799 5.009818 7.273569 6.979413 45 H 6.352649 6.870004 8.599407 6.907750 4.857679 46 H 4.559828 5.213308 6.203691 4.604359 3.708125 47 H 8.296550 8.725031 10.418673 8.649075 6.871382 48 H 7.039588 7.512602 8.569133 6.966232 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287550 6.816628 4.489370 4.968109 22 C 6.652307 7.287900 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790310 1.469619 9.260201 9.158669 25 C 4.868459 4.321521 7.245385 5.534888 5.046610 26 C 9.121540 9.147841 2.509727 10.486506 10.512988 27 C 8.108499 7.569876 2.479904 9.408999 8.940801 28 C 10.316315 10.141113 3.778348 11.673625 11.519063 29 C 9.428786 8.737538 3.759335 10.712058 10.097862 30 C 10.459656 9.962887 4.270505 11.781725 11.336339 31 C 11.804696 11.180052 5.699206 13.112179 12.543594 32 H 2.737067 3.848251 4.306414 3.965324 4.814161 33 H 4.134940 4.488026 3.615741 5.466169 5.743749 34 H 2.891696 4.127453 4.771052 4.169371 5.121765 35 H 4.557346 3.838206 4.084241 5.576598 4.990202 36 H 3.362629 2.994980 5.340598 4.143308 3.838146 37 H 4.538615 4.624577 4.295113 5.499223 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659542 4.779512 7.089185 4.344957 5.339368 43 H 7.570610 8.327174 2.219003 8.912167 9.579552 44 H 5.755360 4.870744 7.951394 6.316567 5.500902 45 H 9.244939 9.539861 2.743336 10.612679 10.879385 46 H 7.344948 6.609494 2.665950 8.600250 7.968662 47 H 11.248122 11.171496 4.654609 12.614360 12.548303 48 H 9.768596 8.819931 4.627223 10.996828 10.146696 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034210 8.842611 0.000000 24 C 7.809771 2.537811 9.794825 0.000000 25 C 2.087964 7.656289 5.589222 7.938356 0.000000 26 C 8.860956 3.027165 11.096148 1.402481 9.063280 27 C 7.964229 3.773351 9.752129 1.402074 7.737770 28 C 9.897146 4.409801 12.199400 2.423938 9.886069 29 C 9.100146 4.955239 10.985594 2.424430 8.681779 30 C 10.010131 5.216334 12.154660 2.801100 9.716586 31 C 11.236136 6.621422 13.424528 4.229821 10.792514 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814902 6.126655 4.638951 3.869540 34 H 2.645420 4.587724 5.111642 6.034181 4.133730 35 H 6.388391 4.860809 5.730783 4.884352 6.510185 36 H 6.128439 5.779454 4.318535 6.387745 6.558242 37 H 6.990519 4.636661 5.932659 5.352261 7.578215 38 H 3.678116 5.655557 5.122436 5.609574 3.143103 39 H 4.679329 7.269670 3.373134 7.411562 4.271890 40 H 4.997363 8.505794 2.161842 9.976024 6.280265 41 H 5.756656 9.426393 2.144062 9.831603 5.516547 42 H 1.081221 6.931538 5.128251 8.198139 3.147717 43 H 7.601012 1.080640 9.813832 2.947279 8.460984 44 H 3.133524 8.476913 6.176835 8.503699 1.081383 45 H 9.019527 2.730976 11.340580 2.164020 9.448736 46 H 7.351792 4.035937 8.845532 2.145650 7.018443 47 H 10.754769 5.070998 13.190498 3.407457 10.803974 48 H 9.421990 5.897058 11.138255 3.408125 8.776317 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136428 8.072412 7.514960 8.387776 33 H 5.721139 4.944204 6.821099 6.181773 7.024321 34 H 7.062260 6.492055 8.281284 7.799358 8.611937 35 H 6.220040 4.672099 7.159059 5.857741 7.008480 36 H 7.680656 6.352820 8.737938 7.591621 8.703931 37 H 6.509318 5.543301 7.605433 6.793183 7.733993 38 H 6.934320 5.261407 7.787769 6.336983 7.532053 39 H 8.798640 7.011786 9.683942 8.086953 9.371948 40 H 11.143495 10.233289 12.379583 11.563775 12.577497 41 H 11.211142 9.483311 12.144320 10.562409 11.853845 42 H 9.180954 8.513984 10.297793 9.706050 10.541629 43 H 2.920384 4.319170 4.255578 5.319337 5.297540 44 H 9.627773 8.152974 10.338839 8.975387 10.043390 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341326 3.261743 0.000000 34 H 9.973373 2.603376 1.780094 0.000000 35 H 8.249919 3.058834 4.249792 4.735872 0.000000 36 H 9.982304 2.499366 4.712258 4.526214 1.776515 37 H 9.042500 2.476770 4.853559 4.871831 1.774490 38 H 8.699070 4.031752 2.587880 3.459652 3.476232 39 H 10.520373 4.305860 4.524070 4.585745 3.527389 40 H 13.934702 4.492636 6.144181 4.649093 6.449377 41 H 12.998069 5.792901 6.597534 6.122849 5.550076 42 H 11.814062 4.889319 3.590347 2.545345 6.820985 43 H 6.631974 5.145994 4.654051 5.368061 5.917950 44 H 11.022289 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837743 5.915698 7.074714 6.688148 46 H 4.597401 5.567252 4.465485 5.991535 3.809936 47 H 2.673269 8.950977 7.705400 9.117830 8.180196 48 H 2.674341 8.044101 6.678987 8.328888 6.072674 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143795 4.689566 2.417420 0.000000 40 H 4.950462 6.148079 6.050198 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392283 7.163624 4.507817 5.346324 4.632109 43 H 6.816167 5.599043 6.648980 8.330258 9.345328 44 H 7.241571 8.324758 3.667312 4.655988 7.096518 45 H 7.994197 6.725728 7.455412 9.302786 11.180640 46 H 5.517969 4.926158 4.358825 5.995199 9.476980 47 H 9.725451 8.521584 8.815297 10.740897 13.282384 48 H 7.835160 7.203299 6.429938 8.063321 11.906441 41 42 43 44 45 41 H 0.000000 42 H 6.217329 0.000000 43 H 10.471576 7.594980 0.000000 44 H 5.780934 4.164694 9.283708 0.000000 45 H 11.649245 9.216787 2.258562 10.095838 0.000000 46 H 8.464607 7.965516 4.788845 7.408659 4.295500 47 H 13.195289 11.108151 4.705748 11.263785 2.454264 48 H 10.506714 10.117324 6.341165 8.950958 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319081888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3448 3150. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2310 1076. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000502 -0.000002317 -0.000001581 2 9 0.000000348 -0.000001758 -0.000000258 3 9 -0.000000184 0.000000983 0.000000246 4 8 -0.000000220 0.000001074 0.000000473 5 7 -0.000000043 -0.000000725 0.000002343 6 7 0.000000072 -0.000000187 -0.000001114 7 7 -0.000000133 0.000000272 0.000002825 8 7 -0.000000055 -0.000000889 0.000004116 9 7 -0.000000342 0.000001843 -0.000000472 10 6 -0.000000037 0.000000026 0.000000162 11 6 0.000000100 -0.000000297 -0.000001222 12 6 0.000000151 -0.000001022 0.000001035 13 6 -0.000000038 0.000000291 0.000000166 14 6 -0.000000049 0.000000803 -0.000002069 15 6 0.000000212 -0.000000773 -0.000001262 16 6 0.000000088 -0.000000589 -0.000000168 17 6 -0.000000270 0.000001439 0.000000448 18 6 0.000000218 -0.000000858 -0.000001250 19 6 0.000000051 -0.000000408 -0.000000064 20 6 -0.000000338 0.000001690 0.000000465 21 6 0.000000116 -0.000001379 0.000002973 22 6 0.000000432 -0.000002068 -0.000001482 23 6 -0.000000136 0.000000755 0.000000259 24 6 0.000000124 -0.000000302 -0.000001071 25 6 -0.000000196 0.000000195 0.000003867 26 6 0.000000219 -0.000000932 -0.000001307 27 6 -0.000000143 0.000000900 -0.000000706 28 6 0.000000106 -0.000000390 -0.000001132 29 6 -0.000000247 0.000001462 -0.000000561 30 6 -0.000000123 0.000000821 -0.000000773 31 6 -0.000000164 0.000001418 -0.000000638 32 1 0.000000259 -0.000001017 -0.000001484 33 1 0.000000149 -0.000001085 0.000001071 34 1 0.000000308 -0.000001849 0.000000747 35 1 -0.000000198 0.000001508 -0.000001798 36 1 -0.000000109 0.000001145 -0.000002048 37 1 0.000000046 0.000000521 -0.000003013 38 1 -0.000000273 0.000001153 0.000001363 39 1 -0.000000423 0.000002156 0.000000599 40 1 0.000000226 -0.000001128 -0.000000233 41 1 -0.000000503 0.000002595 0.000000657 42 1 0.000000299 -0.000002228 0.000002679 43 1 0.000000587 -0.000002791 -0.000001645 44 1 -0.000000376 0.000000894 0.000004592 45 1 0.000000415 -0.000001863 -0.000001612 46 1 -0.000000233 0.000001394 -0.000000539 47 1 0.000000230 -0.000000881 -0.000001323 48 1 -0.000000426 0.000002398 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004592 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000016 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= 1.27D-10 DEPred=-2.23D-11 R=-5.71D+00 Trust test=-5.71D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.39984439D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 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-3.13667 D102 0.01224 -0.00000 0.00000 -0.00000 -0.00000 0.01224 D103 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12993 -0.00000 0.00000 -0.00000 -0.00000 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 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 0.000030 0.000004 NO Predicted change in Energy=-5.285982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709245 2.571365 2 9 0 -3.564337 -1.101399 1.742713 3 9 0 -7.000648 -1.092422 -1.427765 4 8 0 -0.861640 0.273357 -1.259773 5 7 0 -2.120116 2.033934 0.719890 6 7 0 1.546561 -1.026230 0.237130 7 7 0 -1.816575 2.732729 -0.393757 8 7 0 -3.499059 3.732966 0.722393 9 7 0 8.638091 0.955638 -1.671419 10 6 0 -1.551100 -0.214854 -0.139018 11 6 0 -0.886718 -1.567956 0.262907 12 6 0 -1.421565 0.801592 1.018310 13 6 0 -3.028169 -0.455067 -0.473509 14 6 0 -0.802793 -2.519031 -0.932076 15 6 0 0.476098 -1.389245 0.874507 16 6 0 -3.962145 -0.883094 0.470031 17 6 0 -3.505821 -0.255401 -1.770191 18 6 0 2.646863 -0.972221 1.061825 19 6 0 -5.298107 -1.104237 0.181625 20 6 0 -4.838126 -0.464438 -2.111037 21 6 0 -3.125373 2.640803 1.368323 22 6 0 2.399014 -1.310543 2.369017 23 6 0 -5.713726 -0.885736 -1.123084 24 6 0 3.941213 -0.567679 0.495448 25 6 0 -2.673291 3.739749 -0.348516 26 6 0 5.121315 -0.598850 1.252641 27 6 0 4.005431 -0.137082 -0.837322 28 6 0 6.329457 -0.207840 0.701082 29 6 0 5.208917 0.255568 -1.400088 30 6 0 6.380276 0.223305 -0.632153 31 6 0 7.625047 0.627011 -1.205575 32 1 0 -1.531933 -2.012257 1.027357 33 1 0 -0.362470 1.029553 1.164192 34 1 0 -1.834815 0.404876 1.945674 35 1 0 -0.143709 -2.105421 -1.696724 36 1 0 -1.792600 -2.678729 -1.367364 37 1 0 -0.405868 -3.486438 -0.613729 38 1 0 -1.052411 1.228952 -1.322036 39 1 0 -2.797161 0.066064 -2.525139 40 1 0 -5.986650 -1.434929 0.949948 41 1 0 -5.197073 -0.306490 -3.121720 42 1 0 -3.540261 2.262324 2.292261 43 1 0 3.081812 -1.342810 3.205993 44 1 0 -2.693230 4.502189 -1.115116 45 1 0 5.103082 -0.937890 2.283181 46 1 0 3.093040 -0.114534 -1.422645 47 1 0 7.237079 -0.236559 1.294445 48 1 0 5.248666 0.588835 -2.431729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603960 4.267252 6.291342 0.000000 5 N 5.065611 3.600313 6.181109 2.932995 0.000000 6 N 2.560129 5.328574 8.708101 3.119146 4.800227 7 N 5.924157 4.724374 6.524995 2.776759 1.349319 8 N 7.146077 4.941295 6.337876 4.780570 2.188195 9 N 9.347201 12.836937 15.774158 9.533093 11.073396 10 C 3.855025 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094696 6.361182 2.389480 3.834543 12 C 3.663262 2.955944 6.379399 2.404622 1.447652 13 C 5.009696 2.369991 4.134902 2.417159 2.905837 14 C 3.915622 4.097597 6.379210 2.812166 5.019345 15 C 1.747908 4.142674 7.828811 3.018102 4.299115 16 C 5.222580 1.351158 3.588586 3.733996 3.458981 17 C 6.249025 3.613811 3.609941 2.744413 3.655371 18 C 2.535927 6.249744 9.964285 4.387582 5.646059 19 C 6.528530 2.333015 2.342845 4.863910 4.498607 20 C 7.393880 4.108485 2.353237 4.132969 4.652267 21 C 5.946971 3.786414 6.064061 4.199545 1.341379 22 C 1.711330 5.999796 10.139860 5.129202 5.858983 23 C 7.487970 3.588757 1.338551 4.990482 4.983478 24 C 3.976784 7.627176 11.121980 5.182234 6.599885 25 C 7.065159 5.348262 6.575764 4.016010 2.087414 26 C 4.701655 8.713971 12.424580 6.547421 7.723582 27 C 4.970654 8.055301 11.063231 4.902582 6.682855 28 C 6.075740 9.988524 13.527977 7.469162 8.741922 29 C 6.288126 9.417459 12.283783 6.072205 7.834004 30 C 6.762372 10.309712 13.468974 7.269234 8.795628 31 C 8.187136 11.699663 14.728095 8.494226 10.032700 32 H 2.769454 2.339244 6.064698 3.302164 4.100264 33 H 3.272972 3.889421 7.435484 2.587780 2.072560 34 H 3.395203 2.302455 6.348844 3.352500 2.058586 35 H 4.378027 4.953634 6.936579 2.522883 5.184638 36 H 4.785780 3.911470 5.444610 3.097268 5.164600 37 H 3.825262 4.606208 7.062937 3.842025 5.932259 38 H 5.199029 4.597064 6.386038 0.976439 2.440790 39 H 6.456626 4.490666 4.496179 2.321715 3.855012 40 H 6.931663 2.570470 2.607493 5.836679 5.199617 41 H 8.349396 5.192342 2.596162 4.753845 5.450066 42 H 5.850891 3.408403 6.088283 4.873186 2.131038 43 H 2.446997 6.809608 11.099117 6.172996 6.681554 44 H 8.000506 6.350292 7.067621 4.610712 3.128576 45 H 4.433104 8.685793 12.660777 7.042553 7.965564 46 H 4.898830 7.437343 10.140948 3.976995 6.031863 47 H 6.776344 10.845251 14.520874 8.507249 9.645846 48 H 7.111681 9.897064 12.404849 6.229676 8.143708 6 7 8 9 10 6 N 0.000000 7 N 5.083155 0.000000 8 N 6.952963 2.253224 0.000000 9 N 7.606587 10.681316 12.678892 0.000000 10 C 3.224177 2.970457 4.485739 10.370049 0.000000 11 C 2.492986 4.448790 5.927497 10.041520 1.560074 12 C 3.572246 2.424718 3.605066 10.414175 1.545752 13 C 4.664696 3.411212 4.380815 11.812142 1.533402 14 C 3.019099 5.375734 7.006752 10.087132 2.549144 15 C 1.297660 4.884210 6.485526 8.865571 2.552637 16 C 5.515484 4.292292 4.646089 12.912501 2.575000 17 C 5.490908 3.698248 4.703200 12.204547 2.546233 18 C 1.376119 5.980607 7.747668 6.861638 4.431537 19 C 6.845337 5.212910 5.189175 14.208957 3.864437 20 C 6.825960 4.722362 5.238285 13.557961 3.841314 21 C 6.045965 2.196891 1.322757 12.266169 3.592380 22 C 2.313537 6.461591 7.933197 7.770893 4.805640 23 C 7.387941 5.367773 5.444533 14.479847 4.329656 24 C 2.451807 6.695932 8.596784 5.392259 5.540085 25 C 6.392549 1.322913 1.352326 11.723852 4.116076 26 C 3.740693 7.870475 9.662124 4.830556 6.826807 27 C 2.826849 6.506022 8.586464 4.832317 5.600778 28 C 4.874537 8.729459 10.589152 3.508879 7.925213 29 C 4.211454 7.517085 9.613848 3.510406 6.892708 30 C 5.067721 8.575687 10.571366 2.591161 7.958762 31 C 6.462399 9.707592 11.709388 1.162439 9.276204 32 H 3.327737 4.961399 6.080311 10.932574 2.142769 33 H 2.954672 2.728083 4.164351 9.436962 2.158644 34 H 4.049801 3.300329 3.916926 11.093623 2.193286 35 H 2.785939 5.282414 7.155227 9.300039 2.825145 36 H 4.056495 5.498396 6.956214 11.049904 2.763663 37 H 3.254007 6.380949 7.966984 10.131335 3.498595 38 H 3.777764 1.925355 4.054117 9.700649 1.932045 39 H 5.262238 3.551822 4.948262 11.501528 2.706502 40 H 7.577889 6.046853 5.739950 15.048901 4.727424 41 H 7.568123 5.301547 5.829036 13.968110 4.711478 42 H 6.396397 3.225999 2.151504 12.873633 4.000536 43 H 3.357286 7.318635 8.674078 7.742367 5.824539 44 H 7.097028 2.102349 2.148838 11.886393 4.950527 45 H 4.104019 8.277747 9.912103 5.632104 7.118143 46 H 2.444921 5.768001 7.928443 5.652852 4.819315 47 H 5.841532 9.676536 11.460760 3.490060 8.904345 48 H 4.841160 7.659455 9.816147 3.492966 7.220752 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901994 3.869072 2.485099 0.000000 16 C 3.157560 3.097308 1.394913 3.824094 4.485285 17 C 3.565948 3.638282 1.396210 3.623923 4.912810 18 C 3.671426 4.438515 5.901753 4.274153 2.218382 19 C 4.436438 4.399977 2.450151 4.842501 5.822607 20 C 4.739935 4.802972 2.440806 4.679232 6.165202 21 C 4.893585 2.531437 3.603638 6.108200 5.427314 22 C 3.911266 4.569720 6.185960 4.754916 2.436670 23 C 5.068175 5.084809 2.796361 5.178938 6.523634 24 C 4.935945 5.559468 7.037319 5.324584 3.581297 25 C 5.633597 3.473874 4.211656 6.558325 6.141743 26 C 6.165648 6.695180 8.331528 6.599632 4.727130 27 C 5.214502 5.811778 7.050178 5.366719 4.117580 28 C 7.356297 7.822911 9.434297 7.673187 5.973911 29 C 6.576288 7.078848 8.319443 6.637627 5.502615 30 C 7.537835 7.995447 9.434204 7.694598 6.303147 31 C 8.912041 9.317582 10.733026 9.000048 7.713593 32 H 1.094573 2.816027 2.629860 2.151242 2.108007 33 H 2.798965 1.093128 3.462963 4.144957 2.576373 34 H 2.760916 1.090029 2.831261 4.230336 3.115540 35 H 2.163581 4.177924 3.541191 1.090941 2.740127 36 H 2.170765 4.235769 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718626 38 H 3.219036 2.407516 2.731216 3.776474 3.743808 39 H 3.754065 3.871601 2.129349 3.632914 4.938596 40 H 5.147720 5.083964 3.426217 5.620468 6.463349 41 H 5.623713 5.711581 3.426257 5.385125 7.023322 42 H 5.082382 2.871508 3.911002 6.383685 5.610269 43 H 4.945875 5.446542 7.187398 5.796315 3.496817 44 H 6.481442 4.456799 5.009814 7.273567 6.979415 45 H 6.352653 6.869986 8.599401 6.907767 4.857681 46 H 4.559824 5.213368 6.203711 4.604322 3.708124 47 H 8.296552 8.725028 10.418672 8.649081 6.871382 48 H 7.039585 7.512658 8.569152 6.966200 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636049 6.810996 0.000000 19 C 1.384513 2.782517 7.994669 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731617 4.287541 6.816642 4.489359 4.968098 22 C 6.652308 7.287897 1.372822 8.004555 8.553536 23 C 2.367711 2.385564 8.641803 1.386632 1.385719 24 C 7.909690 7.790312 1.469619 9.260206 9.158669 25 C 4.868453 4.321514 7.245396 5.534881 5.046601 26 C 9.121541 9.147839 2.509727 10.486508 10.512986 27 C 8.108512 7.569884 2.479904 9.409009 8.940806 28 C 10.316318 10.141112 3.778348 11.673628 11.519061 29 C 9.428800 8.737547 3.759335 10.712069 10.097868 30 C 10.459665 9.962891 4.270505 11.781733 11.336342 31 C 11.804706 11.180057 5.699207 13.112187 12.543597 32 H 2.737070 3.848254 4.306414 3.965328 4.814164 33 H 4.134940 4.488024 3.615753 5.466169 5.743747 34 H 2.891698 4.127454 4.771062 4.169373 5.121766 35 H 4.557342 3.838199 4.084241 5.576593 4.990194 36 H 3.362625 2.994981 5.340596 4.143304 3.838145 37 H 4.538616 4.624577 4.295106 5.499224 5.569499 38 H 4.017311 2.902303 4.920629 5.072544 4.221579 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865870 8.646627 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399808 1.084098 42 H 3.659530 4.779502 7.089200 4.344944 5.339356 43 H 7.570611 8.327171 2.219003 8.912169 9.579550 44 H 5.755354 4.870738 7.951405 6.316560 5.500893 45 H 9.244936 9.539854 2.743337 10.612678 10.879381 46 H 7.344967 6.609508 2.665950 8.600264 7.968671 47 H 11.248123 11.171492 4.654609 12.614361 12.548299 48 H 9.768614 8.819944 4.627223 10.996842 10.146704 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034199 8.842611 0.000000 24 C 7.809796 2.537812 9.794828 0.000000 25 C 2.087964 7.656285 5.589213 7.938380 0.000000 26 C 8.860960 3.027165 11.096147 1.402481 9.063279 27 C 7.964289 3.773353 9.752136 1.402074 7.737835 28 C 9.897161 4.409801 12.199401 2.423938 9.886081 29 C 9.100211 4.955240 10.985601 2.424430 8.681850 30 C 10.010174 5.216335 12.154664 2.801100 9.716631 31 C 11.236185 6.621423 13.424533 4.229822 10.792565 32 H 4.930140 4.212458 4.835374 5.685514 6.023396 33 H 3.204907 3.814898 6.126655 4.638972 3.869540 34 H 2.645420 4.587722 5.111644 6.034197 4.133731 35 H 6.388387 4.860815 5.730775 4.884348 6.510182 36 H 6.128433 5.779456 4.318532 6.387740 6.558241 37 H 6.990517 4.636665 5.932659 5.352247 7.578213 38 H 3.678115 5.655550 5.122435 5.609583 3.143102 39 H 4.679322 7.269665 3.373134 7.411562 4.271884 40 H 4.997353 8.505797 2.161842 9.976029 6.280258 41 H 5.756645 9.426391 2.144062 9.831602 5.516537 42 H 1.081221 6.931540 5.128237 8.198165 3.147717 43 H 7.601010 1.080640 9.813833 2.947280 8.460978 44 H 3.133525 8.476909 6.176827 8.503724 1.081383 45 H 9.019506 2.730974 11.340577 2.164020 9.448710 46 H 7.351874 4.035939 8.845542 2.145650 7.018535 47 H 10.754770 5.070997 13.190497 3.407457 10.803970 48 H 9.422076 5.897060 11.138265 3.408126 8.776414 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136425 8.072412 7.514957 8.387775 33 H 5.721138 4.944255 6.821107 6.181823 7.024352 34 H 7.062260 6.492093 8.281291 7.799396 8.611962 35 H 6.220047 4.672075 7.159061 5.857718 7.008470 36 H 7.680661 6.352801 8.737939 7.591602 8.703921 37 H 6.509321 5.543261 7.605428 6.793142 7.733970 38 H 6.934315 5.261442 7.787770 6.337018 7.532072 39 H 8.798636 7.011794 9.683939 8.086960 9.371951 40 H 11.143498 10.233299 12.379587 11.563787 12.577505 41 H 11.211139 9.483314 12.144317 10.562412 11.853845 42 H 9.180960 8.514042 10.297810 9.706112 10.541672 43 H 2.920383 4.319172 4.255578 5.319340 5.297542 44 H 9.627772 8.153041 10.338851 8.975463 10.043437 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341359 3.261744 0.000000 34 H 9.973400 2.603378 1.780094 0.000000 35 H 8.249908 3.058834 4.249795 4.735873 0.000000 36 H 9.982293 2.499365 4.712261 4.526215 1.776515 37 H 9.042475 2.476771 4.853561 4.871833 1.774489 38 H 8.699091 4.031753 2.587878 3.459652 3.476230 39 H 10.520377 4.305862 4.524068 4.585746 3.527382 40 H 13.934711 4.492639 6.144181 4.649094 6.449371 41 H 12.998069 5.792904 6.597532 6.122850 5.550068 42 H 11.814111 4.889315 3.590350 2.545345 6.820980 43 H 6.631977 5.145994 4.654045 5.368057 5.917955 44 H 11.022343 6.955344 4.763076 5.185874 7.106253 45 H 4.580463 6.837747 5.915677 7.074698 6.688167 46 H 4.597401 5.567247 4.465559 5.991587 3.809894 47 H 2.673270 8.950978 7.705397 9.117829 8.180205 48 H 2.674341 8.044097 6.679052 8.328938 6.072640 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977424 4.811925 0.000000 39 H 3.143798 4.689566 2.417419 0.000000 40 H 4.950457 6.148081 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772281 2.500856 4.298288 42 H 6.392275 7.163620 4.507815 5.346316 4.632095 43 H 6.816170 5.599048 6.648971 8.330253 9.345332 44 H 7.241570 8.324756 3.667312 4.655982 7.096511 45 H 7.994213 6.725750 7.455393 9.302779 11.180640 46 H 5.517938 4.926098 4.358881 5.995213 9.476994 47 H 9.725458 8.521589 8.815290 10.740892 13.282385 48 H 7.835131 7.203245 6.429988 8.063334 11.906456 41 42 43 44 45 41 H 0.000000 42 H 6.217317 0.000000 43 H 10.471573 7.594981 0.000000 44 H 5.780924 4.164694 9.283701 0.000000 45 H 11.649240 9.216769 2.258556 10.095809 0.000000 46 H 8.464613 7.965592 4.788849 7.408754 4.295500 47 H 13.195284 11.108154 4.705747 11.263781 2.454263 48 H 10.506720 10.117405 6.341169 8.951063 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758250 0.0625999 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7315450119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1636 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1636 1442. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000429 -0.000002250 -0.000001619 2 9 0.000000345 -0.000001718 -0.000000451 3 9 -0.000000119 0.000000995 0.000000294 4 8 -0.000000188 0.000001084 0.000000426 5 7 0.000000191 -0.000000833 0.000002055 6 7 0.000000247 -0.000000003 -0.000001121 7 7 -0.000000206 0.000000253 0.000002786 8 7 -0.000000034 -0.000000602 0.000003957 9 7 -0.000000234 0.000001895 -0.000000498 10 6 0.000000117 0.000000128 0.000000050 11 6 0.000000083 -0.000000260 -0.000001105 12 6 0.000000131 -0.000000896 0.000001111 13 6 -0.000000077 0.000000286 0.000000130 14 6 -0.000000016 0.000000723 -0.000002118 15 6 0.000000168 -0.000000952 -0.000001184 16 6 0.000000045 -0.000000704 0.000000181 17 6 -0.000000355 0.000001434 0.000000332 18 6 0.000000120 -0.000000909 -0.000001287 19 6 0.000000218 -0.000000392 0.000000091 20 6 -0.000000316 0.000001688 0.000000495 21 6 0.000000053 -0.000001377 0.000003065 22 6 0.000000555 -0.000002078 -0.000001542 23 6 -0.000000294 0.000000778 -0.000000024 24 6 0.000000084 -0.000000268 -0.000001096 25 6 -0.000000233 0.000000031 0.000004083 26 6 0.000000147 -0.000001005 -0.000001277 27 6 -0.000000176 0.000000911 -0.000000655 28 6 0.000000190 -0.000000450 -0.000000935 29 6 -0.000000447 0.000001484 -0.000000640 30 6 -0.000000160 0.000000815 -0.000000755 31 6 -0.000000127 0.000001418 -0.000000689 32 1 0.000000199 -0.000000965 -0.000001489 33 1 0.000000137 -0.000001111 0.000001089 34 1 0.000000285 -0.000001901 0.000000736 35 1 -0.000000190 0.000001534 -0.000001795 36 1 -0.000000125 0.000001164 -0.000002047 37 1 0.000000021 0.000000531 -0.000002977 38 1 -0.000000275 0.000001112 0.000001396 39 1 -0.000000404 0.000002135 0.000000638 40 1 0.000000169 -0.000001133 -0.000000239 41 1 -0.000000511 0.000002582 0.000000674 42 1 0.000000232 -0.000002285 0.000002797 43 1 0.000000571 -0.000002797 -0.000001665 44 1 -0.000000346 0.000000831 0.000004613 45 1 0.000000429 -0.000001890 -0.000001670 46 1 -0.000000196 0.000001419 -0.000000501 47 1 0.000000269 -0.000000896 -0.000001356 48 1 -0.000000402 0.000002445 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004613 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000056 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= -3.55D-11 DEPred=-5.29D-12 R= 6.71D+00 Trust test= 6.71D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-6.34635208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22563 0.77437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 0.00000 -0.00000 2.55553 R15 2.19669 0.00000 0.00000 -0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 0.00000 2.04211 R40 2.65031 0.00000 -0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 -0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 0.00000 1.96870 A17 1.85559 0.00000 -0.00000 -0.00000 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2.07260 -0.00000 -0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 -0.00000 0.00000 -0.00000 0.00000 2.10114 A75 2.09127 -0.00000 -0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 -0.00000 -0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 -0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 -0.00000 0.00000 -0.00000 0.00000 2.09205 A82 2.09450 -0.00000 -0.00000 0.00000 -0.00000 2.09450 A83 2.09663 0.00000 -0.00000 0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 -0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 -0.00000 -0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13334 0.00000 -0.00000 0.00000 -0.00000 3.13334 D5 -2.80375 -0.00000 0.00000 -0.00000 0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 -0.00000 0.00000 -0.72375 D7 1.39851 0.00000 0.00000 -0.00000 0.00000 1.39851 D8 3.10328 0.00000 0.00000 0.00000 0.00000 3.10329 D9 0.00094 0.00000 -0.00000 0.00000 -0.00000 0.00094 D10 -0.98961 0.00000 0.00000 0.00000 0.00000 -0.98961 D11 1.09527 0.00000 0.00000 0.00000 0.00000 1.09528 D12 -3.12681 0.00000 0.00000 0.00000 0.00000 -3.12681 D13 2.10344 0.00000 0.00001 0.00000 0.00001 2.10344 D14 -2.09486 0.00000 0.00001 0.00000 0.00001 -2.09486 D15 -0.03376 0.00000 0.00001 0.00000 0.00001 -0.03376 D16 -0.00620 -0.00000 0.00000 -0.00000 0.00000 -0.00620 D17 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D18 -3.10327 -0.00000 -0.00000 -0.00000 -0.00000 -3.10328 D19 0.04557 -0.00000 -0.00000 -0.00000 -0.00000 0.04556 D20 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00668 D21 -3.12327 0.00000 0.00000 -0.00000 0.00000 -3.12327 D22 0.00322 0.00000 -0.00000 0.00000 -0.00000 0.00322 D23 -3.13440 0.00000 0.00000 -0.00000 0.00000 -3.13440 D24 0.00464 0.00000 0.00000 -0.00000 0.00000 0.00464 D25 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 -0.00000 0.00000 -0.00000 0.00836 D27 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D30 -0.91556 0.00000 0.00000 -0.00000 0.00000 -0.91556 D31 1.25025 -0.00000 0.00000 -0.00000 0.00000 1.25025 D32 -2.98394 0.00000 0.00000 -0.00000 0.00000 -2.98393 D33 -2.98616 0.00000 0.00000 -0.00000 0.00000 -2.98616 D34 -0.82035 0.00000 0.00000 -0.00000 0.00000 -0.82035 D35 1.22865 0.00000 0.00000 -0.00000 0.00000 1.22865 D36 1.18096 0.00000 0.00000 -0.00000 0.00000 1.18097 D37 -2.93641 0.00000 0.00000 -0.00000 0.00000 -2.93641 D38 -0.88741 0.00000 0.00000 -0.00000 0.00000 -0.88741 D39 1.16969 -0.00000 -0.00000 0.00000 -0.00000 1.16969 D40 -0.91473 0.00000 -0.00000 0.00000 -0.00000 -0.91474 D41 -3.01566 0.00000 -0.00000 0.00000 -0.00000 -3.01566 D42 -3.06226 -0.00000 -0.00000 0.00000 -0.00000 -3.06226 D43 1.13651 0.00000 -0.00000 0.00000 -0.00000 1.13650 D44 -0.96442 0.00000 -0.00000 0.00000 -0.00000 -0.96442 D45 -0.95673 -0.00000 -0.00000 0.00000 -0.00000 -0.95673 D46 -3.04116 -0.00000 -0.00000 0.00000 -0.00000 -3.04116 D47 1.14110 -0.00000 -0.00000 0.00000 -0.00000 1.14110 D48 -3.09023 -0.00000 -0.00000 -0.00000 -0.00000 -3.09023 D49 0.05674 0.00000 0.00000 0.00000 0.00000 0.05674 D50 1.13269 0.00000 -0.00000 -0.00000 -0.00000 1.13268 D51 -2.00353 0.00000 -0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 0.00000 0.00000 0.00000 0.00000 -0.97995 D53 2.16702 0.00000 0.00000 0.00000 0.00000 2.16702 D54 1.12569 0.00000 0.00000 0.00000 0.00000 1.12570 D55 -0.97618 0.00000 0.00000 0.00000 0.00000 -0.97618 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.06771 -0.00000 0.00000 0.00000 0.00000 -1.06771 D58 3.11360 -0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02361 -0.00000 0.00000 0.00000 0.00000 1.02361 D60 -3.11752 0.00000 0.00000 0.00000 0.00000 -3.11752 D61 1.06379 0.00000 0.00000 0.00000 0.00000 1.06379 D62 -1.02620 0.00000 0.00000 0.00000 0.00000 -1.02620 D63 1.92717 0.00000 0.00001 -0.00000 0.00001 1.92718 D64 -1.24113 0.00000 0.00001 -0.00000 0.00001 -1.24112 D65 -2.17872 0.00000 0.00001 -0.00000 0.00001 -2.17871 D66 0.93617 0.00000 0.00001 -0.00000 0.00001 0.93618 D67 -0.11113 0.00000 0.00001 -0.00000 0.00001 -0.11112 D68 3.00376 0.00000 0.00001 -0.00000 0.00001 3.00377 D69 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D70 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D71 3.13621 -0.00000 -0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 -0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D74 0.00735 0.00000 -0.00000 -0.00000 -0.00000 0.00735 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 0.00000 0.00000 -0.00000 0.00000 -3.13881 D78 0.00290 0.00000 0.00000 -0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 -0.00000 -0.00000 0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 -0.00000 0.00000 -0.00000 -0.00817 D85 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D86 -3.13559 0.00000 0.00000 -0.00000 0.00000 -3.13559 D87 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13902 D88 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00169 D89 -3.04740 0.00000 0.00002 0.00000 0.00002 -3.04738 D90 0.09477 0.00000 0.00002 0.00000 0.00002 0.09480 D91 0.09868 0.00000 0.00003 0.00000 0.00003 0.09871 D92 -3.04233 0.00000 0.00003 0.00000 0.00003 -3.04231 D93 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 -0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D100 3.13818 -0.00000 -0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 -0.00000 0.00000 -3.13667 D102 0.01224 0.00000 0.00000 -0.00000 0.00000 0.01224 D103 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00000 0.00000 -3.12993 D105 3.13753 -0.00000 -0.00000 0.00000 -0.00000 3.13753 D106 -0.00207 -0.00000 -0.00000 0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 -0.00000 0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 -0.00000 -0.00000 -0.00000 3.14009 D109 -0.00224 0.00000 -0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 0.00000 -0.00000 -0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 -0.00000 0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 -0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 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=-2.475845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709261 2.571365 2 9 0 -3.564335 -1.101389 1.742718 3 9 0 -7.000653 -1.092419 -1.427752 4 8 0 -0.861640 0.273342 -1.259781 5 7 0 -2.120105 2.033935 0.719876 6 7 0 1.546557 -1.026232 0.237132 7 7 0 -1.816564 2.732721 -0.393777 8 7 0 -3.499034 3.732977 0.722377 9 7 0 8.638079 0.955672 -1.671407 10 6 0 -1.551099 -0.214860 -0.139023 11 6 0 -0.886722 -1.567962 0.262909 12 6 0 -1.421558 0.801590 1.018301 13 6 0 -3.028170 -0.455071 -0.473508 14 6 0 -0.802799 -2.519044 -0.932068 15 6 0 0.476095 -1.389253 0.874509 16 6 0 -3.962145 -0.883089 0.470036 17 6 0 -3.505824 -0.255410 -1.770191 18 6 0 2.646860 -0.972228 1.061826 19 6 0 -5.298108 -1.104230 0.181634 20 6 0 -4.838130 -0.464446 -2.111033 21 6 0 -3.125354 2.640815 1.368311 22 6 0 2.399014 -1.310557 2.369016 23 6 0 -5.713729 -0.885735 -1.123075 24 6 0 3.941209 -0.567678 0.495450 25 6 0 -2.673272 3.739748 -0.348536 26 6 0 5.121317 -0.598880 1.252633 27 6 0 4.005419 -0.137044 -0.837307 28 6 0 6.329457 -0.207861 0.701076 29 6 0 5.208903 0.255616 -1.400071 30 6 0 6.380268 0.223323 -0.632146 31 6 0 7.625037 0.627037 -1.205565 32 1 0 -1.531938 -2.012257 1.027363 33 1 0 -0.362462 1.029548 1.164180 34 1 0 -1.834809 0.404880 1.945667 35 1 0 -0.143711 -2.105441 -1.696717 36 1 0 -1.792607 -2.678739 -1.367357 37 1 0 -0.405880 -3.486451 -0.613715 38 1 0 -1.052408 1.228938 -1.322049 39 1 0 -2.797164 0.066047 -2.525142 40 1 0 -5.986651 -1.434915 0.949960 41 1 0 -5.197079 -0.306503 -3.121716 42 1 0 -3.540239 2.262343 2.292253 43 1 0 3.081812 -1.342826 3.205992 44 1 0 -2.693209 4.502184 -1.115141 45 1 0 5.103089 -0.937953 2.283162 46 1 0 3.093024 -0.114472 -1.422622 47 1 0 7.237083 -0.236605 1.294431 48 1 0 5.248647 0.588912 -2.431703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603967 4.267252 6.291342 0.000000 5 N 5.065622 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328569 8.708100 3.119143 4.800215 7 N 5.924168 4.724374 6.524997 2.776759 1.349319 8 N 7.146087 4.941300 6.337888 4.780572 2.188195 9 N 9.347201 12.836926 15.774156 9.533084 11.073365 10 C 3.855031 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663272 2.955943 6.379400 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417160 2.905838 14 C 3.915616 4.097598 6.379212 2.812166 5.019345 15 C 1.747908 4.142671 7.828810 3.018104 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249028 3.613811 3.609941 2.744413 3.655373 18 C 2.535926 6.249739 9.964284 4.387582 5.646052 19 C 6.528530 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652270 21 C 5.946981 3.786419 6.064070 4.199547 1.341379 22 C 1.711330 5.999794 10.139860 5.129207 5.858986 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627169 11.121978 5.182230 6.599870 25 C 7.065170 5.348265 6.575771 4.016011 2.087414 26 C 4.701655 8.713968 12.424580 6.547425 7.723582 27 C 4.970654 8.055288 11.063226 4.902567 6.682814 28 C 6.075740 9.988519 13.527977 7.469163 8.741916 29 C 6.288125 9.417446 12.283778 6.072190 7.833961 30 C 6.762371 10.309702 13.468972 7.269227 8.795602 31 C 8.187135 11.699653 14.728092 8.494218 10.032670 32 H 2.769453 2.339242 6.064695 3.302164 4.100263 33 H 3.272984 3.889419 7.435484 2.587782 2.072560 34 H 3.395213 2.302454 6.348842 3.352500 2.058586 35 H 4.378021 4.953635 6.936584 2.522884 5.184639 36 H 4.785776 3.911473 5.444612 3.097265 5.164599 37 H 3.825252 4.606206 7.062936 3.842026 5.932258 38 H 5.199038 4.597064 6.386038 0.976439 2.440790 39 H 6.456630 4.490666 4.496179 2.321715 3.855013 40 H 6.931662 2.570471 2.607492 5.836680 5.199619 41 H 8.349398 5.192342 2.596162 4.753846 5.450068 42 H 5.850899 3.408410 6.088294 4.873188 2.131038 43 H 2.446997 6.809606 11.099116 6.173001 6.681559 44 H 8.000516 6.350294 7.067629 4.610712 3.128576 45 H 4.433103 8.685794 12.660778 7.042562 7.965583 46 H 4.898829 7.437325 10.140942 3.976969 6.031804 47 H 6.776344 10.845249 14.520875 8.507253 9.645850 48 H 7.111680 9.897048 12.404843 6.229654 8.143650 6 7 8 9 10 6 N 0.000000 7 N 5.083144 0.000000 8 N 6.952950 2.253224 0.000000 9 N 7.606587 10.681283 12.678847 0.000000 10 C 3.224172 2.970456 4.485742 10.370039 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572235 2.424718 3.605066 10.414153 1.545752 13 C 4.664693 3.411212 4.380822 11.812135 1.533402 14 C 3.019104 5.375734 7.006756 10.087143 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552638 16 C 5.515480 4.292293 4.646097 12.912493 2.575000 17 C 5.490907 3.698249 4.703209 12.204543 2.546233 18 C 1.376119 5.980600 7.747657 6.861637 4.431535 19 C 6.845334 5.212911 5.189185 14.208950 3.864437 20 C 6.825959 4.722363 5.238296 13.557958 3.841314 21 C 6.045952 2.196891 1.322757 12.266130 3.592382 22 C 2.313537 6.461595 7.933197 7.770892 4.805642 23 C 7.387940 5.367774 5.444545 14.479843 4.329657 24 C 2.451807 6.695917 8.596764 5.392259 5.540079 25 C 6.392536 1.322913 1.352326 11.723811 4.116077 26 C 3.740692 7.870478 9.662122 4.830556 6.826808 27 C 2.826850 6.505978 8.586413 4.832318 5.600763 28 C 4.874537 8.729454 10.589140 3.508878 7.925211 29 C 4.211454 7.517038 9.613792 3.510406 6.892693 30 C 5.067721 8.575660 10.571330 2.591161 7.958753 31 C 6.462399 9.707561 11.709346 1.162439 9.276194 32 H 3.327738 4.961398 6.080312 10.932576 2.142769 33 H 2.954657 2.728084 4.164349 9.436936 2.158644 34 H 4.049791 3.300329 3.916926 11.093602 2.193285 35 H 2.785942 5.282415 7.155231 9.300048 2.825146 36 H 4.056498 5.498394 6.956219 11.049914 2.763662 37 H 3.254018 6.380949 7.966987 10.131356 3.498595 38 H 3.777758 1.925354 4.054118 9.700632 1.932045 39 H 5.262237 3.551823 4.948270 11.501525 2.706502 40 H 7.577886 6.046855 5.739960 15.048894 4.727424 41 H 7.568123 5.301549 5.829048 13.968109 4.711478 42 H 6.396385 3.225999 2.151504 12.873594 4.000539 43 H 3.357286 7.318641 8.674080 7.742365 5.824542 44 H 7.097016 2.102349 2.148838 11.886348 4.950528 45 H 4.104017 8.277768 9.912122 5.632104 7.118150 46 H 2.444923 5.767936 7.928374 5.652853 4.819292 47 H 5.841531 9.676542 11.460761 3.490059 8.904347 48 H 4.841161 7.659390 9.816073 3.492967 7.220732 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824095 4.485284 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438508 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842503 5.822605 20 C 4.739935 4.802972 2.440806 4.679234 6.165202 21 C 4.893586 2.531437 3.603644 6.108203 5.427312 22 C 3.911266 4.569723 6.185962 4.754914 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935946 5.559455 7.037315 5.324589 3.581297 25 C 5.633597 3.473874 4.211659 6.558327 6.141742 26 C 6.165646 6.695180 8.331529 6.599628 4.727129 27 C 5.214503 5.811747 7.050168 5.366737 4.117581 28 C 7.356296 7.822906 9.434296 7.673187 5.973910 29 C 6.576289 7.078815 8.319433 6.637644 5.502615 30 C 7.537835 7.995427 9.434198 7.694607 6.303147 31 C 8.912041 9.317561 10.733019 9.000058 7.713592 32 H 1.094573 2.816026 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115537 35 H 2.163581 4.177924 3.541195 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743809 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620470 6.463347 41 H 5.623713 5.711581 3.426257 5.385126 7.023322 42 H 5.082384 2.871508 3.911009 6.383689 5.610266 43 H 4.945876 5.446546 7.187400 5.796312 3.496817 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352650 6.870000 8.599406 6.907754 4.857679 46 H 4.559827 5.213322 6.203695 4.604350 3.708125 47 H 8.296551 8.725031 10.418673 8.649077 6.871382 48 H 7.039587 7.512615 8.569138 6.966225 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810996 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731624 4.287548 6.816631 4.489368 4.968106 22 C 6.652307 7.287899 1.372822 8.004554 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909686 7.790310 1.469619 9.260202 9.158669 25 C 4.868457 4.321520 7.245388 5.534886 5.046608 26 C 9.121540 9.147841 2.509727 10.486506 10.512988 27 C 8.108502 7.569878 2.479904 9.409001 8.940802 28 C 10.316316 10.141113 3.778348 11.673626 11.519062 29 C 9.428789 8.737539 3.759335 10.712061 10.097863 30 C 10.459658 9.962888 4.270505 11.781727 11.336340 31 C 11.804698 11.180053 5.699207 13.112181 12.543594 32 H 2.737067 3.848252 4.306414 3.965325 4.814162 33 H 4.134940 4.488026 3.615744 5.466169 5.743748 34 H 2.891697 4.127453 4.771055 4.169372 5.121765 35 H 4.557345 3.838204 4.084241 5.576597 4.990200 36 H 3.362627 2.994980 5.340597 4.143307 3.838146 37 H 4.538615 4.624577 4.295112 5.499222 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646624 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659539 4.779510 7.089189 4.344954 5.339366 43 H 7.570611 8.327174 2.219003 8.912167 9.579551 44 H 5.755358 4.870743 7.951397 6.316565 5.500900 45 H 9.244939 9.539859 2.743336 10.612679 10.879384 46 H 7.344952 6.609497 2.665950 8.600253 7.968663 47 H 11.248123 11.171495 4.654609 12.614361 12.548302 48 H 9.768600 8.819934 4.627223 10.996831 10.146697 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034208 8.842611 0.000000 24 C 7.809777 2.537811 9.794826 0.000000 25 C 2.087964 7.656288 5.589220 7.938362 0.000000 26 C 8.860958 3.027165 11.096148 1.402481 9.063280 27 C 7.964243 3.773352 9.752130 1.402074 7.737785 28 C 9.897151 4.409801 12.199400 2.423938 9.886072 29 C 9.100162 4.955239 10.985595 2.424430 8.681796 30 C 10.010141 5.216334 12.154661 2.801100 9.716597 31 C 11.236149 6.621422 13.424529 4.229821 10.792527 32 H 4.930142 4.212457 4.835371 5.685515 6.023396 33 H 3.204905 3.814901 6.126655 4.638956 3.869540 34 H 2.645420 4.587723 5.111642 6.034185 4.133730 35 H 6.388391 4.860810 5.730781 4.884351 6.510185 36 H 6.128437 5.779454 4.318534 6.387744 6.558242 37 H 6.990519 4.636662 5.932658 5.352258 7.578215 38 H 3.678116 5.655555 5.122436 5.609576 3.143103 39 H 4.679328 7.269669 3.373134 7.411562 4.271889 40 H 4.997361 8.505795 2.161842 9.976025 6.280263 41 H 5.756654 9.426393 2.144062 9.831602 5.516545 42 H 1.081221 6.931539 5.128247 8.198145 3.147717 43 H 7.601011 1.080640 9.813833 2.947279 8.460982 44 H 3.133524 8.476912 6.176833 8.503705 1.081383 45 H 9.019523 2.730975 11.340579 2.164020 9.448731 46 H 7.351811 4.035937 8.845534 2.145650 7.018464 47 H 10.754770 5.070998 13.190498 3.407457 10.803974 48 H 9.422011 5.897058 11.138257 3.408126 8.776340 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136427 8.072412 7.514960 8.387776 33 H 5.721139 4.944216 6.821101 6.181785 7.024329 34 H 7.062260 6.492064 8.281286 7.799367 8.611944 35 H 6.220041 4.672093 7.159059 5.857736 7.008477 36 H 7.680657 6.352816 8.737938 7.591617 8.703929 37 H 6.509318 5.543292 7.605432 6.793174 7.733988 38 H 6.934319 5.261415 7.787769 6.336991 7.532058 39 H 8.798639 7.011788 9.683941 8.086954 9.371949 40 H 11.143496 10.233291 12.379584 11.563778 12.577499 41 H 11.211141 9.483312 12.144319 10.562409 11.853844 42 H 9.180956 8.513998 10.297798 9.706065 10.541640 43 H 2.920384 4.319170 4.255578 5.319337 5.297540 44 H 9.627774 8.152990 10.338843 8.975405 10.043402 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341334 3.261743 0.000000 34 H 9.973380 2.603376 1.780094 0.000000 35 H 8.249917 3.058834 4.249793 4.735872 0.000000 36 H 9.982302 2.499366 4.712259 4.526214 1.776515 37 H 9.042495 2.476770 4.853560 4.871831 1.774490 38 H 8.699075 4.031753 2.587879 3.459652 3.476232 39 H 10.520374 4.305860 4.524069 4.585745 3.527387 40 H 13.934704 4.492636 6.144181 4.649093 6.449375 41 H 12.998069 5.792901 6.597534 6.122850 5.550074 42 H 11.814074 4.889318 3.590348 2.545345 6.820984 43 H 6.631975 5.145994 4.654050 5.368060 5.917951 44 H 11.022302 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837744 5.915693 7.074711 6.688152 46 H 4.597401 5.567251 4.465503 5.991547 3.809926 47 H 2.673269 8.950977 7.705400 9.117831 8.180198 48 H 2.674341 8.044100 6.679003 8.328900 6.072666 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143795 4.689566 2.417420 0.000000 40 H 4.950460 6.148079 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392281 7.163623 4.507817 5.346323 4.632105 43 H 6.816168 5.599044 6.648978 8.330257 9.345329 44 H 7.241571 8.324758 3.667312 4.655987 7.096516 45 H 7.994201 6.725733 7.455408 9.302784 11.180640 46 H 5.517962 4.926144 4.358838 5.995202 9.476983 47 H 9.725453 8.521585 8.815296 10.740896 13.282384 48 H 7.835153 7.203287 6.429950 8.063324 11.906445 41 42 43 44 45 41 H 0.000000 42 H 6.217326 0.000000 43 H 10.471575 7.594980 0.000000 44 H 5.780932 4.164694 9.283706 0.000000 45 H 11.649244 9.216783 2.258560 10.095832 0.000000 46 H 8.464608 7.965533 4.788846 7.408681 4.295500 47 H 13.195288 11.108153 4.705748 11.263785 2.454263 48 H 10.506715 10.117344 6.341166 8.950983 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318132811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000494 -0.000002313 -0.000001604 2 9 0.000000333 -0.000001747 -0.000000325 3 9 -0.000000208 0.000000979 0.000000242 4 8 -0.000000212 0.000001081 0.000000464 5 7 -0.000000053 -0.000000771 0.000002384 6 7 0.000000092 -0.000000158 -0.000001119 7 7 -0.000000120 0.000000249 0.000002821 8 7 -0.000000020 -0.000000875 0.000004075 9 7 -0.000000327 0.000001854 -0.000000475 10 6 -0.000000037 0.000000023 0.000000152 11 6 0.000000087 -0.000000282 -0.000001188 12 6 0.000000142 -0.000001002 0.000001029 13 6 -0.000000089 0.000000280 0.000000170 14 6 -0.000000048 0.000000782 -0.000002071 15 6 0.000000206 -0.000000798 -0.000001238 16 6 0.000000096 -0.000000600 -0.000000125 17 6 -0.000000252 0.000001437 0.000000478 18 6 0.000000183 -0.000000880 -0.000001255 19 6 0.000000117 -0.000000401 -0.000000022 20 6 -0.000000346 0.000001691 0.000000452 21 6 0.000000149 -0.000001387 0.000002952 22 6 0.000000447 -0.000002064 -0.000001474 23 6 -0.000000131 0.000000760 0.000000237 24 6 0.000000127 -0.000000297 -0.000001077 25 6 -0.000000271 0.000000256 0.000003897 26 6 0.000000249 -0.000000933 -0.000001307 27 6 -0.000000139 0.000000911 -0.000000718 28 6 0.000000116 -0.000000390 -0.000001139 29 6 -0.000000238 0.000001465 -0.000000556 30 6 -0.000000134 0.000000812 -0.000000758 31 6 -0.000000198 0.000001402 -0.000000628 32 1 0.000000264 -0.000001007 -0.000001496 33 1 0.000000154 -0.000001082 0.000001076 34 1 0.000000310 -0.000001855 0.000000739 35 1 -0.000000191 0.000001515 -0.000001805 36 1 -0.000000108 0.000001148 -0.000002048 37 1 0.000000042 0.000000523 -0.000003010 38 1 -0.000000271 0.000001143 0.000001368 39 1 -0.000000420 0.000002155 0.000000597 40 1 0.000000215 -0.000001130 -0.000000237 41 1 -0.000000507 0.000002595 0.000000653 42 1 0.000000297 -0.000002229 0.000002678 43 1 0.000000588 -0.000002790 -0.000001645 44 1 -0.000000365 0.000000878 0.000004598 45 1 0.000000413 -0.000001863 -0.000001614 46 1 -0.000000232 0.000001393 -0.000000537 47 1 0.000000224 -0.000000877 -0.000001332 48 1 -0.000000424 0.000002398 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004598 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000015 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= -5.96D-11 DEPred=-2.48D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.32421251D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82062 0.17938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 0.00000 -0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 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 2.04211 0.00000 -0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 -0.00000 0.00000 0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 -0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 -0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 -0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 -0.00000 0.00000 1.79091 A9 1.87364 0.00000 -0.00000 0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 0.00000 1.90768 A14 1.92523 0.00000 -0.00000 0.00000 -0.00000 1.92523 A15 1.94056 0.00000 -0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 0.00000 -0.00000 1.90242 A20 1.87368 0.00000 -0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 -0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 -0.00000 0.00000 -0.00000 -0.00000 1.94539 A26 1.90676 0.00000 -0.00000 0.00000 -0.00000 1.90676 A27 2.14776 0.00000 -0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 0.00000 -0.00000 0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 0.00000 0.00000 -0.00000 0.00000 1.92059 A33 1.90007 -0.00000 -0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 0.00000 -0.00000 0.00000 -0.00000 1.89684 A35 1.89180 0.00000 -0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 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1.92752 A55 2.14395 -0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 0.00000 1.92226 A58 2.10757 0.00000 -0.00000 0.00000 -0.00000 2.10757 A59 2.25335 0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 -0.00000 0.00000 2.06919 A61 2.08537 0.00000 -0.00000 0.00000 -0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 0.00000 2.12863 A63 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 -0.00000 0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 -0.00000 0.00000 -0.00000 2.00282 A67 2.12281 0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 0.00000 -0.00000 0.00000 0.00000 2.15755 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 -0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 0.00000 -0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 -0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.679306D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709261 2.571364 2 9 0 -3.564335 -1.101390 1.742717 3 9 0 -7.000653 -1.092419 -1.427752 4 8 0 -0.861641 0.273343 -1.259781 5 7 0 -2.120105 2.033934 0.719877 6 7 0 1.546557 -1.026232 0.237132 7 7 0 -1.816564 2.732722 -0.393775 8 7 0 -3.499035 3.732976 0.722380 9 7 0 8.638080 0.955670 -1.671408 10 6 0 -1.551099 -0.214860 -0.139023 11 6 0 -0.886722 -1.567962 0.262908 12 6 0 -1.421558 0.801590 1.018301 13 6 0 -3.028170 -0.455070 -0.473509 14 6 0 -0.802799 -2.519042 -0.932070 15 6 0 0.476095 -1.389253 0.874508 16 6 0 -3.962145 -0.883090 0.470035 17 6 0 -3.505824 -0.255409 -1.770191 18 6 0 2.646860 -0.972227 1.061826 19 6 0 -5.298108 -1.104231 0.181634 20 6 0 -4.838131 -0.464444 -2.111033 21 6 0 -3.125354 2.640814 1.368313 22 6 0 2.399013 -1.310557 2.369016 23 6 0 -5.713729 -0.885734 -1.123076 24 6 0 3.941209 -0.567678 0.495450 25 6 0 -2.673273 3.739748 -0.348533 26 6 0 5.121316 -0.598874 1.252635 27 6 0 4.005421 -0.137051 -0.837310 28 6 0 6.329456 -0.207855 0.701078 29 6 0 5.208905 0.255608 -1.400074 30 6 0 6.380269 0.223321 -0.632146 31 6 0 7.625038 0.627036 -1.205566 32 1 0 -1.531938 -2.012258 1.027361 33 1 0 -0.362463 1.029547 1.164181 34 1 0 -1.834809 0.404879 1.945667 35 1 0 -0.143711 -2.105440 -1.696719 36 1 0 -1.792606 -2.678737 -1.367359 37 1 0 -0.405880 -3.486450 -0.613718 38 1 0 -1.052408 1.228939 -1.322048 39 1 0 -2.797165 0.066049 -2.525141 40 1 0 -5.986650 -1.434917 0.949959 41 1 0 -5.197079 -0.306501 -3.121716 42 1 0 -3.540240 2.262341 2.292255 43 1 0 3.081812 -1.342827 3.205992 44 1 0 -2.693210 4.502185 -1.115137 45 1 0 5.103087 -0.937940 2.283166 46 1 0 3.093026 -0.114484 -1.422626 47 1 0 7.237081 -0.236593 1.294435 48 1 0 5.248650 0.588899 -2.431707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603967 4.267252 6.291342 0.000000 5 N 5.065621 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328569 8.708100 3.119144 4.800216 7 N 5.924167 4.724375 6.524997 2.776759 1.349319 8 N 7.146086 4.941300 6.337888 4.780572 2.188195 9 N 9.347201 12.836926 15.774156 9.533085 11.073367 10 C 3.855030 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663272 2.955943 6.379400 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417160 2.905838 14 C 3.915616 4.097598 6.379212 2.812166 5.019345 15 C 1.747908 4.142671 7.828810 3.018104 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249028 3.613811 3.609941 2.744413 3.655373 18 C 2.535927 6.249739 9.964284 4.387583 5.646052 19 C 6.528529 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652270 21 C 5.946980 3.786419 6.064070 4.199547 1.341379 22 C 1.711330 5.999793 10.139860 5.129207 5.858985 23 C 7.487970 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627169 11.121978 5.182231 6.599870 25 C 7.065169 5.348265 6.575771 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547424 7.723580 27 C 4.970654 8.055289 11.063227 4.902570 6.682819 28 C 6.075740 9.988519 13.527977 7.469162 8.741914 29 C 6.288125 9.417447 12.283779 6.072192 7.833966 30 C 6.762372 10.309703 13.468972 7.269228 8.795603 31 C 8.187135 11.699653 14.728093 8.494219 10.032672 32 H 2.769453 2.339242 6.064695 3.302164 4.100263 33 H 3.272983 3.889419 7.435484 2.587782 2.072560 34 H 3.395212 2.302454 6.348842 3.352500 2.058586 35 H 4.378021 4.953635 6.936585 2.522884 5.184639 36 H 4.785776 3.911473 5.444612 3.097265 5.164599 37 H 3.825253 4.606206 7.062936 3.842026 5.932258 38 H 5.199038 4.597064 6.386038 0.976439 2.440790 39 H 6.456630 4.490666 4.496179 2.321715 3.855013 40 H 6.931661 2.570471 2.607492 5.836680 5.199619 41 H 8.349397 5.192342 2.596162 4.753846 5.450068 42 H 5.850898 3.408410 6.088294 4.873188 2.131038 43 H 2.446997 6.809605 11.099116 6.173001 6.681558 44 H 8.000515 6.350295 7.067629 4.610712 3.128576 45 H 4.433103 8.685792 12.660777 7.042560 7.965577 46 H 4.898829 7.437327 10.140944 3.976974 6.031813 47 H 6.776344 10.845248 14.520875 8.507253 9.645846 48 H 7.111680 9.897050 12.404845 6.229658 8.143658 6 7 8 9 10 6 N 0.000000 7 N 5.083145 0.000000 8 N 6.952951 2.253224 0.000000 9 N 7.606587 10.681285 12.678850 0.000000 10 C 3.224172 2.970456 4.485742 10.370039 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572236 2.424718 3.605066 10.414154 1.545752 13 C 4.664693 3.411212 4.380821 11.812136 1.533402 14 C 3.019104 5.375734 7.006756 10.087142 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552638 16 C 5.515480 4.292293 4.646097 12.912493 2.575000 17 C 5.490907 3.698249 4.703209 12.204544 2.546233 18 C 1.376119 5.980601 7.747657 6.861637 4.431535 19 C 6.845334 5.212911 5.189185 14.208951 3.864437 20 C 6.825959 4.722363 5.238296 13.557959 3.841314 21 C 6.045953 2.196891 1.322757 12.266132 3.592382 22 C 2.313537 6.461595 7.933197 7.770892 4.805642 23 C 7.387940 5.367774 5.444544 14.479844 4.329657 24 C 2.451807 6.695918 8.596765 5.392259 5.540080 25 C 6.392537 1.322913 1.352326 11.723814 4.116077 26 C 3.740693 7.870475 9.662119 4.830556 6.826807 27 C 2.826850 6.505984 8.586419 4.832318 5.600765 28 C 4.874537 8.729452 10.589138 3.508879 7.925210 29 C 4.211454 7.517044 9.613798 3.510407 6.892695 30 C 5.067721 8.575662 10.571332 2.591161 7.958754 31 C 6.462399 9.707563 11.709349 1.162439 9.276195 32 H 3.327738 4.961398 6.080312 10.932576 2.142769 33 H 2.954658 2.728084 4.164349 9.436938 2.158644 34 H 4.049791 3.300329 3.916926 11.093603 2.193285 35 H 2.785942 5.282415 7.155231 9.300048 2.825146 36 H 4.056498 5.498394 6.956219 11.049913 2.763662 37 H 3.254017 6.380949 7.966987 10.131355 3.498595 38 H 3.777758 1.925354 4.054118 9.700634 1.932045 39 H 5.262238 3.551823 4.948269 11.501527 2.706502 40 H 7.577886 6.046855 5.739960 15.048894 4.727424 41 H 7.568124 5.301548 5.829048 13.968110 4.711478 42 H 6.396385 3.225999 2.151504 12.873596 4.000539 43 H 3.357286 7.318641 8.674079 7.742366 5.824542 44 H 7.097017 2.102349 2.148838 11.886352 4.950528 45 H 4.104017 8.277762 9.912115 5.632104 7.118148 46 H 2.444923 5.767946 7.928385 5.652853 4.819296 47 H 5.841531 9.676538 11.460756 3.490059 8.904346 48 H 4.841161 7.659399 9.816083 3.492967 7.220735 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824095 4.485284 17 C 3.565948 3.638282 1.396210 3.623925 4.912811 18 C 3.671426 4.438508 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842503 5.822605 20 C 4.739935 4.802972 2.440806 4.679234 6.165203 21 C 4.893586 2.531437 3.603644 6.108203 5.427312 22 C 3.911266 4.569722 6.185962 4.754914 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935946 5.559456 7.037315 5.324589 3.581297 25 C 5.633597 3.473874 4.211659 6.558327 6.141742 26 C 6.165647 6.695178 8.331528 6.599630 4.727129 27 C 5.214503 5.811750 7.050169 5.366734 4.117580 28 C 7.356297 7.822904 9.434295 7.673188 5.973911 29 C 6.576289 7.078819 8.319434 6.637642 5.502615 30 C 7.537835 7.995428 9.434198 7.694606 6.303147 31 C 8.912041 9.317562 10.733019 9.000058 7.713593 32 H 1.094573 2.816026 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115537 35 H 2.163581 4.177924 3.541195 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743809 39 H 3.754065 3.871601 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620470 6.463347 41 H 5.623713 5.711581 3.426257 5.385127 7.023323 42 H 5.082384 2.871508 3.911008 6.383689 5.610266 43 H 4.945876 5.446545 7.187400 5.796312 3.496817 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352651 6.869996 8.599404 6.907757 4.857680 46 H 4.559826 5.213329 6.203698 4.604346 3.708125 47 H 8.296551 8.725028 10.418672 8.649079 6.871382 48 H 7.039587 7.512621 8.569140 6.966221 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810996 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731624 4.287548 6.816631 4.489368 4.968106 22 C 6.652307 7.287899 1.372822 8.004554 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909686 7.790311 1.469619 9.260202 9.158669 25 C 4.868457 4.321520 7.245388 5.534886 5.046608 26 C 9.121540 9.147840 2.509727 10.486506 10.512988 27 C 8.108503 7.569879 2.479904 9.409002 8.940803 28 C 10.316315 10.141113 3.778348 11.673626 11.519062 29 C 9.428790 8.737541 3.759335 10.712062 10.097864 30 C 10.459659 9.962889 4.270505 11.781727 11.336340 31 C 11.804699 11.180054 5.699207 13.112181 12.543595 32 H 2.737067 3.848252 4.306414 3.965325 4.814162 33 H 4.134940 4.488026 3.615744 5.466169 5.743748 34 H 2.891697 4.127453 4.771055 4.169372 5.121765 35 H 4.557345 3.838205 4.084241 5.576597 4.990200 36 H 3.362628 2.994981 5.340597 4.143307 3.838146 37 H 4.538615 4.624577 4.295112 5.499223 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646624 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659539 4.779510 7.089189 4.344954 5.339365 43 H 7.570610 8.327173 2.219003 8.912167 9.579551 44 H 5.755358 4.870743 7.951397 6.316565 5.500899 45 H 9.244938 9.539858 2.743337 10.612678 10.879384 46 H 7.344955 6.609500 2.665950 8.600255 7.968666 47 H 11.248122 11.171495 4.654609 12.614360 12.548301 48 H 9.768602 8.819936 4.627223 10.996833 10.146699 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034207 8.842611 0.000000 24 C 7.809778 2.537811 9.794826 0.000000 25 C 2.087964 7.656288 5.589220 7.938363 0.000000 26 C 8.860955 3.027165 11.096147 1.402481 9.063277 27 C 7.964248 3.773352 9.752131 1.402074 7.737792 28 C 9.897148 4.409801 12.199400 2.423938 9.886070 29 C 9.100167 4.955239 10.985596 2.424430 8.681803 30 C 10.010143 5.216335 12.154662 2.801100 9.716600 31 C 11.236151 6.621422 13.424530 4.229822 10.792530 32 H 4.930142 4.212457 4.835371 5.685515 6.023396 33 H 3.204905 3.814900 6.126655 4.638957 3.869540 34 H 2.645420 4.587723 5.111642 6.034185 4.133730 35 H 6.388391 4.860811 5.730781 4.884351 6.510185 36 H 6.128437 5.779454 4.318535 6.387744 6.558242 37 H 6.990518 4.636662 5.932658 5.352258 7.578215 38 H 3.678116 5.655555 5.122436 5.609576 3.143103 39 H 4.679328 7.269669 3.373134 7.411563 4.271889 40 H 4.997361 8.505795 2.161842 9.976025 6.280263 41 H 5.756654 9.426393 2.144062 9.831603 5.516545 42 H 1.081221 6.931538 5.128247 8.198146 3.147717 43 H 7.601011 1.080640 9.813832 2.947279 8.460982 44 H 3.133524 8.476911 6.176833 8.503706 1.081383 45 H 9.019516 2.730975 11.340578 2.164020 9.448724 46 H 7.351821 4.035938 8.845536 2.145650 7.018475 47 H 10.754766 5.070998 13.190498 3.407457 10.803969 48 H 9.422019 5.897059 11.138259 3.408126 8.776350 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136427 8.072412 7.514959 8.387776 33 H 5.721136 4.944221 6.821100 6.181789 7.024330 34 H 7.062258 6.492067 8.281284 7.799370 8.611944 35 H 6.220043 4.672091 7.159060 5.857733 7.008477 36 H 7.680659 6.352814 8.737939 7.591614 8.703928 37 H 6.509321 5.543288 7.605433 6.793170 7.733987 38 H 6.934318 5.261419 7.787768 6.336995 7.532059 39 H 8.798639 7.011789 9.683941 8.086956 9.371950 40 H 11.143495 10.233292 12.379584 11.563779 12.577499 41 H 11.211142 9.483313 12.144319 10.562411 11.853845 42 H 9.180953 8.514003 10.297796 9.706070 10.541641 43 H 2.920384 4.319171 4.255577 5.319338 5.297540 44 H 9.627770 8.152996 10.338840 8.975412 10.043404 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341336 3.261743 0.000000 34 H 9.973381 2.603376 1.780094 0.000000 35 H 8.249916 3.058834 4.249793 4.735872 0.000000 36 H 9.982301 2.499366 4.712259 4.526214 1.776515 37 H 9.042494 2.476770 4.853560 4.871831 1.774490 38 H 8.699077 4.031753 2.587879 3.459652 3.476232 39 H 10.520375 4.305860 4.524069 4.585745 3.527388 40 H 13.934705 4.492636 6.144181 4.649093 6.449376 41 H 12.998070 5.792901 6.597534 6.122849 5.550075 42 H 11.814076 4.889318 3.590348 2.545345 6.820984 43 H 6.631975 5.145994 4.654049 5.368059 5.917951 44 H 11.022305 6.955344 4.763075 5.185874 7.106256 45 H 4.580463 6.837745 5.915688 7.074706 6.688155 46 H 4.597401 5.567250 4.465511 5.991553 3.809921 47 H 2.673270 8.950978 7.705397 9.117828 8.180200 48 H 2.674341 8.044099 6.679009 8.328905 6.072662 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143796 4.689567 2.417420 0.000000 40 H 4.950461 6.148079 6.050197 4.949954 0.000000 41 H 4.505076 6.273574 4.772282 2.500857 4.298288 42 H 6.392281 7.163623 4.507817 5.346322 4.632105 43 H 6.816168 5.599044 6.648977 8.330257 9.345329 44 H 7.241571 8.324758 3.667312 4.655987 7.096516 45 H 7.994204 6.725738 7.455405 9.302784 11.180639 46 H 5.517957 4.926137 4.358845 5.995205 9.476984 47 H 9.725455 8.521588 8.815294 10.740896 13.282384 48 H 7.835150 7.203281 6.429955 8.063326 11.906446 41 42 43 44 45 41 H 0.000000 42 H 6.217326 0.000000 43 H 10.471575 7.594980 0.000000 44 H 5.780931 4.164694 9.283706 0.000000 45 H 11.649244 9.216777 2.258559 10.095825 0.000000 46 H 8.464610 7.965542 4.788847 7.408692 4.295500 47 H 13.195288 11.108148 4.705748 11.263780 2.454263 48 H 10.506717 10.117351 6.341167 8.950994 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317811429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2436 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1633 1437. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000504 -0.000002310 -0.000001594 2 9 0.000000334 -0.000001743 -0.000000310 3 9 -0.000000236 0.000000977 0.000000231 4 8 -0.000000201 0.000001058 0.000000464 5 7 -0.000000211 -0.000000755 0.000002564 6 7 0.000000077 -0.000000157 -0.000001133 7 7 -0.000000023 0.000000198 0.000002728 8 7 0.000000032 -0.000000999 0.000004159 9 7 -0.000000372 0.000001844 -0.000000453 10 6 -0.000000088 0.000000005 0.000000158 11 6 0.000000071 -0.000000283 -0.000001199 12 6 0.000000161 -0.000001020 0.000001015 13 6 -0.000000121 0.000000266 0.000000197 14 6 -0.000000053 0.000000791 -0.000002071 15 6 0.000000223 -0.000000797 -0.000001243 16 6 0.000000091 -0.000000576 -0.000000231 17 6 -0.000000198 0.000001427 0.000000547 18 6 0.000000167 -0.000000879 -0.000001268 19 6 0.000000150 -0.000000393 -0.000000013 20 6 -0.000000358 0.000001692 0.000000427 21 6 0.000000170 -0.000001349 0.000002896 22 6 0.000000437 -0.000002080 -0.000001447 23 6 -0.000000110 0.000000749 0.000000303 24 6 0.000000160 -0.000000298 -0.000001054 25 6 -0.000000356 0.000000365 0.000003894 26 6 0.000000246 -0.000000957 -0.000001310 27 6 -0.000000166 0.000000926 -0.000000715 28 6 0.000000100 -0.000000436 -0.000001074 29 6 -0.000000294 0.000001497 -0.000000596 30 6 -0.000000186 0.000000795 -0.000000720 31 6 -0.000000030 0.000001457 -0.000000709 32 1 0.000000275 -0.000001006 -0.000001498 33 1 0.000000165 -0.000001077 0.000001078 34 1 0.000000319 -0.000001838 0.000000722 35 1 -0.000000193 0.000001510 -0.000001802 36 1 -0.000000099 0.000001148 -0.000002045 37 1 0.000000044 0.000000521 -0.000003010 38 1 -0.000000275 0.000001165 0.000001358 39 1 -0.000000422 0.000002155 0.000000582 40 1 0.000000215 -0.000001124 -0.000000248 41 1 -0.000000513 0.000002594 0.000000636 42 1 0.000000332 -0.000002207 0.000002615 43 1 0.000000590 -0.000002791 -0.000001645 44 1 -0.000000355 0.000000876 0.000004582 45 1 0.000000417 -0.000001887 -0.000001631 46 1 -0.000000242 0.000001415 -0.000000533 47 1 0.000000243 -0.000000898 -0.000001342 48 1 -0.000000420 0.000002429 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004582 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000038 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 Trust test= 0.00D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.29548643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63845 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 -0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 -0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 -0.00000 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2.25335 0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 -0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12280 0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00001 0.00001 -3.12992 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14008 D109 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 0.00000 0.00000 -0.00001 -0.00001 3.13215 D112 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.019967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709282 2.571368 2 9 0 -3.564332 -1.101365 1.742728 3 9 0 -7.000660 -1.092420 -1.427730 4 8 0 -0.861640 0.273314 -1.259797 5 7 0 -2.120086 2.033937 0.719847 6 7 0 1.546550 -1.026234 0.237138 7 7 0 -1.816547 2.732708 -0.393816 8 7 0 -3.498994 3.732997 0.722344 9 7 0 8.638060 0.955731 -1.671387 10 6 0 -1.551097 -0.214871 -0.139030 11 6 0 -0.886727 -1.567971 0.262918 12 6 0 -1.421547 0.801592 1.018282 13 6 0 -3.028171 -0.455078 -0.473508 14 6 0 -0.802809 -2.519068 -0.932048 15 6 0 0.476091 -1.389262 0.874515 16 6 0 -3.962145 -0.883080 0.470044 17 6 0 -3.505828 -0.255433 -1.770192 18 6 0 2.646856 -0.972237 1.061829 19 6 0 -5.298110 -1.104218 0.181650 20 6 0 -4.838137 -0.464466 -2.111027 21 6 0 -3.125320 2.640837 1.368286 22 6 0 2.399014 -1.310576 2.369018 23 6 0 -5.713734 -0.885738 -1.123061 24 6 0 3.941202 -0.567677 0.495455 25 6 0 -2.673243 3.739746 -0.348578 26 6 0 5.121324 -0.598958 1.252613 27 6 0 4.005394 -0.136952 -0.837274 28 6 0 6.329461 -0.207923 0.701060 29 6 0 5.208875 0.255723 -1.400034 30 6 0 6.380254 0.223353 -0.632133 31 6 0 7.625020 0.627083 -1.205549 32 1 0 -1.531946 -2.012253 1.027376 33 1 0 -0.362449 1.029543 1.164157 34 1 0 -1.834798 0.404893 1.945653 35 1 0 -0.143715 -2.105480 -1.696700 36 1 0 -1.792617 -2.678759 -1.367339 37 1 0 -0.405901 -3.486475 -0.613682 38 1 0 -1.052403 1.228910 -1.322076 39 1 0 -2.797168 0.066011 -2.525148 40 1 0 -5.986652 -1.434890 0.949981 41 1 0 -5.197087 -0.306535 -3.121711 42 1 0 -3.540201 2.262380 2.292236 43 1 0 3.081814 -1.342845 3.205992 44 1 0 -2.693178 4.502173 -1.115191 45 1 0 5.103109 -0.938109 2.283116 46 1 0 3.092988 -0.114323 -1.422570 47 1 0 7.237099 -0.236728 1.294394 48 1 0 5.248605 0.589090 -2.431644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603980 4.267252 6.291343 0.000000 5 N 5.065641 3.600313 6.181116 2.932997 0.000000 6 N 2.560130 5.328561 8.708097 3.119137 4.800195 7 N 5.924188 4.724372 6.524998 2.776759 1.349319 8 N 7.146104 4.941306 6.337912 4.780578 2.188195 9 N 9.347199 12.836908 15.774151 9.533069 11.073312 10 C 3.855041 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361180 2.389481 3.834541 12 C 3.663290 2.955942 6.379401 2.404624 1.447652 13 C 5.009705 2.369991 4.134902 2.417160 2.905841 14 C 3.915606 4.097599 6.379214 2.812166 5.019346 15 C 1.747907 4.142668 7.828809 3.018107 4.299111 16 C 5.222584 1.351158 3.588585 3.733996 3.458985 17 C 6.249033 3.613811 3.609941 2.744414 3.655378 18 C 2.535926 6.249732 9.964281 4.387583 5.646040 19 C 6.528530 2.333015 2.342845 4.863911 4.498612 20 C 7.393884 4.108485 2.353237 4.132970 4.652275 21 C 5.946997 3.786425 6.064088 4.199551 1.341379 22 C 1.711330 5.999791 10.139859 5.129217 5.858993 23 C 7.487972 3.588757 1.338550 4.990483 4.983485 24 C 3.976784 7.627159 11.121975 5.182225 6.599845 25 C 7.065189 5.348266 6.575784 4.016015 2.087413 26 C 4.701654 8.713968 12.424581 6.547435 7.723599 27 C 4.970652 8.055263 11.063217 4.902536 6.682731 28 C 6.075739 9.988516 13.527978 7.469168 8.741918 29 C 6.288123 9.417420 12.283769 6.072159 7.833876 30 C 6.762370 10.309686 13.468967 7.269215 8.795558 31 C 8.187134 11.699636 14.728088 8.494203 10.032621 32 H 2.769452 2.339239 6.064690 3.302164 4.100261 33 H 3.273004 3.889417 7.435486 2.587784 2.072561 34 H 3.395229 2.302450 6.348841 3.352500 2.058586 35 H 4.378009 4.953638 6.936593 2.522888 5.184643 36 H 4.785768 3.911478 5.444615 3.097259 5.164599 37 H 3.825235 4.606203 7.062933 3.842027 5.932258 38 H 5.199055 4.597063 6.386038 0.976439 2.440792 39 H 6.456636 4.490666 4.496179 2.321715 3.855018 40 H 6.931662 2.570471 2.607491 5.836680 5.199621 41 H 8.349401 5.192342 2.596162 4.753846 5.450075 42 H 5.850912 3.408419 6.088317 4.873193 2.131037 43 H 2.446999 6.809605 11.099116 6.173011 6.681568 44 H 8.000535 6.350295 7.067641 4.610715 3.128575 45 H 4.433102 8.685804 12.660782 7.042584 7.965639 46 H 4.898827 7.437289 10.140928 3.976913 6.031675 47 H 6.776344 10.845253 14.520879 8.507267 9.645876 48 H 7.111678 9.897014 12.404830 6.229610 8.143530 6 7 8 9 10 6 N 0.000000 7 N 5.083126 0.000000 8 N 6.952929 2.253224 0.000000 9 N 7.606587 10.681229 12.678771 0.000000 10 C 3.224163 2.970455 4.485747 10.370022 0.000000 11 C 2.492986 4.448787 5.927501 10.041523 1.560074 12 C 3.572217 2.424718 3.605066 10.414114 1.545752 13 C 4.664687 3.411211 4.380834 11.812123 1.533402 14 C 3.019112 5.375733 7.006764 10.087163 2.549145 15 C 1.297660 4.884209 6.485522 8.865571 2.552638 16 C 5.515474 4.292292 4.646109 12.912479 2.575000 17 C 5.490904 3.698251 4.703228 12.204536 2.546234 18 C 1.376119 5.980592 7.747641 6.861637 4.431532 19 C 6.845329 5.212911 5.189201 14.208940 3.864438 20 C 6.825957 4.722366 5.238319 13.557954 3.841315 21 C 6.045931 2.196891 1.322757 12.266064 3.592387 22 C 2.313537 6.461606 7.933200 7.770889 4.805648 23 C 7.387937 5.367776 5.444566 14.479837 4.329657 24 C 2.451807 6.695895 8.596731 5.392259 5.540071 25 C 6.392517 1.322913 1.352326 11.723743 4.116080 26 C 3.740690 7.870500 9.662137 4.830555 6.826814 27 C 2.826853 6.505890 8.586312 4.832318 5.600733 28 C 4.874535 8.729462 10.589137 3.508878 7.925212 29 C 4.211457 7.516946 9.613683 3.510407 6.892663 30 C 5.067721 8.575617 10.571270 2.591161 7.958738 31 C 6.462399 9.707510 11.709277 1.162439 9.276178 32 H 3.327739 4.961395 6.080314 10.932579 2.142768 33 H 2.954633 2.728086 4.164346 9.436891 2.158644 34 H 4.049773 3.300329 3.916925 11.093564 2.193284 35 H 2.785946 5.282418 7.155242 9.300066 2.825149 36 H 4.056503 5.498390 6.956228 11.049931 2.763660 37 H 3.254035 6.380949 7.966992 10.131395 3.498595 38 H 3.777748 1.925355 4.054123 9.700605 1.932044 39 H 5.262235 3.551826 4.948288 11.501520 2.706501 40 H 7.577881 6.046854 5.739975 15.048882 4.727425 41 H 7.568122 5.301552 5.829073 13.968109 4.711479 42 H 6.396362 3.225999 2.151504 12.873527 4.000545 43 H 3.357286 7.318654 8.674083 7.742360 5.824549 44 H 7.096997 2.102348 2.148839 11.886276 4.950529 45 H 4.104010 8.277832 9.912184 5.632105 7.118168 46 H 2.444930 5.767794 7.928225 5.652854 4.819243 47 H 5.841528 9.676575 11.460787 3.490058 8.904356 48 H 4.841166 7.659257 9.815920 3.492967 7.220691 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900436 3.069617 0.000000 15 C 1.504414 2.901989 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824098 4.485282 17 C 3.565947 3.638284 1.396210 3.623926 4.912812 18 C 3.671426 4.438498 5.901749 4.274157 2.218382 19 C 4.436436 4.399977 2.450150 4.842505 5.822603 20 C 4.739934 4.802974 2.440806 4.679236 6.165203 21 C 4.893588 2.531436 3.603655 6.108209 5.427308 22 C 3.911266 4.569729 6.185965 4.754909 2.436670 23 C 5.068173 5.084811 2.796362 5.178942 6.523633 24 C 4.935946 5.559435 7.037309 5.324597 3.581296 25 C 5.633598 3.473873 4.211666 6.558331 6.141741 26 C 6.165643 6.695192 8.331534 6.599615 4.727127 27 C 5.214507 5.811681 7.050146 5.366775 4.117583 28 C 7.356294 7.822906 9.434297 7.673181 5.973909 29 C 6.576293 7.078751 8.319412 6.637682 5.502617 30 C 7.537836 7.995394 9.434187 7.694623 6.303147 31 C 8.912043 9.317524 10.733007 9.000077 7.713593 32 H 1.094573 2.816024 2.629855 2.151243 2.108008 33 H 2.798960 1.093128 3.462964 4.144952 2.576365 34 H 2.760911 1.090029 2.831259 4.230332 3.115532 35 H 2.163581 4.177924 3.541202 1.090941 2.740123 36 H 2.170765 4.235767 2.696346 1.093023 3.440312 37 H 2.163395 4.699187 4.010651 1.093055 2.718629 38 H 3.219037 2.407518 2.731216 3.776474 3.743812 39 H 3.754064 3.871603 2.129348 3.632915 4.938599 40 H 5.147718 5.083965 3.426217 5.620472 6.463345 41 H 5.623712 5.711584 3.426258 5.385128 7.023323 42 H 5.082386 2.871508 3.911022 6.383695 5.610261 43 H 4.945876 5.446554 7.187404 5.796307 3.496818 44 H 6.481443 4.456799 5.009822 7.273572 6.979413 45 H 6.352642 6.870043 8.599419 6.907719 4.857673 46 H 4.559834 5.213221 6.203661 4.604415 3.708129 47 H 8.296547 8.725049 10.418681 8.649060 6.871380 48 H 7.039594 7.512528 8.569108 6.966280 6.133634 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636041 6.810996 0.000000 19 C 1.384512 2.782516 7.994661 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731636 4.287564 6.816615 4.489382 4.968125 22 C 6.652307 7.287903 1.372822 8.004553 8.553540 23 C 2.367712 2.385564 8.641799 1.386633 1.385719 24 C 7.909678 7.790308 1.469619 9.260196 9.158667 25 C 4.868463 4.321531 7.245376 5.534894 5.046621 26 C 9.121542 9.147846 2.509726 10.486507 10.512992 27 C 8.108481 7.569863 2.479904 9.408984 8.940791 28 C 10.316315 10.141116 3.778347 11.673625 11.519066 29 C 9.428768 8.737524 3.759335 10.712044 10.097852 30 C 10.459646 9.962882 4.270504 11.781717 11.336336 31 C 11.804686 11.180046 5.699206 13.112170 12.543590 32 H 2.737063 3.848248 4.306415 3.965321 4.814158 33 H 4.134940 4.488028 3.615730 5.466169 5.743751 34 H 2.891695 4.127453 4.771043 4.169370 5.121765 35 H 4.557351 3.838213 4.084239 5.576604 4.990209 36 H 3.362632 2.994978 5.340598 4.143311 3.838145 37 H 4.538612 4.624575 4.295120 5.499219 5.569497 38 H 4.017311 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646619 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084099 42 H 3.659554 4.779527 7.089169 4.344973 5.339386 43 H 7.570611 8.327178 2.219003 8.912166 9.579554 44 H 5.755363 4.870753 7.951386 6.316572 5.500913 45 H 9.244949 9.539871 2.743334 10.612685 10.879393 46 H 7.344921 6.609472 2.665950 8.600228 7.968645 47 H 11.248128 11.171504 4.654609 12.614364 12.548309 48 H 9.768572 8.819911 4.627223 10.996808 10.146681 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034226 8.842612 0.000000 24 C 7.809746 2.537811 9.794823 0.000000 25 C 2.087964 7.656296 5.589232 7.938334 0.000000 26 C 8.860970 3.027166 11.096150 1.402481 9.063301 27 C 7.964150 3.773349 9.752118 1.402074 7.737687 28 C 9.897146 4.409801 12.199401 2.423938 9.886076 29 C 9.100064 4.955236 10.985583 2.424430 8.681691 30 C 10.010087 5.216332 12.154655 2.801099 9.716544 31 C 11.236087 6.621420 13.424523 4.229821 10.792464 32 H 4.930143 4.212457 4.835367 5.685516 6.023396 33 H 3.204902 3.814908 6.126657 4.638931 3.869539 34 H 2.645420 4.587727 5.111641 6.034165 4.133730 35 H 6.388398 4.860802 5.730790 4.884355 6.510193 36 H 6.128445 5.779451 4.318537 6.387750 6.558245 37 H 6.990522 4.636656 5.932655 5.352277 7.578218 38 H 3.678120 5.655567 5.122436 5.609566 3.143106 39 H 4.679342 7.269674 3.373134 7.411561 4.271901 40 H 4.997374 8.505793 2.161841 9.976018 6.280270 41 H 5.756673 9.426396 2.144062 9.831602 5.516561 42 H 1.081221 6.931536 5.128269 8.198112 3.147717 43 H 7.601014 1.080641 9.813833 2.947278 8.460992 44 H 3.133524 8.476920 6.176844 8.503679 1.081383 45 H 9.019579 2.730978 11.340585 2.164019 9.448797 46 H 7.351676 4.035933 8.845515 2.145650 7.018313 47 H 10.754793 5.070999 13.190503 3.407457 10.804007 48 H 9.421877 5.897055 11.138240 3.408126 8.776188 26 27 28 29 30 26 C 0.000000 27 C 2.413789 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410781 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805449 6.136433 8.072410 7.514965 8.387778 33 H 5.721153 4.944137 6.821102 6.181708 7.024289 34 H 7.062270 6.492005 8.281285 7.799308 8.611911 35 H 6.220023 4.672132 7.159049 5.857773 7.008490 36 H 7.680644 6.352848 8.737931 7.591649 8.703941 37 H 6.509303 5.543358 7.605429 6.793239 7.734020 38 H 6.934337 5.261361 7.787778 6.336937 7.532035 39 H 8.798646 7.011773 9.683946 8.086940 9.371944 40 H 11.143496 10.233275 12.379582 11.563761 12.577489 41 H 11.211147 9.483304 12.144324 10.562402 11.853843 42 H 9.180963 8.513908 10.297789 9.705970 10.541584 43 H 2.920387 4.319164 4.255577 5.319331 5.297536 44 H 9.627796 8.152888 10.338848 8.975294 10.043346 45 H 1.085031 3.403478 2.130730 3.873244 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872710 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787854 0.000000 33 H 8.341291 3.261741 0.000000 34 H 9.973345 2.603372 1.780094 0.000000 35 H 8.249932 3.058834 4.249790 4.735870 0.000000 36 H 9.982317 2.499368 4.712255 4.526213 1.776515 37 H 9.042531 2.476768 4.853557 4.871826 1.774490 38 H 8.699049 4.031752 2.587883 3.459652 3.476236 39 H 10.520369 4.305856 4.524072 4.585745 3.527395 40 H 13.934693 4.492632 6.144181 4.649092 6.449382 41 H 12.998067 5.792897 6.597537 6.122850 5.550084 42 H 11.814011 4.889320 3.590343 2.545344 6.820992 43 H 6.631970 5.145995 4.654059 5.368065 5.917942 44 H 11.022236 6.955343 4.763075 5.185873 7.106264 45 H 4.580464 6.837735 5.915745 7.074750 6.688112 46 H 4.597402 5.567260 4.465381 5.991459 3.810000 47 H 2.673269 8.950974 7.705422 9.117847 8.180176 48 H 2.674341 8.044109 6.678900 8.328821 6.072724 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977416 4.811927 0.000000 39 H 3.143789 4.689565 2.417420 0.000000 40 H 4.950466 6.148076 6.050197 4.949953 0.000000 41 H 4.505073 6.273571 4.772282 2.500857 4.298288 42 H 6.392291 7.163626 4.507821 5.346337 4.632124 43 H 6.816165 5.599037 6.648991 8.330263 9.345327 44 H 7.241572 8.324761 3.667314 4.655999 7.096522 45 H 7.994167 6.725682 7.455448 9.302797 11.180646 46 H 5.518017 4.926249 4.358743 5.995176 9.476959 47 H 9.725436 8.521564 8.815319 10.740906 13.282387 48 H 7.835202 7.203378 6.429869 8.063301 11.906423 41 42 43 44 45 41 H 0.000000 42 H 6.217348 0.000000 43 H 10.471579 7.594978 0.000000 44 H 5.780947 4.164694 9.283717 0.000000 45 H 11.649252 9.216833 2.258571 10.095902 0.000000 46 H 8.464595 7.965406 4.788839 7.408524 4.295499 47 H 13.195296 11.108169 4.705751 11.263821 2.454266 48 H 10.506704 10.117216 6.341159 8.950820 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758237 0.0626004 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322161977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3064. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2279 1876. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1454 406. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000552 -0.000002477 -0.000001588 2 9 0.000000287 -0.000001767 -0.000000275 3 9 -0.000000233 0.000000975 0.000000213 4 8 -0.000000327 0.000001227 0.000000506 5 7 0.000000527 -0.000000833 0.000001861 6 7 -0.000000055 -0.000000424 -0.000000915 7 7 -0.000000624 0.000000501 0.000003275 8 7 -0.000000168 -0.000000517 0.000003656 9 7 -0.000000438 0.000001823 -0.000000472 10 6 0.000000000 0.000000013 0.000000291 11 6 0.000000238 -0.000000295 -0.000001307 12 6 0.000000043 -0.000001086 0.000000959 13 6 0.000000138 0.000000341 0.000000132 14 6 -0.000000066 0.000000898 -0.000001985 15 6 0.000000205 -0.000000528 -0.000001389 16 6 0.000000344 -0.000000585 0.000000210 17 6 -0.000000388 0.000001486 0.000000214 18 6 0.000000487 -0.000000802 -0.000001135 19 6 -0.000000351 -0.000000452 -0.000000286 20 6 -0.000000286 0.000001699 0.000000448 21 6 0.000000152 -0.000001508 0.000003082 22 6 0.000000358 -0.000001955 -0.000001666 23 6 -0.000000008 0.000000783 0.000000309 24 6 -0.000000014 -0.000000372 -0.000001161 25 6 0.000000098 -0.000000032 0.000003765 26 6 0.000000128 -0.000000853 -0.000001441 27 6 -0.000000064 0.000000831 -0.000000538 28 6 0.000000053 -0.000000351 -0.000001306 29 6 -0.000000196 0.000001424 -0.000000469 30 6 -0.000000166 0.000000825 -0.000000796 31 6 -0.000000081 0.000001426 -0.000000595 32 1 0.000000262 -0.000001115 -0.000001451 33 1 0.000000115 -0.000001079 0.000001023 34 1 0.000000289 -0.000001866 0.000000877 35 1 -0.000000192 0.000001497 -0.000001822 36 1 -0.000000154 0.000001108 -0.000002079 37 1 0.000000084 0.000000496 -0.000003061 38 1 -0.000000241 0.000001037 0.000001382 39 1 -0.000000442 0.000002161 0.000000596 40 1 0.000000277 -0.000001133 -0.000000160 41 1 -0.000000457 0.000002594 0.000000728 42 1 0.000000182 -0.000002310 0.000002978 43 1 0.000000578 -0.000002781 -0.000001633 44 1 -0.000000458 0.000000934 0.000004663 45 1 0.000000436 -0.000001865 -0.000001513 46 1 -0.000000219 0.000001402 -0.000000577 47 1 0.000000219 -0.000000882 -0.000001292 48 1 -0.000000422 0.000002388 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004663 RMS 0.000001259 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 0.000000080 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 1.21D-10 DEPred=-2.02D-11 R=-5.99D+00 Trust test=-5.99D+00 RLast= 1.61D-04 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 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-7.85594109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38656 0.61344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13666 0.00000 -0.00000 0.00000 -0.00000 -3.13667 D102 0.01225 -0.00000 -0.00001 0.00000 -0.00001 0.01224 D103 0.00435 0.00000 -0.00000 0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 -0.00001 0.00000 -0.00001 -3.12993 D105 3.13753 0.00000 0.00000 -0.00000 0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 -0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 -0.00000 0.00000 -0.00350 D108 3.14008 -0.00000 0.00000 -0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 -0.00000 0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 -0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 -0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 0.00000 -0.00000 0.00162 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.338625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709263 2.571367 2 9 0 -3.564335 -1.101381 1.742721 3 9 0 -7.000654 -1.092421 -1.427747 4 8 0 -0.861640 0.273335 -1.259784 5 7 0 -2.120101 2.033936 0.719868 6 7 0 1.546555 -1.026232 0.237135 7 7 0 -1.816560 2.732718 -0.393787 8 7 0 -3.499027 3.732981 0.722366 9 7 0 8.638075 0.955686 -1.671403 10 6 0 -1.551098 -0.214863 -0.139024 11 6 0 -0.886723 -1.567964 0.262913 12 6 0 -1.421556 0.801592 1.018296 13 6 0 -3.028170 -0.455073 -0.473508 14 6 0 -0.802801 -2.519050 -0.932061 15 6 0 0.476094 -1.389254 0.874512 16 6 0 -3.962145 -0.883087 0.470038 17 6 0 -3.505824 -0.255417 -1.770191 18 6 0 2.646860 -0.972229 1.061827 19 6 0 -5.298108 -1.104227 0.181638 20 6 0 -4.838131 -0.464452 -2.111032 21 6 0 -3.125348 2.640820 1.368302 22 6 0 2.399014 -1.310559 2.369018 23 6 0 -5.713730 -0.885737 -1.123072 24 6 0 3.941208 -0.567678 0.495451 25 6 0 -2.673266 3.739747 -0.348549 26 6 0 5.121320 -0.598908 1.252625 27 6 0 4.005412 -0.137013 -0.837297 28 6 0 6.329460 -0.207886 0.701069 29 6 0 5.208895 0.255650 -1.400060 30 6 0 6.380265 0.223330 -0.632143 31 6 0 7.625034 0.627048 -1.205562 32 1 0 -1.531939 -2.012256 1.027368 33 1 0 -0.362460 1.029548 1.164175 34 1 0 -1.834807 0.404885 1.945664 35 1 0 -0.143712 -2.105451 -1.696711 36 1 0 -1.792609 -2.678744 -1.367350 37 1 0 -0.405884 -3.486457 -0.613705 38 1 0 -1.052407 1.228930 -1.322056 39 1 0 -2.797164 0.066037 -2.525143 40 1 0 -5.986651 -1.434909 0.949965 41 1 0 -5.197079 -0.306513 -3.121715 42 1 0 -3.540233 2.262352 2.292246 43 1 0 3.081813 -1.342826 3.205993 44 1 0 -2.693203 4.502180 -1.115156 45 1 0 5.103097 -0.938008 2.283146 46 1 0 3.093012 -0.114421 -1.422604 47 1 0 7.237090 -0.236651 1.294417 48 1 0 5.248634 0.588971 -2.431684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603970 4.267252 6.291342 0.000000 5 N 5.065627 3.600313 6.181113 2.932995 0.000000 6 N 2.560129 5.328568 8.708099 3.119142 4.800211 7 N 5.924173 4.724374 6.524998 2.776759 1.349319 8 N 7.146092 4.941300 6.337892 4.780573 2.188195 9 N 9.347200 12.836923 15.774154 9.533080 11.073353 10 C 3.855033 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663277 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915614 4.097599 6.379213 2.812165 5.019345 15 C 1.747908 4.142671 7.828810 3.018104 4.299113 16 C 5.222583 1.351158 3.588585 3.733996 3.458983 17 C 6.249029 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249739 9.964283 4.387582 5.646050 19 C 6.528531 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946985 3.786419 6.064073 4.199547 1.341379 22 C 1.711330 5.999795 10.139860 5.129209 5.858988 23 C 7.487972 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627168 11.121977 5.182229 6.599865 25 C 7.065175 5.348265 6.575773 4.016012 2.087414 26 C 4.701655 8.713970 12.424581 6.547429 7.723593 27 C 4.970653 8.055282 11.063223 4.902558 6.682790 28 C 6.075740 9.988521 13.527978 7.469166 8.741921 29 C 6.288124 9.417439 12.283775 6.072181 7.833937 30 C 6.762371 10.309699 13.468970 7.269224 8.795592 31 C 8.187135 11.699650 14.728091 8.494215 10.032660 32 H 2.769453 2.339242 6.064695 3.302164 4.100263 33 H 3.272989 3.889419 7.435485 2.587782 2.072561 34 H 3.395217 2.302453 6.348842 3.352500 2.058586 35 H 4.378018 4.953636 6.936586 2.522885 5.184640 36 H 4.785774 3.911475 5.444612 3.097264 5.164599 37 H 3.825248 4.606207 7.062936 3.842026 5.932258 38 H 5.199042 4.597064 6.386038 0.976439 2.440790 39 H 6.456631 4.490666 4.496179 2.321715 3.855015 40 H 6.931663 2.570471 2.607492 5.836680 5.199619 41 H 8.349398 5.192342 2.596162 4.753845 5.450070 42 H 5.850904 3.408411 6.088298 4.873189 2.131038 43 H 2.446998 6.809607 11.099117 6.173003 6.681561 44 H 8.000521 6.350294 7.067631 4.610713 3.128576 45 H 4.433103 8.685800 12.660780 7.042570 7.965606 46 H 4.898828 7.437315 10.140937 3.976951 6.031764 47 H 6.776344 10.845253 14.520877 8.507259 9.645864 48 H 7.111679 9.897038 12.404838 6.229641 8.143614 6 7 8 9 10 6 N 0.000000 7 N 5.083140 0.000000 8 N 6.952946 2.253224 0.000000 9 N 7.606587 10.681270 12.678831 0.000000 10 C 3.224170 2.970456 4.485742 10.370035 0.000000 11 C 2.492986 4.448789 5.927499 10.041522 1.560074 12 C 3.572232 2.424718 3.605066 10.414144 1.545752 13 C 4.664692 3.411212 4.380823 11.812132 1.533402 14 C 3.019105 5.375734 7.006757 10.087148 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646098 12.912490 2.575000 17 C 5.490906 3.698250 4.703212 12.204541 2.546233 18 C 1.376119 5.980599 7.747655 6.861637 4.431535 19 C 6.845333 5.212911 5.189187 14.208948 3.864437 20 C 6.825958 4.722364 5.238300 13.557957 3.841314 21 C 6.045948 2.196891 1.322757 12.266116 3.592383 22 C 2.313537 6.461598 7.933199 7.770891 4.805644 23 C 7.387939 5.367775 5.444548 14.479842 4.329657 24 C 2.451807 6.695913 8.596758 5.392259 5.540078 25 C 6.392533 1.322913 1.352326 11.723796 4.116078 26 C 3.740691 7.870489 9.662134 4.830556 6.826811 27 C 2.826851 6.505952 8.586384 4.832318 5.600754 28 C 4.874536 8.729461 10.589147 3.508879 7.925213 29 C 4.211455 7.517011 9.613762 3.510407 6.892685 30 C 5.067721 8.575650 10.571317 2.591161 7.958750 31 C 6.462399 9.707549 11.709332 1.162439 9.276191 32 H 3.327738 4.961398 6.080313 10.932577 2.142769 33 H 2.954653 2.728084 4.164349 9.436926 2.158644 34 H 4.049788 3.300329 3.916926 11.093593 2.193285 35 H 2.785943 5.282415 7.155233 9.300053 2.825146 36 H 4.056499 5.498393 6.956220 11.049918 2.763662 37 H 3.254021 6.380949 7.966988 10.131365 3.498595 38 H 3.777755 1.925355 4.054119 9.700626 1.932045 39 H 5.262236 3.551824 4.948273 11.501523 2.706502 40 H 7.577885 6.046855 5.739961 15.048891 4.727424 41 H 7.568122 5.301550 5.829052 13.968108 4.711478 42 H 6.396381 3.225999 2.151504 12.873580 4.000540 43 H 3.357286 7.318644 8.674081 7.742364 5.824544 44 H 7.097012 2.102349 2.148838 11.886332 4.950528 45 H 4.104014 8.277793 9.912149 5.632104 7.118157 46 H 2.444926 5.767891 7.928328 5.652853 4.819277 47 H 5.841530 9.676558 11.460778 3.490059 8.904352 48 H 4.841163 7.659350 9.816028 3.492967 7.220720 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824096 4.485284 17 C 3.565948 3.638283 1.396210 3.623924 4.912811 18 C 3.671426 4.438507 5.901751 4.274155 2.218382 19 C 4.436438 4.399977 2.450150 4.842503 5.822605 20 C 4.739935 4.802973 2.440806 4.679234 6.165202 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569725 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935946 5.559451 7.037314 5.324590 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165645 6.695188 8.331531 6.599622 4.727128 27 C 5.214505 5.811728 7.050161 5.366748 4.117581 28 C 7.356295 7.822910 9.434297 7.673183 5.973910 29 C 6.576291 7.078797 8.319427 6.637655 5.502616 30 C 7.537836 7.995420 9.434195 7.694610 6.303147 31 C 8.912042 9.317553 10.733016 9.000063 7.713593 32 H 1.094573 2.816026 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576369 34 H 2.760914 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177924 3.541196 1.090941 2.740125 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776474 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938597 40 H 5.147720 5.083965 3.426217 5.620471 6.463347 41 H 5.623712 5.711582 3.426258 5.385126 7.023322 42 H 5.082384 2.871508 3.911010 6.383690 5.610266 43 H 4.945876 5.446548 7.187401 5.796311 3.496818 44 H 6.481442 4.456799 5.009818 7.273569 6.979414 45 H 6.352647 6.870018 8.599411 6.907740 4.857677 46 H 4.559830 5.213291 6.203685 4.604371 3.708127 47 H 8.296549 8.725041 10.418677 8.649069 6.871381 48 H 7.039590 7.512590 8.569129 6.966242 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731625 4.287551 6.816629 4.489370 4.968109 22 C 6.652308 7.287900 1.372822 8.004555 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909685 7.790309 1.469619 9.260201 9.158668 25 C 4.868458 4.321522 7.245386 5.534887 5.046610 26 C 9.121543 9.147843 2.509727 10.486508 10.512989 27 C 8.108496 7.569873 2.479904 9.408996 8.940798 28 C 10.316317 10.141114 3.778348 11.673627 11.519063 29 C 9.428783 8.737534 3.759335 10.712056 10.097859 30 C 10.459656 9.962886 4.270505 11.781725 11.336338 31 C 11.804696 11.180051 5.699207 13.112179 12.543593 32 H 2.737067 3.848251 4.306414 3.965325 4.814161 33 H 4.134940 4.488026 3.615742 5.466169 5.743749 34 H 2.891696 4.127454 4.771053 4.169372 5.121766 35 H 4.557346 3.838205 4.084240 5.576598 4.990201 36 H 3.362629 2.994980 5.340597 4.143308 3.838145 37 H 4.538615 4.624576 4.295112 5.499222 5.569498 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659541 4.779513 7.089186 4.344957 5.339369 43 H 7.570612 8.327174 2.219003 8.912168 9.579552 44 H 5.755359 4.870745 7.951395 6.316566 5.500902 45 H 9.244944 9.539863 2.743336 10.612683 10.879387 46 H 7.344943 6.609488 2.665950 8.600245 7.968657 47 H 11.248126 11.171498 4.654609 12.614363 12.548304 48 H 9.768592 8.819926 4.627223 10.996824 10.146692 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034210 8.842612 0.000000 24 C 7.809771 2.537811 9.794825 0.000000 25 C 2.087964 7.656290 5.589222 7.938357 0.000000 26 C 8.860968 3.027165 11.096149 1.402481 9.063292 27 C 7.964217 3.773351 9.752126 1.402074 7.737757 28 C 9.897156 4.409801 12.199401 2.423938 9.886080 29 C 9.100135 4.955238 10.985591 2.424430 8.681766 30 C 10.010130 5.216334 12.154660 2.801100 9.716586 31 C 11.236136 6.621421 13.424527 4.229821 10.792513 32 H 4.930142 4.212457 4.835371 5.685515 6.023396 33 H 3.204905 3.814903 6.126656 4.638952 3.869540 34 H 2.645420 4.587725 5.111642 6.034181 4.133730 35 H 6.388392 4.860809 5.730782 4.884352 6.510186 36 H 6.128438 5.779453 4.318535 6.387745 6.558242 37 H 6.990519 4.636660 5.932658 5.352261 7.578215 38 H 3.678117 5.655558 5.122435 5.609574 3.143104 39 H 4.679330 7.269669 3.373134 7.411561 4.271892 40 H 4.997362 8.505796 2.161842 9.976024 6.280264 41 H 5.756657 9.426393 2.144062 9.831602 5.516548 42 H 1.081221 6.931540 5.128251 8.198139 3.147717 43 H 7.601013 1.080641 9.813833 2.947279 8.460985 44 H 3.133524 8.476914 6.176835 8.503700 1.081383 45 H 9.019548 2.730976 11.340582 2.164020 9.448758 46 H 7.351769 4.035936 8.845528 2.145650 7.018417 47 H 10.754786 5.070998 13.190501 3.407457 10.803992 48 H 9.421971 5.897057 11.138252 3.408126 8.776294 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136429 8.072411 7.514961 8.387776 33 H 5.721148 4.944194 6.821106 6.181764 7.024320 34 H 7.062267 6.492047 8.281289 7.799351 8.611937 35 H 6.220034 4.672105 7.159054 5.857747 7.008480 36 H 7.680651 6.352826 8.737934 7.591626 8.703932 37 H 6.509309 5.543311 7.605426 6.793192 7.733994 38 H 6.934326 5.261399 7.787774 6.336975 7.532053 39 H 8.798641 7.011782 9.683942 8.086949 9.371947 40 H 11.143497 10.233287 12.379585 11.563773 12.577497 41 H 11.211143 9.483308 12.144320 10.562406 11.853843 42 H 9.180965 8.513973 10.297803 9.706040 10.541629 43 H 2.920385 4.319168 4.255577 5.319335 5.297539 44 H 9.627786 8.152960 10.338851 8.975374 10.043390 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341325 3.261743 0.000000 34 H 9.973373 2.603376 1.780094 0.000000 35 H 8.249920 3.058834 4.249792 4.735872 0.000000 36 H 9.982306 2.499366 4.712258 4.526214 1.776515 37 H 9.042502 2.476770 4.853559 4.871830 1.774490 38 H 8.699069 4.031752 2.587880 3.459652 3.476232 39 H 10.520372 4.305859 4.524070 4.585746 3.527388 40 H 13.934702 4.492636 6.144181 4.649093 6.449377 41 H 12.998068 5.792901 6.597534 6.122850 5.550075 42 H 11.814062 4.889318 3.590347 2.545345 6.820985 43 H 6.631974 5.145994 4.654052 5.368061 5.917949 44 H 11.022288 6.955344 4.763075 5.185874 7.106258 45 H 4.580463 6.837740 5.915715 7.074727 6.688138 46 H 4.597401 5.567254 4.465465 5.991520 3.809950 47 H 2.673270 8.950976 7.705412 9.117840 8.180189 48 H 2.674341 8.044103 6.678973 8.328877 6.072684 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950462 6.148079 6.050197 4.949954 0.000000 41 H 4.505075 6.273572 4.772282 2.500857 4.298288 42 H 6.392282 7.163623 4.507817 5.346325 4.632108 43 H 6.816167 5.599042 6.648980 8.330258 9.345330 44 H 7.241571 8.324758 3.667313 4.655990 7.096517 45 H 7.994188 6.725712 7.455422 9.302788 11.180644 46 H 5.517980 4.926177 4.358807 5.995193 9.476976 47 H 9.725445 8.521573 8.815306 10.740899 13.282387 48 H 7.835169 7.203314 6.429925 8.063316 11.906438 41 42 43 44 45 41 H 0.000000 42 H 6.217330 0.000000 43 H 10.471576 7.594981 0.000000 44 H 5.780935 4.164694 9.283709 0.000000 45 H 11.649246 9.216807 2.258564 10.095860 0.000000 46 H 8.464603 7.965495 4.788844 7.408631 4.295500 47 H 13.195290 11.108167 4.705749 11.263804 2.454264 48 H 10.506710 10.117307 6.341163 8.950934 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318987735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2308 2049. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3089 357. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000504 -0.000002316 -0.000001571 2 9 0.000000327 -0.000001734 -0.000000386 3 9 -0.000000227 0.000000979 0.000000235 4 8 -0.000000226 0.000001136 0.000000480 5 7 0.000000079 -0.000000757 0.000002251 6 7 0.000000080 -0.000000177 -0.000001065 7 7 -0.000000235 0.000000211 0.000002900 8 7 -0.000000020 -0.000000787 0.000003972 9 7 -0.000000303 0.000001873 -0.000000490 10 6 -0.000000041 0.000000037 0.000000134 11 6 0.000000110 -0.000000288 -0.000001181 12 6 0.000000100 -0.000000978 0.000001021 13 6 -0.000000088 0.000000268 0.000000218 14 6 -0.000000063 0.000000794 -0.000002050 15 6 0.000000214 -0.000000788 -0.000001296 16 6 0.000000167 -0.000000608 -0.000000034 17 6 -0.000000273 0.000001439 0.000000433 18 6 0.000000229 -0.000000849 -0.000001207 19 6 0.000000074 -0.000000399 -0.000000060 20 6 -0.000000324 0.000001695 0.000000442 21 6 0.000000149 -0.000001415 0.000002972 22 6 0.000000444 -0.000002072 -0.000001558 23 6 -0.000000117 0.000000760 0.000000256 24 6 0.000000073 -0.000000314 -0.000001098 25 6 -0.000000224 0.000000218 0.000003939 26 6 0.000000250 -0.000000930 -0.000001333 27 6 -0.000000112 0.000000910 -0.000000692 28 6 0.000000130 -0.000000375 -0.000001222 29 6 -0.000000213 0.000001475 -0.000000519 30 6 -0.000000103 0.000000820 -0.000000759 31 6 -0.000000292 0.000001365 -0.000000572 32 1 0.000000251 -0.000001021 -0.000001493 33 1 0.000000155 -0.000001091 0.000001065 34 1 0.000000304 -0.000001858 0.000000764 35 1 -0.000000184 0.000001519 -0.000001813 36 1 -0.000000122 0.000001140 -0.000002057 37 1 0.000000052 0.000000516 -0.000003016 38 1 -0.000000259 0.000001118 0.000001358 39 1 -0.000000423 0.000002153 0.000000595 40 1 0.000000219 -0.000001125 -0.000000228 41 1 -0.000000502 0.000002592 0.000000664 42 1 0.000000277 -0.000002250 0.000002742 43 1 0.000000582 -0.000002796 -0.000001643 44 1 -0.000000377 0.000000872 0.000004616 45 1 0.000000415 -0.000001883 -0.000001602 46 1 -0.000000236 0.000001407 -0.000000532 47 1 0.000000206 -0.000000895 -0.000001339 48 1 -0.000000429 0.000002410 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004616 RMS 0.000001253 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 0.000000019 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= -2.86D-11 DEPred=-3.34D-11 R= 8.58D-01 Trust test= 8.58D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-5.07893048D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79513 0.20487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 0.00000 2.61624 R44 2.05041 0.00000 -0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 0.00000 1.56303 A2 1.87064 0.00000 -0.00000 0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 -0.00000 0.00000 -0.00000 1.95649 A7 1.79293 0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 0.00000 1.93211 A12 1.91958 0.00000 -0.00000 0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 -0.00000 0.00000 -0.00000 1.85559 A18 1.91959 0.00000 -0.00000 0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 0.00000 -0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 -0.00000 0.00000 1.89389 A23 1.87786 0.00000 -0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 -0.00000 -0.00000 1.89467 A25 1.94538 0.00000 -0.00000 0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 -0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 0.00000 -0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 -0.00000 0.00000 -0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 0.00000 1.98246 A37 2.10991 -0.00000 -0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 -0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 -0.00000 0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A41 2.15818 0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 -0.00000 0.00000 -0.00000 0.00000 2.13382 A43 2.05497 0.00000 -0.00000 0.00000 -0.00000 2.05497 A44 2.09437 -0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 -0.00000 0.00000 -0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20658 -0.00000 -0.00000 0.00000 -0.00000 2.20658 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 -0.00000 0.00000 -0.00000 0.00000 2.11096 A50 2.12337 0.00000 -0.00000 0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 -0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 -0.00000 0.00000 2.12195 A53 2.09411 0.00000 -0.00000 0.00000 0.00000 2.09411 A54 1.92752 -0.00000 0.00000 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A73 2.07260 -0.00000 -0.00000 0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 -0.00000 0.00000 2.10114 A75 2.09127 0.00000 -0.00000 0.00000 -0.00000 2.09127 A76 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A77 2.09202 0.00000 -0.00000 0.00000 -0.00000 2.09202 A78 2.09107 0.00000 -0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 0.00000 2.10040 A80 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 0.00000 0.00000 -0.00000 0.00000 2.09205 A82 2.09450 -0.00000 -0.00000 0.00000 -0.00000 2.09450 A83 2.09663 0.00000 -0.00000 0.00000 -0.00000 2.09663 A84 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 A85 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 -0.00000 0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 -0.00000 0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00441 D4 3.13333 0.00000 -0.00000 -0.00000 -0.00000 3.13333 D5 -2.80375 -0.00000 -0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.070218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709273 2.571365 2 9 0 -3.564333 -1.101377 1.742724 3 9 0 -7.000657 -1.092418 -1.427739 4 8 0 -0.861641 0.273328 -1.259789 5 7 0 -2.120095 2.033936 0.719861 6 7 0 1.546554 -1.026234 0.237135 7 7 0 -1.816554 2.732715 -0.393796 8 7 0 -3.499016 3.732985 0.722358 9 7 0 8.638070 0.955702 -1.671397 10 6 0 -1.551098 -0.214866 -0.139026 11 6 0 -0.886724 -1.567967 0.262913 12 6 0 -1.421552 0.801591 1.018292 13 6 0 -3.028171 -0.455074 -0.473507 14 6 0 -0.802804 -2.519055 -0.932060 15 6 0 0.476093 -1.389258 0.874512 16 6 0 -3.962145 -0.883085 0.470041 17 6 0 -3.505826 -0.255421 -1.770190 18 6 0 2.646858 -0.972233 1.061828 19 6 0 -5.298109 -1.104224 0.181644 20 6 0 -4.838134 -0.464455 -2.111029 21 6 0 -3.125338 2.640825 1.368297 22 6 0 2.399013 -1.310567 2.369017 23 6 0 -5.713732 -0.885735 -1.123067 24 6 0 3.941206 -0.567678 0.495453 25 6 0 -2.673257 3.739746 -0.348558 26 6 0 5.121320 -0.598918 1.252623 27 6 0 4.005407 -0.136999 -0.837291 28 6 0 6.329458 -0.207891 0.701069 29 6 0 5.208889 0.255668 -1.400053 30 6 0 6.380261 0.223338 -0.632139 31 6 0 7.625029 0.627061 -1.205556 32 1 0 -1.531941 -2.012257 1.027368 33 1 0 -0.362455 1.029545 1.164168 34 1 0 -1.834803 0.404887 1.945660 35 1 0 -0.143714 -2.105458 -1.696710 36 1 0 -1.792611 -2.678749 -1.367349 37 1 0 -0.405888 -3.486462 -0.613702 38 1 0 -1.052405 1.228924 -1.322061 39 1 0 -2.797167 0.066030 -2.525144 40 1 0 -5.986651 -1.434902 0.949972 41 1 0 -5.197084 -0.306517 -3.121712 42 1 0 -3.540222 2.262361 2.292242 43 1 0 3.081813 -1.342836 3.205992 44 1 0 -2.693193 4.502177 -1.115167 45 1 0 5.103098 -0.938029 2.283140 46 1 0 3.093007 -0.114400 -1.422597 47 1 0 7.237090 -0.236664 1.294414 48 1 0 5.248627 0.589000 -2.431673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603973 4.267252 6.291342 0.000000 5 N 5.065632 3.600314 6.181114 2.932995 0.000000 6 N 2.560129 5.328565 8.708099 3.119141 4.800205 7 N 5.924178 4.724374 6.524998 2.776758 1.349319 8 N 7.146097 4.941303 6.337896 4.780573 2.188195 9 N 9.347200 12.836917 15.774154 9.533077 11.073338 10 C 3.855036 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663282 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915611 4.097600 6.379214 2.812165 5.019345 15 C 1.747907 4.142670 7.828810 3.018106 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249030 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249736 9.964283 4.387583 5.646046 19 C 6.528529 2.333015 2.342845 4.863911 4.498611 20 C 7.393882 4.108485 2.353237 4.132969 4.652272 21 C 5.946990 3.786422 6.064076 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129212 5.858989 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627164 11.121977 5.182229 6.599857 25 C 7.065180 5.348266 6.575776 4.016011 2.087414 26 C 4.701655 8.713968 12.424581 6.547430 7.723590 27 C 4.970653 8.055276 11.063223 4.902553 6.682773 28 C 6.075740 9.988517 13.527978 7.469166 8.741916 29 C 6.288124 9.417433 12.283775 6.072176 7.833919 30 C 6.762371 10.309694 13.468970 7.269222 8.795579 31 C 8.187134 11.699644 14.728091 8.494211 10.032645 32 H 2.769452 2.339242 6.064693 3.302164 4.100264 33 H 3.272994 3.889419 7.435485 2.587782 2.072561 34 H 3.395221 2.302453 6.348842 3.352500 2.058586 35 H 4.378016 4.953637 6.936589 2.522884 5.184639 36 H 4.785772 3.911477 5.444615 3.097262 5.164600 37 H 3.825244 4.606207 7.062937 3.842026 5.932258 38 H 5.199046 4.597064 6.386039 0.976439 2.440789 39 H 6.456633 4.490666 4.496179 2.321715 3.855015 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850908 3.408414 6.088301 4.873189 2.131038 43 H 2.446998 6.809605 11.099116 6.173007 6.681563 44 H 8.000526 6.350295 7.067634 4.610712 3.128576 45 H 4.433103 8.685799 12.660780 7.042573 7.965609 46 H 4.898828 7.437308 10.140936 3.976943 6.031741 47 H 6.776344 10.845250 14.520877 8.507261 9.645862 48 H 7.111679 9.897031 12.404838 6.229633 8.143591 6 7 8 9 10 6 N 0.000000 7 N 5.083135 0.000000 8 N 6.952940 2.253224 0.000000 9 N 7.606587 10.681254 12.678809 0.000000 10 C 3.224168 2.970455 4.485743 10.370030 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572226 2.424718 3.605066 10.414133 1.545752 13 C 4.664690 3.411212 4.380825 11.812129 1.533402 14 C 3.019108 5.375733 7.006758 10.087152 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515478 4.292293 4.646101 12.912486 2.575000 17 C 5.490906 3.698250 4.703214 12.204540 2.546233 18 C 1.376119 5.980596 7.747650 6.861637 4.431534 19 C 6.845332 5.212912 5.189190 14.208945 3.864437 20 C 6.825958 4.722365 5.238303 13.557957 3.841314 21 C 6.045942 2.196891 1.322757 12.266097 3.592384 22 C 2.313537 6.461600 7.933199 7.770891 4.805645 23 C 7.387939 5.367776 5.444552 14.479840 4.329657 24 C 2.451807 6.695905 8.596748 5.392259 5.540076 25 C 6.392527 1.322913 1.352326 11.723776 4.116078 26 C 3.740691 7.870487 9.662130 4.830556 6.826811 27 C 2.826851 6.505934 8.586364 4.832318 5.600749 28 C 4.874536 8.729457 10.589139 3.508878 7.925212 29 C 4.211456 7.516992 9.613739 3.510407 6.892679 30 C 5.067721 8.575637 10.571301 2.591161 7.958746 31 C 6.462399 9.707534 11.709312 1.162439 9.276186 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954646 2.728085 4.164348 9.436913 2.158644 34 H 4.049782 3.300329 3.916926 11.093582 2.193285 35 H 2.785945 5.282414 7.155233 9.300057 2.825146 36 H 4.056501 5.498392 6.956222 11.049923 2.763662 37 H 3.254025 6.380948 7.966989 10.131373 3.498595 38 H 3.777753 1.925354 4.054118 9.700618 1.932045 39 H 5.262237 3.551824 4.948275 11.501523 2.706502 40 H 7.577884 6.046855 5.739965 15.048888 4.727424 41 H 7.568123 5.301550 5.829056 13.968110 4.711478 42 H 6.396375 3.225999 2.151504 12.873562 4.000541 43 H 3.357286 7.318647 8.674082 7.742363 5.824545 44 H 7.097007 2.102349 2.148838 11.886311 4.950528 45 H 4.104013 8.277798 9.912153 5.632104 7.118159 46 H 2.444927 5.767866 7.928301 5.652853 4.819269 47 H 5.841529 9.676556 11.460774 3.490059 8.904352 48 H 4.841163 7.659324 9.815998 3.492967 7.220713 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438503 5.901750 4.274156 2.218382 19 C 4.436437 4.399977 2.450150 4.842505 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603647 6.108205 5.427310 22 C 3.911266 4.569726 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935946 5.559445 7.037312 5.324593 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141741 26 C 6.165645 6.695186 8.331531 6.599621 4.727128 27 C 5.214505 5.811714 7.050158 5.366755 4.117581 28 C 7.356295 7.822906 9.434297 7.673184 5.973910 29 C 6.576291 7.078784 8.319423 6.637662 5.502616 30 C 7.537836 7.995410 9.434193 7.694614 6.303147 31 C 8.912042 9.317542 10.733013 9.000067 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911013 6.383692 5.610265 43 H 4.945876 5.446549 7.187401 5.796310 3.496818 44 H 6.481442 4.456799 5.009819 7.273569 6.979413 45 H 6.352646 6.870021 8.599412 6.907737 4.857676 46 H 4.559831 5.213273 6.203679 4.604381 3.708127 47 H 8.296549 8.725039 10.418677 8.649068 6.871381 48 H 7.039590 7.512572 8.569124 6.966251 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287553 6.816624 4.489373 4.968112 22 C 6.652307 7.287901 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909682 7.790310 1.469619 9.260199 9.158668 25 C 4.868460 4.321524 7.245382 5.534889 5.046612 26 C 9.121541 9.147844 2.509727 10.486507 10.512990 27 C 8.108492 7.569871 2.479904 9.408993 8.940797 28 C 10.316315 10.141115 3.778347 11.673626 11.519064 29 C 9.428779 8.737533 3.759335 10.712053 10.097858 30 C 10.459652 9.962886 4.270504 11.781723 11.336338 31 C 11.804692 11.180050 5.699206 13.112176 12.543593 32 H 2.737066 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615737 5.466169 5.743749 34 H 2.891696 4.127453 4.771049 4.169371 5.121765 35 H 4.557348 3.838208 4.084241 5.576601 4.990204 36 H 3.362631 2.994980 5.340598 4.143310 3.838146 37 H 4.538616 4.624577 4.295115 5.499223 5.569499 38 H 4.017312 2.902305 4.920627 5.072544 4.221581 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659544 4.779515 7.089181 4.344960 5.339372 43 H 7.570610 8.327176 2.219003 8.912166 9.579553 44 H 5.755360 4.870746 7.951391 6.316568 5.500904 45 H 9.244943 9.539865 2.743335 10.612682 10.879389 46 H 7.344938 6.609486 2.665950 8.600242 7.968655 47 H 11.248125 11.171500 4.654609 12.614362 12.548306 48 H 9.768587 8.819924 4.627223 10.996821 10.146690 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034213 8.842611 0.000000 24 C 7.809762 2.537811 9.794825 0.000000 25 C 2.087964 7.656292 5.589224 7.938348 0.000000 26 C 8.860964 3.027165 11.096149 1.402481 9.063290 27 C 7.964198 3.773350 9.752125 1.402074 7.737737 28 C 9.897149 4.409801 12.199401 2.423938 9.886073 29 C 9.100114 4.955238 10.985590 2.424430 8.681744 30 C 10.010115 5.216333 12.154659 2.801100 9.716570 31 C 11.236118 6.621421 13.424526 4.229821 10.792495 32 H 4.930143 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814904 6.126656 4.638944 3.869540 34 H 2.645420 4.587725 5.111642 6.034174 4.133731 35 H 6.388392 4.860808 5.730785 4.884354 6.510186 36 H 6.128440 5.779452 4.318537 6.387747 6.558243 37 H 6.990520 4.636659 5.932659 5.352266 7.578215 38 H 3.678116 5.655561 5.122436 5.609571 3.143103 39 H 4.679332 7.269671 3.373134 7.411562 4.271893 40 H 4.997365 8.505793 2.161842 9.976022 6.280266 41 H 5.756660 9.426394 2.144062 9.831603 5.516550 42 H 1.081221 6.931539 5.128254 8.198130 3.147717 43 H 7.601013 1.080641 9.813832 2.947278 8.460987 44 H 3.133524 8.476916 6.176838 8.503692 1.081383 45 H 9.019551 2.730977 11.340582 2.164020 9.448763 46 H 7.351745 4.035935 8.845526 2.145650 7.018390 47 H 10.754781 5.070999 13.190501 3.407457 10.803989 48 H 9.421945 5.897057 11.138250 3.408125 8.776265 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387777 33 H 5.721145 4.944177 6.821101 6.181747 7.024309 34 H 7.062264 6.492035 8.281285 7.799338 8.611927 35 H 6.220033 4.672112 7.159055 5.857754 7.008484 36 H 7.680651 6.352832 8.737935 7.591632 8.703935 37 H 6.509309 5.543322 7.605429 6.793203 7.734002 38 H 6.934327 5.261389 7.787773 6.336965 7.532047 39 H 8.798643 7.011782 9.683944 8.086948 9.371948 40 H 11.143495 10.233284 12.379583 11.563770 12.577494 41 H 11.211144 9.483309 12.144322 10.562407 11.853845 42 H 9.180961 8.513955 10.297795 9.706019 10.541613 43 H 2.920385 4.319167 4.255578 5.319334 5.297538 44 H 9.627784 8.152939 10.338844 8.975350 10.043374 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341312 3.261743 0.000000 34 H 9.973362 2.603376 1.780094 0.000000 35 H 8.249925 3.058834 4.249791 4.735872 0.000000 36 H 9.982309 2.499366 4.712257 4.526215 1.776515 37 H 9.042510 2.476770 4.853558 4.871830 1.774490 38 H 8.699062 4.031752 2.587880 3.459652 3.476232 39 H 10.520372 4.305858 4.524070 4.585745 3.527390 40 H 13.934699 4.492635 6.144181 4.649093 6.449379 41 H 12.998069 5.792899 6.597535 6.122850 5.550078 42 H 11.814044 4.889320 3.590347 2.545345 6.820986 43 H 6.631973 5.145994 4.654054 5.368062 5.917948 44 H 11.022269 6.955344 4.763075 5.185874 7.106257 45 H 4.580463 6.837739 5.915718 7.074729 6.688134 46 H 4.597401 5.567255 4.465443 5.991504 3.809962 47 H 2.673269 8.950975 7.705410 9.117837 8.180188 48 H 2.674341 8.044104 6.678952 8.328861 6.072694 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143793 4.689566 2.417421 0.000000 40 H 4.950465 6.148080 6.050198 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392286 7.163625 4.507817 5.346327 4.632112 43 H 6.816167 5.599041 6.648983 8.330260 9.345328 44 H 7.241571 8.324758 3.667312 4.655990 7.096519 45 H 7.994185 6.725707 7.455427 9.302791 11.180643 46 H 5.517989 4.926193 4.358792 5.995191 9.476972 47 H 9.725444 8.521573 8.815307 10.740902 13.282385 48 H 7.835177 7.203329 6.429911 8.063314 11.906434 41 42 43 44 45 41 H 0.000000 42 H 6.217332 0.000000 43 H 10.471577 7.594981 0.000000 44 H 5.780937 4.164694 9.283711 0.000000 45 H 11.649248 9.216809 2.258566 10.095866 0.000000 46 H 8.464603 7.965472 4.788843 7.408604 4.295500 47 H 13.195292 11.108162 4.705749 11.263802 2.454264 48 H 10.506711 10.117282 6.341163 8.950902 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320640350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3161. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2310 1076. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000516 -0.000002320 -0.000001555 2 9 0.000000329 -0.000001750 -0.000000331 3 9 -0.000000192 0.000000981 0.000000240 4 8 -0.000000225 0.000001090 0.000000495 5 7 0.000000104 -0.000000723 0.000002194 6 7 0.000000018 -0.000000225 -0.000001089 7 7 -0.000000228 0.000000262 0.000002913 8 7 -0.000000048 -0.000000813 0.000004001 9 7 -0.000000308 0.000001856 -0.000000489 10 6 -0.000000029 0.000000050 0.000000130 11 6 0.000000138 -0.000000328 -0.000001202 12 6 0.000000123 -0.000001009 0.000001042 13 6 -0.000000040 0.000000280 0.000000199 14 6 -0.000000064 0.000000814 -0.000002056 15 6 0.000000207 -0.000000742 -0.000001313 16 6 0.000000155 -0.000000598 -0.000000053 17 6 -0.000000301 0.000001442 0.000000398 18 6 0.000000265 -0.000000839 -0.000001193 19 6 0.000000023 -0.000000409 -0.000000093 20 6 -0.000000314 0.000001696 0.000000458 21 6 0.000000072 -0.000001387 0.000003013 22 6 0.000000420 -0.000002069 -0.000001529 23 6 -0.000000136 0.000000757 0.000000265 24 6 0.000000082 -0.000000314 -0.000001086 25 6 -0.000000171 0.000000159 0.000003920 26 6 0.000000261 -0.000000918 -0.000001310 27 6 -0.000000103 0.000000910 -0.000000732 28 6 0.000000123 -0.000000352 -0.000001257 29 6 -0.000000163 0.000001461 -0.000000505 30 6 -0.000000062 0.000000833 -0.000000791 31 6 -0.000000357 0.000001358 -0.000000546 32 1 0.000000257 -0.000001024 -0.000001487 33 1 0.000000155 -0.000001089 0.000001068 34 1 0.000000299 -0.000001847 0.000000765 35 1 -0.000000192 0.000001510 -0.000001807 36 1 -0.000000117 0.000001141 -0.000002053 37 1 0.000000050 0.000000520 -0.000003019 38 1 -0.000000273 0.000001144 0.000001351 39 1 -0.000000422 0.000002160 0.000000600 40 1 0.000000228 -0.000001129 -0.000000223 41 1 -0.000000500 0.000002595 0.000000666 42 1 0.000000282 -0.000002248 0.000002727 43 1 0.000000586 -0.000002797 -0.000001640 44 1 -0.000000383 0.000000882 0.000004616 45 1 0.000000411 -0.000001865 -0.000001593 46 1 -0.000000240 0.000001392 -0.000000542 47 1 0.000000198 -0.000000886 -0.000001320 48 1 -0.000000438 0.000002386 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004616 RMS 0.000001252 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 0.000000021 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 5.00D-12 DEPred=-2.07D-12 R=-2.42D+00 Trust test=-2.42D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-9.27988039D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 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0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-9.301912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709245 2.571366 2 9 0 -3.564337 -1.101396 1.742715 3 9 0 -7.000648 -1.092424 -1.427762 4 8 0 -0.861640 0.273354 -1.259773 5 7 0 -2.120115 2.033935 0.719886 6 7 0 1.546560 -1.026230 0.237131 7 7 0 -1.816573 2.732728 -0.393762 8 7 0 -3.499057 3.732967 0.722386 9 7 0 8.638089 0.955644 -1.671417 10 6 0 -1.551100 -0.214855 -0.139018 11 6 0 -0.886719 -1.567957 0.262909 12 6 0 -1.421564 0.801593 1.018309 13 6 0 -3.028169 -0.455068 -0.473508 14 6 0 -0.802793 -2.519033 -0.932073 15 6 0 0.476097 -1.389245 0.874509 16 6 0 -3.962145 -0.883093 0.470032 17 6 0 -3.505821 -0.255404 -1.770191 18 6 0 2.646863 -0.972222 1.061826 19 6 0 -5.298107 -1.104236 0.181628 20 6 0 -4.838126 -0.464441 -2.111036 21 6 0 -3.125372 2.640806 1.368318 22 6 0 2.399014 -1.310543 2.369018 23 6 0 -5.713726 -0.885737 -1.123082 24 6 0 3.941213 -0.567679 0.495448 25 6 0 -2.673289 3.739748 -0.348523 26 6 0 5.121318 -0.598866 1.252636 27 6 0 4.005428 -0.137066 -0.837316 28 6 0 6.329459 -0.207854 0.701078 29 6 0 5.208913 0.255586 -1.400082 30 6 0 6.380275 0.223308 -0.632151 31 6 0 7.625046 0.627015 -1.205573 32 1 0 -1.531933 -2.012257 1.027360 33 1 0 -0.362469 1.029554 1.164190 34 1 0 -1.834815 0.404879 1.945673 35 1 0 -0.143709 -2.105424 -1.696721 36 1 0 -1.792601 -2.678732 -1.367360 37 1 0 -0.405869 -3.486439 -0.613725 38 1 0 -1.052411 1.228949 -1.322039 39 1 0 -2.797161 0.066059 -2.525139 40 1 0 -5.986650 -1.434926 0.949950 41 1 0 -5.197073 -0.306495 -3.121719 42 1 0 -3.540260 2.262328 2.292256 43 1 0 3.081812 -1.342809 3.205994 44 1 0 -2.693227 4.502187 -1.115125 45 1 0 5.103087 -0.937920 2.283172 46 1 0 3.093035 -0.114506 -1.422635 47 1 0 7.237083 -0.236585 1.294437 48 1 0 5.248660 0.588865 -2.431719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603961 4.267252 6.291342 0.000000 5 N 5.065614 3.600313 6.181110 2.932994 0.000000 6 N 2.560129 5.328574 8.708101 3.119146 4.800226 7 N 5.924159 4.724375 6.524996 2.776759 1.349319 8 N 7.146080 4.941295 6.337876 4.780569 2.188195 9 N 9.347201 12.836935 15.774157 9.533091 11.073391 10 C 3.855026 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094696 6.361182 2.389480 3.834543 12 C 3.663264 2.955944 6.379399 2.404622 1.447652 13 C 5.009697 2.369991 4.134902 2.417159 2.905837 14 C 3.915621 4.097598 6.379210 2.812166 5.019345 15 C 1.747908 4.142674 7.828811 3.018102 4.299115 16 C 5.222581 1.351158 3.588586 3.733996 3.458981 17 C 6.249025 3.613811 3.609941 2.744413 3.655371 18 C 2.535927 6.249744 9.964285 4.387582 5.646059 19 C 6.528530 2.333015 2.342845 4.863910 4.498608 20 C 7.393880 4.108485 2.353237 4.132969 4.652267 21 C 5.946974 3.786414 6.064061 4.199544 1.341379 22 C 1.711330 5.999797 10.139861 5.129203 5.858984 23 C 7.487971 3.588757 1.338551 4.990482 4.983478 24 C 3.976784 7.627176 11.121979 5.182233 6.599884 25 C 7.065162 5.348263 6.575765 4.016010 2.087414 26 C 4.701655 8.713972 12.424580 6.547424 7.723588 27 C 4.970654 8.055298 11.063229 4.902577 6.682844 28 C 6.075740 9.988525 13.527978 7.469164 8.741926 29 C 6.288125 9.417456 12.283781 6.072201 7.833993 30 C 6.762372 10.309711 13.468974 7.269233 8.795624 31 C 8.187135 11.699662 14.728094 8.494225 10.032695 32 H 2.769454 2.339244 6.064698 3.302164 4.100264 33 H 3.272975 3.889421 7.435484 2.587780 2.072560 34 H 3.395206 2.302456 6.348844 3.352500 2.058586 35 H 4.378027 4.953634 6.936578 2.522882 5.184638 36 H 4.785779 3.911471 5.444610 3.097269 5.164600 37 H 3.825261 4.606209 7.062937 3.842025 5.932259 38 H 5.199030 4.597064 6.386038 0.976439 2.440789 39 H 6.456627 4.490666 4.496179 2.321715 3.855012 40 H 6.931663 2.570470 2.607493 5.836679 5.199617 41 H 8.349396 5.192342 2.596162 4.753845 5.450066 42 H 5.850894 3.408403 6.088283 4.873185 2.131038 43 H 2.446997 6.809609 11.099117 6.172996 6.681555 44 H 8.000508 6.350293 7.067622 4.610711 3.128576 45 H 4.433104 8.685796 12.660778 7.042557 7.965578 46 H 4.898830 7.437337 10.140946 3.976986 6.031843 47 H 6.776344 10.845253 14.520875 8.507253 9.645855 48 H 7.111680 9.897060 12.404846 6.229669 8.143690 6 7 8 9 10 6 N 0.000000 7 N 5.083154 0.000000 8 N 6.952962 2.253224 0.000000 9 N 7.606587 10.681310 12.678885 0.000000 10 C 3.224177 2.970457 4.485739 10.370047 0.000000 11 C 2.492986 4.448790 5.927497 10.041521 1.560074 12 C 3.572245 2.424718 3.605066 10.414172 1.545752 13 C 4.664695 3.411212 4.380815 11.812141 1.533402 14 C 3.019099 5.375734 7.006752 10.087134 2.549144 15 C 1.297660 4.884210 6.485526 8.865571 2.552637 16 C 5.515484 4.292293 4.646089 12.912499 2.575000 17 C 5.490908 3.698249 4.703199 12.204546 2.546233 18 C 1.376119 5.980606 7.747668 6.861637 4.431537 19 C 6.845336 5.212911 5.189175 14.208956 3.864437 20 C 6.825959 4.722362 5.238285 13.557960 3.841314 21 C 6.045964 2.196891 1.322757 12.266163 3.592379 22 C 2.313537 6.461592 7.933198 7.770892 4.805640 23 C 7.387941 5.367774 5.444533 14.479846 4.329656 24 C 2.451807 6.695930 8.596783 5.392259 5.540084 25 C 6.392547 1.322913 1.352326 11.723845 4.116076 26 C 3.740693 7.870481 9.662132 4.830556 6.826809 27 C 2.826850 6.506009 8.586450 4.832317 5.600774 28 C 4.874537 8.729464 10.589157 3.508879 7.925214 29 C 4.211454 7.517072 9.613833 3.510406 6.892704 30 C 5.067721 8.575683 10.571361 2.591161 7.958761 31 C 6.462399 9.707586 11.709382 1.162439 9.276202 32 H 3.327737 4.961400 6.080311 10.932574 2.142769 33 H 2.954670 2.728083 4.164351 9.436958 2.158644 34 H 4.049800 3.300329 3.916926 11.093619 2.193286 35 H 2.785939 5.282413 7.155225 9.300041 2.825144 36 H 4.056495 5.498396 6.956214 11.049906 2.763664 37 H 3.254007 6.380949 7.966984 10.131337 3.498595 38 H 3.777763 1.925355 4.054116 9.700646 1.932045 39 H 5.262238 3.551822 4.948261 11.501527 2.706502 40 H 7.577889 6.046854 5.739950 15.048899 4.727423 41 H 7.568123 5.301548 5.829036 13.968109 4.711478 42 H 6.396397 3.225999 2.151504 12.873628 4.000536 43 H 3.357286 7.318636 8.674080 7.742366 5.824540 44 H 7.097026 2.102349 2.148838 11.886385 4.950527 45 H 4.104018 8.277761 9.912120 5.632104 7.118148 46 H 2.444923 5.767978 7.928420 5.652852 4.819308 47 H 5.841531 9.676545 11.460772 3.490060 8.904348 48 H 4.841161 7.659434 9.816125 3.492966 7.220746 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901994 3.869072 2.485099 0.000000 16 C 3.157560 3.097308 1.394913 3.824094 4.485285 17 C 3.565948 3.638282 1.396210 3.623923 4.912810 18 C 3.671426 4.438515 5.901753 4.274153 2.218382 19 C 4.436438 4.399977 2.450151 4.842501 5.822607 20 C 4.739935 4.802972 2.440806 4.679232 6.165202 21 C 4.893585 2.531437 3.603638 6.108199 5.427314 22 C 3.911266 4.569721 6.185961 4.754915 2.436670 23 C 5.068174 5.084809 2.796361 5.178938 6.523634 24 C 4.935945 5.559467 7.037318 5.324584 3.581297 25 C 5.633596 3.473874 4.211656 6.558325 6.141743 26 C 6.165647 6.695185 8.331530 6.599628 4.727129 27 C 5.214503 5.811770 7.050175 5.366724 4.117580 28 C 7.356296 7.822914 9.434298 7.673184 5.973911 29 C 6.576288 7.078839 8.319440 6.637632 5.502615 30 C 7.537835 7.995444 9.434203 7.694599 6.303147 31 C 8.912041 9.317579 10.733024 9.000050 7.713592 32 H 1.094573 2.816028 2.629860 2.151242 2.108007 33 H 2.798965 1.093128 3.462963 4.144957 2.576373 34 H 2.760917 1.090029 2.831261 4.230336 3.115540 35 H 2.163581 4.177924 3.541191 1.090941 2.740127 36 H 2.170765 4.235769 2.696346 1.093023 3.440312 37 H 2.163395 4.699190 4.010653 1.093056 2.718626 38 H 3.219036 2.407516 2.731216 3.776474 3.743808 39 H 3.754065 3.871601 2.129349 3.632914 4.938596 40 H 5.147720 5.083964 3.426217 5.620468 6.463349 41 H 5.623712 5.711581 3.426257 5.385124 7.023322 42 H 5.082383 2.871509 3.911001 6.383685 5.610269 43 H 4.945876 5.446543 7.187398 5.796315 3.496817 44 H 6.481442 4.456800 5.009814 7.273567 6.979415 45 H 6.352651 6.869997 8.599404 6.907759 4.857680 46 H 4.559826 5.213353 6.203705 4.604332 3.708125 47 H 8.296551 8.725035 10.418674 8.649076 6.871382 48 H 7.039586 7.512645 8.569147 6.966208 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636049 6.810996 0.000000 19 C 1.384513 2.782517 7.994668 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731617 4.287541 6.816642 4.489359 4.968097 22 C 6.652308 7.287897 1.372822 8.004556 8.553536 23 C 2.367711 2.385564 8.641803 1.386632 1.385719 24 C 7.909690 7.790311 1.469619 9.260205 9.158669 25 C 4.868454 4.321514 7.245396 5.534881 5.046601 26 C 9.121543 9.147840 2.509727 10.486509 10.512987 27 C 8.108509 7.569882 2.479904 9.409007 8.940804 28 C 10.316319 10.141113 3.778348 11.673629 11.519062 29 C 9.428797 8.737544 3.759335 10.712067 10.097866 30 C 10.459664 9.962891 4.270505 11.781732 11.336341 31 C 11.804705 11.180056 5.699207 13.112186 12.543596 32 H 2.737070 3.848254 4.306414 3.965328 4.814164 33 H 4.134940 4.488024 3.615753 5.466169 5.743747 34 H 2.891698 4.127454 4.771062 4.169373 5.121766 35 H 4.557342 3.838198 4.084241 5.576592 4.990194 36 H 3.362625 2.994981 5.340596 4.143304 3.838145 37 H 4.538617 4.624577 4.295105 5.499225 5.569499 38 H 4.017312 2.902304 4.920629 5.072544 4.221579 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865870 8.646627 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399809 1.084098 42 H 3.659530 4.779502 7.089201 4.344944 5.339355 43 H 7.570611 8.327171 2.219003 8.912169 9.579550 44 H 5.755355 4.870738 7.951404 6.316561 5.500893 45 H 9.244939 9.539857 2.743337 10.612680 10.879383 46 H 7.344962 6.609504 2.665950 8.600260 7.968668 47 H 11.248125 11.171494 4.654609 12.614362 12.548301 48 H 9.768610 8.819940 4.627223 10.996839 10.146701 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034198 8.842611 0.000000 24 C 7.809795 2.537811 9.794828 0.000000 25 C 2.087964 7.656287 5.589214 7.938378 0.000000 26 C 8.860967 3.027165 11.096148 1.402481 9.063287 27 C 7.964276 3.773352 9.752134 1.402074 7.737820 28 C 9.897166 4.409801 12.199401 2.423938 9.886086 29 C 9.100199 4.955240 10.985599 2.424430 8.681835 30 C 10.010170 5.216335 12.154664 2.801100 9.716626 31 C 11.236180 6.621422 13.424532 4.229822 10.792559 32 H 4.930141 4.212458 4.835374 5.685514 6.023397 33 H 3.204907 3.814899 6.126655 4.638971 3.869540 34 H 2.645420 4.587723 5.111644 6.034196 4.133731 35 H 6.388386 4.860814 5.730775 4.884348 6.510180 36 H 6.128433 5.779455 4.318532 6.387740 6.558241 37 H 6.990517 4.636663 5.932659 5.352247 7.578213 38 H 3.678114 5.655551 5.122435 5.609582 3.143102 39 H 4.679321 7.269666 3.373134 7.411562 4.271884 40 H 4.997353 8.505797 2.161842 9.976029 6.280259 41 H 5.756645 9.426391 2.144062 9.831601 5.516538 42 H 1.081222 6.931542 5.128236 8.198164 3.147717 43 H 7.601012 1.080641 9.813833 2.947280 8.460979 44 H 3.133524 8.476910 6.176828 8.503722 1.081383 45 H 9.019522 2.730975 11.340579 2.164020 9.448725 46 H 7.351853 4.035938 8.845539 2.145650 7.018510 47 H 10.754781 5.070998 13.190498 3.407457 10.803981 48 H 9.422056 5.897059 11.138262 3.408126 8.776391 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136426 8.072411 7.514958 8.387775 33 H 5.721145 4.944244 6.821111 6.181813 7.024349 34 H 7.062265 6.492085 8.281294 7.799389 8.611960 35 H 6.220043 4.672082 7.159059 5.857724 7.008471 36 H 7.680657 6.352806 8.737937 7.591606 8.703922 37 H 6.509314 5.543269 7.605424 6.793150 7.733971 38 H 6.934319 5.261433 7.787773 6.337010 7.532070 39 H 8.798637 7.011791 9.683940 8.086958 9.371950 40 H 11.143498 10.233297 12.379587 11.563784 12.577504 41 H 11.211140 9.483313 12.144317 10.562410 11.853844 42 H 9.180968 8.514031 10.297815 9.706101 10.541669 43 H 2.920384 4.319171 4.255578 5.319339 5.297541 44 H 9.627780 8.153025 10.338856 8.975446 10.043431 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341356 3.261745 0.000000 34 H 9.973398 2.603378 1.780094 0.000000 35 H 8.249910 3.058834 4.249795 4.735873 0.000000 36 H 9.982295 2.499365 4.712261 4.526215 1.776515 37 H 9.042476 2.476771 4.853561 4.871833 1.774489 38 H 8.699088 4.031753 2.587877 3.459652 3.476230 39 H 10.520376 4.305862 4.524068 4.585746 3.527381 40 H 13.934710 4.492638 6.144181 4.649095 6.449371 41 H 12.998068 5.792903 6.597532 6.122851 5.550067 42 H 11.814106 4.889316 3.590351 2.545345 6.820979 43 H 6.631976 5.145994 4.654046 5.368058 5.917955 44 H 11.022336 6.955345 4.763076 5.185874 7.106252 45 H 4.580463 6.837745 5.915689 7.074708 6.688160 46 H 4.597401 5.567249 4.465540 5.991574 3.809907 47 H 2.673270 8.950977 7.705405 9.117835 8.180201 48 H 2.674341 8.044098 6.679037 8.328927 6.072649 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977425 4.811924 0.000000 39 H 3.143798 4.689566 2.417420 0.000000 40 H 4.950457 6.148081 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772281 2.500856 4.298288 42 H 6.392275 7.163621 4.507815 5.346316 4.632095 43 H 6.816170 5.599047 6.648972 8.330253 9.345332 44 H 7.241570 8.324756 3.667312 4.655982 7.096512 45 H 7.994205 6.725738 7.455401 9.302781 11.180642 46 H 5.517947 4.926113 4.358866 5.995208 9.476990 47 H 9.725453 8.521581 8.815296 10.740894 13.282387 48 H 7.835139 7.203257 6.429976 8.063330 11.906452 41 42 43 44 45 41 H 0.000000 42 H 6.217316 0.000000 43 H 10.471573 7.594983 0.000000 44 H 5.780924 4.164694 9.283702 0.000000 45 H 11.649242 9.216784 2.258559 10.095826 0.000000 46 H 8.464610 7.965573 4.788848 7.408728 4.295500 47 H 13.195285 11.108165 4.705747 11.263792 2.454263 48 H 10.506717 10.117388 6.341168 8.951038 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758249 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7316156743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2540. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 3448 3150. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000440 -0.000002224 -0.000001622 2 9 0.000000370 -0.000001730 -0.000000383 3 9 -0.000000080 0.000001000 0.000000305 4 8 -0.000000178 0.000001041 0.000000439 5 7 0.000000060 -0.000000761 0.000002145 6 7 0.000000209 0.000000023 -0.000001192 7 7 -0.000000084 0.000000213 0.000002688 8 7 -0.000000028 -0.000000738 0.000004098 9 7 -0.000000179 0.000001907 -0.000000517 10 6 0.000000105 0.000000118 0.000000026 11 6 0.000000065 -0.000000272 -0.000001103 12 6 0.000000165 -0.000000922 0.000001127 13 6 -0.000000073 0.000000291 0.000000119 14 6 -0.000000017 0.000000712 -0.000002129 15 6 0.000000161 -0.000000984 -0.000001164 16 6 -0.000000022 -0.000000693 0.000000046 17 6 -0.000000337 0.000001427 0.000000375 18 6 0.000000103 -0.000000916 -0.000001286 19 6 0.000000244 -0.000000387 0.000000090 20 6 -0.000000326 0.000001683 0.000000517 21 6 0.000000002 -0.000001330 0.000003071 22 6 0.000000532 -0.000002108 -0.000001467 23 6 -0.000000322 0.000000766 -0.000000006 24 6 0.000000122 -0.000000254 -0.000001081 25 6 -0.000000261 0.000000070 0.000004078 26 6 0.000000219 -0.000001003 -0.000001227 27 6 -0.000000163 0.000000935 -0.000000751 28 6 0.000000210 -0.000000392 -0.000001062 29 6 -0.000000294 0.000001482 -0.000000583 30 6 -0.000000033 0.000000853 -0.000000819 31 6 -0.000000435 0.000001324 -0.000000559 32 1 0.000000207 -0.000000948 -0.000001498 33 1 0.000000143 -0.000001107 0.000001098 34 1 0.000000290 -0.000001890 0.000000715 35 1 -0.000000195 0.000001531 -0.000001788 36 1 -0.000000110 0.000001170 -0.000002038 37 1 0.000000014 0.000000541 -0.000002975 38 1 -0.000000284 0.000001151 0.000001389 39 1 -0.000000406 0.000002136 0.000000642 40 1 0.000000171 -0.000001132 -0.000000253 41 1 -0.000000518 0.000002586 0.000000662 42 1 0.000000271 -0.000002261 0.000002710 43 1 0.000000580 -0.000002799 -0.000001662 44 1 -0.000000334 0.000000840 0.000004589 45 1 0.000000411 -0.000001875 -0.000001672 46 1 -0.000000217 0.000001399 -0.000000500 47 1 0.000000232 -0.000000890 -0.000001347 48 1 -0.000000429 0.000002413 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004589 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000041 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -1.29D-10 DEPred=-9.30D-12 R= 1.38D+01 Trust test= 1.38D+01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.58174039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 -0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 0.00000 -0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13334 0.00000 0.00000 -0.00001 -0.00001 3.13333 D5 -2.80375 0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 -0.00000 0.00000 -0.00000 -0.00000 -0.72375 D7 1.39851 0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10328 0.00000 0.00000 0.00001 0.00001 3.10329 D9 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 0.00000 0.00000 0.00001 0.00001 -0.98960 D11 1.09527 0.00000 0.00000 0.00001 0.00001 1.09528 D12 -3.12681 0.00000 0.00000 0.00001 0.00001 -3.12680 D13 2.10344 0.00000 0.00000 0.00002 0.00002 2.10345 D14 -2.09486 0.00000 0.00000 0.00002 0.00002 -2.09485 D15 -0.03376 0.00000 0.00000 0.00002 0.00002 -0.03374 D16 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00619 D17 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D18 -3.10327 -0.00000 0.00000 -0.00001 -0.00001 -3.10328 D19 0.04557 -0.00000 0.00000 -0.00001 -0.00001 0.04556 D20 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00668 D21 -3.12327 0.00000 0.00000 0.00000 0.00000 -3.12327 D22 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D23 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D24 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D27 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D30 -0.91556 0.00000 0.00000 0.00001 0.00001 -0.91555 D31 1.25025 -0.00000 0.00000 0.00001 0.00001 1.25025 D32 -2.98394 0.00000 0.00000 0.00001 0.00001 -2.98393 D33 -2.98616 0.00000 0.00000 0.00000 0.00000 -2.98615 D34 -0.82035 -0.00000 0.00000 0.00000 0.00000 -0.82035 D35 1.22865 0.00000 0.00000 0.00000 0.00000 1.22866 D36 1.18096 0.00000 0.00000 0.00001 0.00001 1.18097 D37 -2.93641 0.00000 0.00000 0.00001 0.00001 -2.93641 D38 -0.88741 0.00000 0.00000 0.00001 0.00001 -0.88741 D39 1.16969 0.00000 0.00000 -0.00000 -0.00000 1.16969 D40 -0.91473 0.00000 0.00000 -0.00000 -0.00000 -0.91474 D41 -3.01566 0.00000 0.00000 -0.00000 -0.00000 -3.01566 D42 -3.06226 0.00000 0.00000 -0.00000 -0.00000 -3.06226 D43 1.13650 0.00000 0.00000 -0.00000 -0.00000 1.13650 D44 -0.96442 0.00000 0.00000 -0.00000 -0.00000 -0.96442 D45 -0.95673 -0.00000 0.00000 -0.00000 -0.00000 -0.95674 D46 -3.04116 -0.00000 0.00000 -0.00001 -0.00001 -3.04116 D47 1.14110 -0.00000 0.00000 -0.00001 -0.00001 1.14110 D48 -3.09023 -0.00000 0.00000 -0.00000 -0.00000 -3.09024 D49 0.05674 -0.00000 0.00000 0.00000 0.00000 0.05674 D50 1.13269 -0.00000 0.00000 -0.00000 -0.00000 1.13268 D51 -2.00353 -0.00000 0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 0.00000 0.00000 0.00000 0.00000 -0.97995 D53 2.16702 0.00000 0.00000 0.00000 0.00000 2.16703 D54 1.12569 0.00000 0.00000 0.00001 0.00001 1.12570 D55 -0.97618 0.00000 0.00000 0.00001 0.00001 -0.97617 D56 -3.06617 0.00000 0.00000 0.00001 0.00001 -3.06616 D57 -1.06771 0.00000 0.00000 0.00001 0.00001 -1.06770 D58 3.11360 0.00000 0.00000 0.00001 0.00001 3.11361 D59 1.02361 0.00000 0.00000 0.00001 0.00001 1.02362 D60 -3.11752 -0.00000 0.00000 0.00001 0.00001 -3.11751 D61 1.06379 -0.00000 0.00000 0.00001 0.00001 1.06379 D62 -1.02620 0.00000 0.00000 0.00001 0.00001 -1.02619 D63 1.92717 0.00000 0.00000 0.00003 0.00003 1.92720 D64 -1.24113 0.00000 0.00000 0.00003 0.00003 -1.24110 D65 -2.17872 0.00000 0.00000 0.00003 0.00003 -2.17869 D66 0.93617 0.00000 0.00000 0.00003 0.00003 0.93620 D67 -0.11113 0.00000 0.00000 0.00003 0.00003 -0.11110 D68 3.00376 0.00000 0.00000 0.00003 0.00003 3.00379 D69 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D70 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D71 3.13621 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D74 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 -0.00000 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0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00001 0.00001 -3.12992 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14008 D109 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 -0.00001 -0.00001 3.13215 D112 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.995443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709293 2.571363 2 9 0 -3.564330 -1.101369 1.742728 3 9 0 -7.000662 -1.092413 -1.427727 4 8 0 -0.861640 0.273314 -1.259797 5 7 0 -2.120082 2.033936 0.719848 6 7 0 1.546549 -1.026236 0.237137 7 7 0 -1.816541 2.732707 -0.393814 8 7 0 -3.498988 3.732997 0.722347 9 7 0 8.638057 0.955738 -1.671385 10 6 0 -1.551097 -0.214872 -0.139031 11 6 0 -0.886728 -1.567974 0.262914 12 6 0 -1.421545 0.801588 1.018283 13 6 0 -3.028171 -0.455077 -0.473508 14 6 0 -0.802811 -2.519068 -0.932054 15 6 0 0.476090 -1.389267 0.874512 16 6 0 -3.962144 -0.883081 0.470045 17 6 0 -3.505829 -0.255428 -1.770190 18 6 0 2.646855 -0.972240 1.061828 19 6 0 -5.298110 -1.104217 0.181652 20 6 0 -4.838139 -0.464460 -2.111024 21 6 0 -3.125316 2.640836 1.368287 22 6 0 2.399013 -1.310585 2.369015 23 6 0 -5.713736 -0.885733 -1.123059 24 6 0 3.941201 -0.567677 0.495455 25 6 0 -2.673236 3.739746 -0.348574 26 6 0 5.121318 -0.598936 1.252619 27 6 0 4.005396 -0.136972 -0.837281 28 6 0 6.329455 -0.207900 0.701067 29 6 0 5.208877 0.255704 -1.400040 30 6 0 6.380252 0.223356 -0.632132 31 6 0 7.625018 0.627089 -1.205547 32 1 0 -1.531947 -2.012257 1.027371 33 1 0 -0.362447 1.029537 1.164158 34 1 0 -1.834797 0.404889 1.945653 35 1 0 -0.143717 -2.105479 -1.696705 36 1 0 -1.792619 -2.678758 -1.367344 37 1 0 -0.405902 -3.486476 -0.613690 38 1 0 -1.052401 1.228910 -1.322074 39 1 0 -2.797171 0.066017 -2.525147 40 1 0 -5.986652 -1.434890 0.949983 41 1 0 -5.197091 -0.306526 -3.121707 42 1 0 -3.540199 2.262378 2.292237 43 1 0 3.081813 -1.342858 3.205989 44 1 0 -2.693169 4.502174 -1.115187 45 1 0 5.103101 -0.938069 2.283129 46 1 0 3.092993 -0.114360 -1.422581 47 1 0 7.237090 -0.236687 1.294407 48 1 0 5.248610 0.589056 -2.431654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603981 4.267252 6.291343 0.000000 5 N 5.065643 3.600316 6.181116 2.932996 0.000000 6 N 2.560129 5.328559 8.708098 3.119137 4.800192 7 N 5.924189 4.724375 6.525000 2.776757 1.349319 8 N 7.146107 4.941310 6.337911 4.780576 2.188195 9 N 9.347199 12.836904 15.774150 9.533066 11.073304 10 C 3.855042 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094693 6.361180 2.389481 3.834541 12 C 3.663292 2.955943 6.379400 2.404624 1.447652 13 C 5.009705 2.369991 4.134902 2.417160 2.905841 14 C 3.915605 4.097599 6.379216 2.812165 5.019345 15 C 1.747907 4.142666 7.828809 3.018108 4.299110 16 C 5.222583 1.351158 3.588585 3.733997 3.458986 17 C 6.249034 3.613811 3.609941 2.744414 3.655377 18 C 2.535926 6.249729 9.964281 4.387583 5.646036 19 C 6.528529 2.333015 2.342845 4.863911 4.498613 20 C 7.393884 4.108485 2.353237 4.132970 4.652274 21 C 5.946999 3.786428 6.064086 4.199550 1.341379 22 C 1.711330 5.999789 10.139858 5.129217 5.858992 23 C 7.487971 3.588757 1.338550 4.990483 4.983485 24 C 3.976784 7.627156 11.121975 5.182225 6.599840 25 C 7.065190 5.348270 6.575785 4.016013 2.087413 26 C 4.701655 8.713962 12.424580 6.547431 7.723583 27 C 4.970652 8.055263 11.063219 4.902540 6.682737 28 C 6.075740 9.988510 13.527976 7.469164 8.741902 29 C 6.288123 9.417420 12.283770 6.072162 7.833879 30 C 6.762370 10.309683 13.468967 7.269213 8.795551 31 C 8.187134 11.699632 14.728087 8.494202 10.032613 32 H 2.769452 2.339237 6.064690 3.302164 4.100262 33 H 3.273005 3.889417 7.435485 2.587784 2.072561 34 H 3.395231 2.302450 6.348839 3.352500 2.058586 35 H 4.378009 4.953638 6.936595 2.522887 5.184641 36 H 4.785768 3.911479 5.444617 3.097259 5.164599 37 H 3.825234 4.606203 7.062935 3.842027 5.932258 38 H 5.199056 4.597064 6.386040 0.976439 2.440790 39 H 6.456637 4.490666 4.496179 2.321715 3.855016 40 H 6.931660 2.570471 2.607491 5.836680 5.199623 41 H 8.349401 5.192342 2.596162 4.753846 5.450073 42 H 5.850916 3.408422 6.088313 4.873192 2.131038 43 H 2.446998 6.809602 11.099115 6.173013 6.681568 44 H 8.000537 6.350299 7.067643 4.610712 3.128575 45 H 4.433103 8.685796 12.660780 7.042578 7.965615 46 H 4.898827 7.437292 10.140931 3.976922 6.031693 47 H 6.776345 10.845245 14.520876 8.507261 9.645854 48 H 7.111678 9.897015 12.404832 6.229615 8.143541 6 7 8 9 10 6 N 0.000000 7 N 5.083122 0.000000 8 N 6.952925 2.253224 0.000000 9 N 7.606587 10.681219 12.678761 0.000000 10 C 3.224163 2.970454 4.485746 10.370019 0.000000 11 C 2.492987 4.448787 5.927501 10.041522 1.560074 12 C 3.572214 2.424718 3.605066 10.414109 1.545752 13 C 4.664687 3.411212 4.380833 11.812121 1.533402 14 C 3.019113 5.375732 7.006763 10.087164 2.549144 15 C 1.297660 4.884208 6.485521 8.865571 2.552638 16 C 5.515473 4.292294 4.646111 12.912477 2.575000 17 C 5.490905 3.698251 4.703225 12.204535 2.546234 18 C 1.376119 5.980588 7.747638 6.861637 4.431531 19 C 6.845328 5.212913 5.189203 14.208938 3.864438 20 C 6.825958 4.722366 5.238316 13.557954 3.841315 21 C 6.045928 2.196891 1.322757 12.266056 3.592387 22 C 2.313537 6.461604 7.933199 7.770890 4.805647 23 C 7.387937 5.367777 5.444565 14.479836 4.329657 24 C 2.451807 6.695889 8.596725 5.392258 5.540070 25 C 6.392513 1.322913 1.352326 11.723731 4.116079 26 C 3.740690 7.870482 9.662118 4.830555 6.826809 27 C 2.826852 6.505896 8.586320 4.832318 5.600735 28 C 4.874535 8.729444 10.589118 3.508878 7.925207 29 C 4.211456 7.516950 9.613688 3.510407 6.892665 30 C 5.067721 8.575608 10.571262 2.591161 7.958736 31 C 6.462399 9.707501 11.709268 1.162439 9.276175 32 H 3.327739 4.961396 6.080315 10.932578 2.142768 33 H 2.954630 2.728086 4.164347 9.436886 2.158644 34 H 4.049772 3.300329 3.916926 11.093560 2.193284 35 H 2.785948 5.282415 7.155240 9.300067 2.825148 36 H 4.056505 5.498390 6.956227 11.049932 2.763661 37 H 3.254036 6.380947 7.966992 10.131396 3.498595 38 H 3.777746 1.925353 4.054120 9.700599 1.932044 39 H 5.262236 3.551824 4.948283 11.501520 2.706501 40 H 7.577880 6.046857 5.739978 15.048880 4.727425 41 H 7.568124 5.301552 5.829069 13.968109 4.711479 42 H 6.396360 3.225999 2.151505 12.873520 4.000545 43 H 3.357286 7.318654 8.674084 7.742362 5.824549 44 H 7.096993 2.102348 2.148838 11.886264 4.950528 45 H 4.104012 8.277806 9.912156 5.632104 7.118161 46 H 2.444927 5.767814 7.928246 5.652853 4.819250 47 H 5.841529 9.676551 11.460760 3.490058 8.904350 48 H 4.841164 7.659269 9.815934 3.492967 7.220695 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900436 3.069617 0.000000 15 C 1.504414 2.901989 3.869072 2.485099 0.000000 16 C 3.157557 3.097309 1.394914 3.824098 4.485281 17 C 3.565948 3.638284 1.396210 3.623927 4.912812 18 C 3.671426 4.438495 5.901748 4.274159 2.218382 19 C 4.436436 4.399977 2.450150 4.842505 5.822602 20 C 4.739934 4.802973 2.440806 4.679237 6.165203 21 C 4.893589 2.531437 3.603654 6.108208 5.427308 22 C 3.911266 4.569728 6.185964 4.754909 2.436670 23 C 5.068173 5.084811 2.796362 5.178943 6.523633 24 C 4.935946 5.559431 7.037308 5.324598 3.581296 25 C 5.633597 3.473873 4.211666 6.558330 6.141740 26 C 6.165644 6.695181 8.331530 6.599622 4.727128 27 C 5.214506 5.811687 7.050148 5.366770 4.117582 28 C 7.356295 7.822896 9.434294 7.673187 5.973910 29 C 6.576292 7.078754 8.319413 6.637677 5.502616 30 C 7.537836 7.995390 9.434186 7.694624 6.303147 31 C 8.912042 9.317519 10.733005 9.000077 7.713592 32 H 1.094573 2.816025 2.629854 2.151243 2.108008 33 H 2.798960 1.093128 3.462964 4.144952 2.576365 34 H 2.760912 1.090029 2.831258 4.230333 3.115532 35 H 2.163581 4.177923 3.541202 1.090941 2.740123 36 H 2.170765 4.235767 2.696347 1.093023 3.440312 37 H 2.163395 4.699187 4.010651 1.093055 2.718628 38 H 3.219036 2.407517 2.731217 3.776473 3.743812 39 H 3.754065 3.871602 2.129349 3.632916 4.938600 40 H 5.147718 5.083965 3.426218 5.620473 6.463344 41 H 5.623712 5.711583 3.426258 5.385130 7.023324 42 H 5.082387 2.871508 3.911020 6.383696 5.610262 43 H 4.945876 5.446554 7.187403 5.796307 3.496818 44 H 6.481442 4.456799 5.009822 7.273571 6.979412 45 H 6.352645 6.870025 8.599413 6.907731 4.857675 46 H 4.559832 5.213236 6.203667 4.604403 3.708127 47 H 8.296548 8.725034 10.418676 8.649069 6.871381 48 H 7.039591 7.512536 8.569111 6.966271 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636040 6.810996 0.000000 19 C 1.384513 2.782517 7.994660 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731637 4.287561 6.816612 4.489383 4.968122 22 C 6.652305 7.287904 1.372822 8.004551 8.553540 23 C 2.367712 2.385564 8.641799 1.386633 1.385719 24 C 7.909677 7.790308 1.469619 9.260194 9.158667 25 C 4.868465 4.321530 7.245372 5.534896 5.046621 26 C 9.121538 9.147844 2.509727 10.486504 10.512991 27 C 8.108482 7.569866 2.479903 9.408986 8.940793 28 C 10.316311 10.141114 3.778348 11.673622 11.519064 29 C 9.428769 8.737527 3.759335 10.712045 10.097854 30 C 10.459644 9.962882 4.270504 11.781716 11.336336 31 C 11.804683 11.180045 5.699206 13.112169 12.543590 32 H 2.737062 3.848248 4.306415 3.965320 4.814157 33 H 4.134940 4.488028 3.615727 5.466168 5.743750 34 H 2.891694 4.127452 4.771041 4.169369 5.121763 35 H 4.557351 3.838214 4.084241 5.576605 4.990211 36 H 3.362632 2.994979 5.340600 4.143312 3.838147 37 H 4.538613 4.624577 4.295121 5.499220 5.569499 38 H 4.017313 2.902306 4.920625 5.072545 4.221582 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646617 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659554 4.779524 7.089167 4.344972 5.339382 43 H 7.570609 8.327179 2.219003 8.912165 9.579554 44 H 5.755365 4.870752 7.951381 6.316575 5.500912 45 H 9.244943 9.539868 2.743335 10.612681 10.879391 46 H 7.344925 6.609477 2.665949 8.600232 7.968650 47 H 11.248122 11.171500 4.654609 12.614359 12.548306 48 H 9.768574 8.819915 4.627223 10.996810 10.146684 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034224 8.842611 0.000000 24 C 7.809741 2.537811 9.794822 0.000000 25 C 2.087964 7.656294 5.589233 7.938328 0.000000 26 C 8.860953 3.027166 11.096148 1.402481 9.063281 27 C 7.964158 3.773350 9.752120 1.402074 7.737694 28 C 9.897130 4.409801 12.199399 2.423938 9.886056 29 C 9.100069 4.955237 10.985584 2.424430 8.681695 30 C 10.010081 5.216333 12.154655 2.801100 9.716534 31 C 11.236080 6.621420 13.424522 4.229821 10.792454 32 H 4.930144 4.212457 4.835366 5.685516 6.023396 33 H 3.204903 3.814906 6.126656 4.638926 3.869539 34 H 2.645420 4.587726 5.111640 6.034162 4.133730 35 H 6.388397 4.860803 5.730791 4.884357 6.510190 36 H 6.128445 5.779451 4.318538 6.387751 6.558244 37 H 6.990522 4.636656 5.932657 5.352279 7.578217 38 H 3.678118 5.655567 5.122437 5.609563 3.143104 39 H 4.679338 7.269675 3.373134 7.411562 4.271898 40 H 4.997375 8.505791 2.161841 9.976017 6.280273 41 H 5.756669 9.426397 2.144062 9.831603 5.516559 42 H 1.081222 6.931536 5.128266 8.198108 3.147717 43 H 7.601015 1.080640 9.813832 2.947278 8.460991 44 H 3.133524 8.476919 6.176846 8.503671 1.081383 45 H 9.019553 2.730978 11.340583 2.164020 9.448768 46 H 7.351695 4.035934 8.845519 2.145650 7.018334 47 H 10.754769 5.070999 13.190500 3.407457 10.803979 48 H 9.421889 5.897056 11.138243 3.408125 8.776201 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136432 8.072411 7.514964 8.387778 33 H 5.721139 4.944143 6.821089 6.181713 7.024284 34 H 7.062259 6.492010 8.281275 7.799311 8.611908 35 H 6.220030 4.672127 7.159055 5.857768 7.008492 36 H 7.680651 6.352843 8.737937 7.591645 8.703943 37 H 6.509314 5.543349 7.605438 6.793232 7.734021 38 H 6.934326 5.261366 7.787768 6.336940 7.532031 39 H 8.798645 7.011777 9.683945 8.086943 9.371945 40 H 11.143492 10.233276 12.379578 11.563761 12.577487 41 H 11.211146 9.483307 12.144323 10.562405 11.853844 42 H 9.180948 8.513916 10.297775 9.705976 10.541579 43 H 2.920386 4.319166 4.255578 5.319333 5.297537 44 H 9.627775 8.152895 10.338826 8.975298 10.043336 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787854 0.000000 33 H 8.341286 3.261741 0.000000 34 H 9.973341 2.603374 1.780094 0.000000 35 H 8.249933 3.058834 4.249789 4.735871 0.000000 36 H 9.982318 2.499367 4.712255 4.526213 1.776515 37 H 9.042532 2.476769 4.853556 4.871827 1.774490 38 H 8.699044 4.031752 2.587882 3.459652 3.476235 39 H 10.520369 4.305857 4.524072 4.585744 3.527397 40 H 13.934691 4.492631 6.144181 4.649091 6.449383 41 H 12.998068 5.792897 6.597536 6.122848 5.550086 42 H 11.814005 4.889322 3.590344 2.545345 6.820991 43 H 6.631972 5.145994 4.654059 5.368066 5.917942 44 H 11.022225 6.955344 4.763075 5.185873 7.106261 45 H 4.580463 6.837739 5.915723 7.074734 6.688125 46 H 4.597401 5.567257 4.465398 5.991472 3.809985 47 H 2.673269 8.950976 7.705404 9.117833 8.180186 48 H 2.674341 8.044106 6.678910 8.328829 6.072714 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977416 4.811926 0.000000 39 H 3.143791 4.689567 2.417421 0.000000 40 H 4.950468 6.148077 6.050199 4.949954 0.000000 41 H 4.505075 6.273573 4.772284 2.500857 4.298288 42 H 6.392292 7.163627 4.507819 5.346333 4.632124 43 H 6.816164 5.599036 6.648991 8.330264 9.345325 44 H 7.241571 8.324759 3.667312 4.655995 7.096526 45 H 7.994179 6.725701 7.455434 9.302795 11.180641 46 H 5.518006 4.926230 4.358758 5.995183 9.476962 47 H 9.725444 8.521578 8.815306 10.740904 13.282382 48 H 7.835194 7.203365 6.429878 8.063306 11.906424 41 42 43 44 45 41 H 0.000000 42 H 6.217343 0.000000 43 H 10.471580 7.594980 0.000000 44 H 5.780946 4.164694 9.283716 0.000000 45 H 11.649251 9.216809 2.258568 10.095872 0.000000 46 H 8.464599 7.965424 4.788841 7.408546 4.295499 47 H 13.195294 11.108147 4.705750 11.263791 2.454265 48 H 10.506707 10.117228 6.341161 8.950834 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758237 0.0626004 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7323670835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000001 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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1621 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1286 575. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000558 -0.000002458 -0.000001573 2 9 0.000000275 -0.000001779 -0.000000211 3 9 -0.000000303 0.000000962 0.000000184 4 8 -0.000000279 0.000001084 0.000000500 5 7 -0.000000009 -0.000000747 0.000002409 6 7 -0.000000100 -0.000000413 -0.000001033 7 7 -0.000000294 0.000000387 0.000003113 8 7 -0.000000061 -0.000000924 0.000004037 9 7 -0.000000476 0.000001792 -0.000000439 10 6 -0.000000132 -0.000000054 0.000000317 11 6 0.000000176 -0.000000337 -0.000001328 12 6 0.000000122 -0.000001121 0.000000972 13 6 -0.000000020 0.000000295 0.000000145 14 6 -0.000000079 0.000000903 -0.000002015 15 6 0.000000243 -0.000000517 -0.000001336 16 6 0.000000252 -0.000000503 -0.000000208 17 6 -0.000000222 0.000001455 0.000000496 18 6 0.000000359 -0.000000839 -0.000001197 19 6 -0.000000160 -0.000000431 -0.000000220 20 6 -0.000000332 0.000001703 0.000000406 21 6 0.000000234 -0.000001471 0.000002917 22 6 0.000000327 -0.000001985 -0.000001497 23 6 0.000000051 0.000000759 0.000000498 24 6 0.000000098 -0.000000355 -0.000001086 25 6 -0.000000140 0.000000286 0.000003620 26 6 0.000000276 -0.000000853 -0.000001379 27 6 -0.000000091 0.000000888 -0.000000708 28 6 0.000000010 -0.000000367 -0.000001294 29 6 -0.000000133 0.000001445 -0.000000480 30 6 -0.000000149 0.000000817 -0.000000762 31 6 -0.000000082 0.000001450 -0.000000634 32 1 0.000000329 -0.000001090 -0.000001481 33 1 0.000000141 -0.000001057 0.000001052 34 1 0.000000326 -0.000001807 0.000000772 35 1 -0.000000200 0.000001484 -0.000001814 36 1 -0.000000111 0.000001121 -0.000002056 37 1 0.000000077 0.000000498 -0.000003057 38 1 -0.000000267 0.000001136 0.000001349 39 1 -0.000000432 0.000002170 0.000000558 40 1 0.000000279 -0.000001128 -0.000000196 41 1 -0.000000488 0.000002602 0.000000652 42 1 0.000000315 -0.000002200 0.000002690 43 1 0.000000602 -0.000002785 -0.000001620 44 1 -0.000000430 0.000000956 0.000004607 45 1 0.000000421 -0.000001871 -0.000001538 46 1 -0.000000245 0.000001402 -0.000000579 47 1 0.000000206 -0.000000890 -0.000001291 48 1 -0.000000444 0.000002389 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004607 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000057 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= 1.58D-10 DEPred=-2.00D-11 R=-7.93D+00 Trust test=-7.93D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.42909098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40971 0.59029 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 -0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R32 2.59426 0.00000 -0.00000 0.00000 0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 -0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 -0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 0.00000 -0.00000 1.92523 A15 1.94056 0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 -0.00000 0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 0.00000 0.00000 -0.00000 0.00000 1.94539 A26 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 -0.00000 0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 -0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 -0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 -0.00000 0.00000 1.92059 A33 1.90007 -0.00000 -0.00000 0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 0.00000 -0.00000 1.89180 A36 1.98246 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0.00000 1.92752 A55 2.14395 -0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 0.00000 -0.00000 0.00000 1.92226 A58 2.10757 -0.00000 -0.00000 0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 -0.00000 0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 -0.00000 -0.00000 0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 -0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A68 2.15755 0.00000 -0.00000 0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 -0.00000 -0.00000 0.00000 -0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 0.00000 2.10944 A73 2.07260 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.698027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709265 2.571365 2 9 0 -3.564334 -1.101385 1.742720 3 9 0 -7.000654 -1.092419 -1.427748 4 8 0 -0.861640 0.273337 -1.259783 5 7 0 -2.120101 2.033935 0.719871 6 7 0 1.546556 -1.026233 0.237133 7 7 0 -1.816560 2.732719 -0.393783 8 7 0 -3.499028 3.732979 0.722370 9 7 0 8.638076 0.955683 -1.671404 10 6 0 -1.551098 -0.214862 -0.139023 11 6 0 -0.886723 -1.567964 0.262911 12 6 0 -1.421556 0.801591 1.018298 13 6 0 -3.028170 -0.455072 -0.473508 14 6 0 -0.802801 -2.519048 -0.932065 15 6 0 0.476094 -1.389255 0.874510 16 6 0 -3.962145 -0.883088 0.470038 17 6 0 -3.505824 -0.255414 -1.770191 18 6 0 2.646860 -0.972230 1.061827 19 6 0 -5.298108 -1.104228 0.181637 20 6 0 -4.838132 -0.464449 -2.111032 21 6 0 -3.125348 2.640818 1.368306 22 6 0 2.399014 -1.310561 2.369017 23 6 0 -5.713730 -0.885735 -1.123073 24 6 0 3.941208 -0.567678 0.495451 25 6 0 -2.673267 3.739747 -0.348544 26 6 0 5.121318 -0.598894 1.252630 27 6 0 4.005415 -0.137028 -0.837302 28 6 0 6.329457 -0.207872 0.701073 29 6 0 5.208898 0.255634 -1.400065 30 6 0 6.380265 0.223328 -0.632143 31 6 0 7.625034 0.627046 -1.205562 32 1 0 -1.531939 -2.012257 1.027365 33 1 0 -0.362460 1.029547 1.164177 34 1 0 -1.834807 0.404883 1.945665 35 1 0 -0.143712 -2.105447 -1.696715 36 1 0 -1.792608 -2.678742 -1.367354 37 1 0 -0.405883 -3.486455 -0.613711 38 1 0 -1.052407 1.228933 -1.322053 39 1 0 -2.797165 0.066041 -2.525142 40 1 0 -5.986651 -1.434911 0.949964 41 1 0 -5.197080 -0.306508 -3.121714 42 1 0 -3.540234 2.262349 2.292249 43 1 0 3.081813 -1.342830 3.205992 44 1 0 -2.693203 4.502181 -1.115150 45 1 0 5.103092 -0.937980 2.283154 46 1 0 3.093018 -0.114447 -1.422613 47 1 0 7.237085 -0.236626 1.294425 48 1 0 5.248639 0.588943 -2.431692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603969 4.267252 6.291342 0.000000 5 N 5.065626 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328568 8.708100 3.119142 4.800212 7 N 5.924172 4.724375 6.524997 2.776758 1.349319 8 N 7.146091 4.941301 6.337890 4.780572 2.188195 9 N 9.347200 12.836923 15.774154 9.533081 11.073355 10 C 3.855032 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663276 2.955943 6.379400 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417160 2.905839 14 C 3.915614 4.097598 6.379213 2.812165 5.019345 15 C 1.747908 4.142671 7.828810 3.018104 4.299113 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249029 3.613811 3.609941 2.744413 3.655373 18 C 2.535926 6.249738 9.964283 4.387583 5.646050 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652270 21 C 5.946984 3.786420 6.064071 4.199547 1.341379 22 C 1.711330 5.999794 10.139860 5.129209 5.858987 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627168 11.121977 5.182230 6.599865 25 C 7.065174 5.348265 6.575772 4.016011 2.087414 26 C 4.701655 8.713968 12.424580 6.547426 7.723585 27 C 4.970653 8.055284 11.063225 4.902562 6.682800 28 C 6.075740 9.988519 13.527977 7.469164 8.741916 29 C 6.288125 9.417442 12.283777 6.072185 7.833946 30 C 6.762371 10.309700 13.468971 7.269225 8.795594 31 C 8.187135 11.699650 14.728091 8.494215 10.032661 32 H 2.769453 2.339242 6.064695 3.302164 4.100263 33 H 3.272987 3.889419 7.435484 2.587782 2.072560 34 H 3.395216 2.302453 6.348842 3.352500 2.058586 35 H 4.378019 4.953636 6.936585 2.522884 5.184639 36 H 4.785774 3.911474 5.444613 3.097264 5.164600 37 H 3.825250 4.606207 7.062937 3.842026 5.932258 38 H 5.199041 4.597064 6.386038 0.976439 2.440789 39 H 6.456631 4.490666 4.496179 2.321715 3.855014 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450069 42 H 5.850903 3.408411 6.088296 4.873188 2.131038 43 H 2.446998 6.809606 11.099116 6.173003 6.681560 44 H 8.000520 6.350295 7.067630 4.610712 3.128576 45 H 4.433103 8.685796 12.660779 7.042566 7.965592 46 H 4.898829 7.437319 10.140940 3.976960 6.031781 47 H 6.776344 10.845250 14.520876 8.507256 9.645854 48 H 7.111680 9.897042 12.404841 6.229647 8.143629 6 7 8 9 10 6 N 0.000000 7 N 5.083141 0.000000 8 N 6.952947 2.253224 0.000000 9 N 7.606587 10.681272 12.678833 0.000000 10 C 3.224171 2.970456 4.485742 10.370035 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572232 2.424718 3.605066 10.414146 1.545752 13 C 4.664692 3.411212 4.380823 11.812132 1.533402 14 C 3.019105 5.375733 7.006757 10.087146 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646098 12.912490 2.575000 17 C 5.490907 3.698250 4.703210 12.204541 2.546233 18 C 1.376119 5.980599 7.747655 6.861637 4.431535 19 C 6.845333 5.212912 5.189186 14.208948 3.864437 20 C 6.825959 4.722364 5.238298 13.557957 3.841314 21 C 6.045949 2.196891 1.322757 12.266118 3.592383 22 C 2.313537 6.461597 7.933198 7.770891 4.805643 23 C 7.387939 5.367775 5.444546 14.479842 4.329657 24 C 2.451807 6.695913 8.596759 5.392259 5.540078 25 C 6.392533 1.322913 1.352326 11.723798 4.116077 26 C 3.740692 7.870481 9.662125 4.830555 6.826809 27 C 2.826850 6.505962 8.586396 4.832317 5.600758 28 C 4.874536 8.729455 10.589140 3.508878 7.925211 29 C 4.211455 7.517021 9.613773 3.510406 6.892688 30 C 5.067721 8.575652 10.571320 2.591161 7.958750 31 C 6.462399 9.707551 11.709334 1.162439 9.276191 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954654 2.728084 4.164349 9.436928 2.158644 34 H 4.049788 3.300329 3.916926 11.093595 2.193285 35 H 2.785943 5.282414 7.155232 9.300051 2.825146 36 H 4.056499 5.498393 6.956220 11.049917 2.763662 37 H 3.254020 6.380948 7.966988 10.131362 3.498595 38 H 3.777756 1.925354 4.054118 9.700627 1.932045 39 H 5.262237 3.551823 4.948271 11.501524 2.706502 40 H 7.577885 6.046855 5.739961 15.048891 4.727424 41 H 7.568123 5.301549 5.829050 13.968109 4.711478 42 H 6.396381 3.225999 2.151504 12.873583 4.000540 43 H 3.357286 7.318643 8.674081 7.742364 5.824543 44 H 7.097013 2.102349 2.148838 11.886335 4.950528 45 H 4.104016 8.277779 9.912133 5.632104 7.118153 46 H 2.444925 5.767911 7.928348 5.652853 4.819284 47 H 5.841530 9.676547 11.460766 3.490059 8.904349 48 H 4.841162 7.659366 9.816046 3.492966 7.220725 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824096 4.485284 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438507 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842503 5.822605 20 C 4.739935 4.802972 2.440806 4.679234 6.165202 21 C 4.893587 2.531437 3.603645 6.108203 5.427312 22 C 3.911266 4.569724 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935945 5.559452 7.037314 5.324590 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165646 6.695183 8.331530 6.599626 4.727129 27 C 5.214504 5.811735 7.050164 5.366743 4.117581 28 C 7.356296 7.822906 9.434296 7.673186 5.973910 29 C 6.576290 7.078804 8.319429 6.637650 5.502616 30 C 7.537835 7.995421 9.434196 7.694609 6.303147 31 C 8.912041 9.317554 10.733016 9.000061 7.713592 32 H 1.094573 2.816027 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115537 35 H 2.163581 4.177924 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620471 6.463347 41 H 5.623713 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871508 3.911010 6.383690 5.610266 43 H 4.945876 5.446547 7.187400 5.796311 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352649 6.870008 8.599408 6.907748 4.857678 46 H 4.559828 5.213305 6.203690 4.604361 3.708126 47 H 8.296550 8.725034 10.418674 8.649074 6.871381 48 H 7.039588 7.512600 8.569132 6.966234 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731625 4.287550 6.816629 4.489369 4.968108 22 C 6.652307 7.287900 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909685 7.790310 1.469619 9.260201 9.158668 25 C 4.868458 4.321521 7.245386 5.534887 5.046609 26 C 9.121541 9.147841 2.509727 10.486507 10.512988 27 C 8.108498 7.569875 2.479904 9.408998 8.940800 28 C 10.316316 10.141113 3.778348 11.673626 11.519063 29 C 9.428785 8.737537 3.759335 10.712058 10.097861 30 C 10.459656 9.962887 4.270505 11.781725 11.336339 31 C 11.804696 11.180051 5.699206 13.112179 12.543593 32 H 2.737067 3.848251 4.306414 3.965325 4.814161 33 H 4.134940 4.488026 3.615742 5.466169 5.743749 34 H 2.891696 4.127453 4.771053 4.169371 5.121765 35 H 4.557346 3.838205 4.084241 5.576598 4.990201 36 H 3.362629 2.994980 5.340597 4.143308 3.838146 37 H 4.538615 4.624577 4.295112 5.499223 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659540 4.779511 7.089186 4.344956 5.339367 43 H 7.570611 8.327174 2.219003 8.912167 9.579552 44 H 5.755359 4.870744 7.951395 6.316566 5.500901 45 H 9.244941 9.539861 2.743336 10.612680 10.879386 46 H 7.344947 6.609493 2.665950 8.600249 7.968660 47 H 11.248124 11.171496 4.654609 12.614361 12.548303 48 H 9.768595 8.819930 4.627223 10.996827 10.146694 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034209 8.842611 0.000000 24 C 7.809772 2.537811 9.794825 0.000000 25 C 2.087964 7.656290 5.589221 7.938357 0.000000 26 C 8.860960 3.027165 11.096148 1.402481 9.063284 27 C 7.964227 3.773351 9.752128 1.402074 7.737768 28 C 9.897150 4.409801 12.199400 2.423938 9.886073 29 C 9.100145 4.955239 10.985593 2.424430 8.681777 30 C 10.010132 5.216334 12.154660 2.801100 9.716588 31 C 11.236138 6.621421 13.424528 4.229821 10.792515 32 H 4.930142 4.212457 4.835371 5.685515 6.023396 33 H 3.204905 3.814902 6.126655 4.638952 3.869540 34 H 2.645420 4.587724 5.111642 6.034181 4.133730 35 H 6.388391 4.860810 5.730782 4.884352 6.510185 36 H 6.128438 5.779454 4.318535 6.387745 6.558242 37 H 6.990519 4.636661 5.932659 5.352261 7.578215 38 H 3.678116 5.655557 5.122436 5.609574 3.143103 39 H 4.679329 7.269669 3.373134 7.411562 4.271890 40 H 4.997362 8.505795 2.161842 9.976024 6.280264 41 H 5.756655 9.426393 2.144062 9.831602 5.516546 42 H 1.081221 6.931539 5.128249 8.198140 3.147717 43 H 7.601013 1.080640 9.813833 2.947279 8.460984 44 H 3.133524 8.476913 6.176834 8.503701 1.081383 45 H 9.019534 2.730976 11.340580 2.164020 9.448742 46 H 7.351788 4.035937 8.845531 2.145650 7.018438 47 H 10.754775 5.070998 13.190499 3.407457 10.803979 48 H 9.421987 5.897058 11.138254 3.408125 8.776313 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136428 8.072411 7.514960 8.387776 33 H 5.721142 4.944203 6.821101 6.181772 7.024322 34 H 7.062262 6.492054 8.281286 7.799357 8.611938 35 H 6.220038 4.672100 7.159058 5.857742 7.008480 36 H 7.680655 6.352821 8.737937 7.591622 8.703931 37 H 6.509315 5.543302 7.605430 6.793184 7.733992 38 H 6.934322 5.261406 7.787770 6.336982 7.532054 39 H 8.798640 7.011785 9.683942 8.086952 9.371948 40 H 11.143496 10.233289 12.379584 11.563775 12.577497 41 H 11.211142 9.483310 12.144320 10.562408 11.853844 42 H 9.180958 8.513983 10.297797 9.706049 10.541631 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627777 8.152972 10.338843 8.975386 10.043392 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341327 3.261743 0.000000 34 H 9.973374 2.603376 1.780094 0.000000 35 H 8.249919 3.058834 4.249792 4.735872 0.000000 36 H 9.982304 2.499366 4.712258 4.526215 1.776515 37 H 9.042500 2.476770 4.853559 4.871831 1.774490 38 H 8.699070 4.031753 2.587880 3.459652 3.476232 39 H 10.520373 4.305860 4.524069 4.585745 3.527388 40 H 13.934702 4.492636 6.144181 4.649093 6.449377 41 H 12.998068 5.792901 6.597534 6.122849 5.550075 42 H 11.814064 4.889319 3.590348 2.545345 6.820985 43 H 6.631974 5.145994 4.654051 5.368061 5.917950 44 H 11.022290 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837742 5.915702 7.074718 6.688146 46 H 4.597401 5.567252 4.465482 5.991532 3.809939 47 H 2.673269 8.950976 7.705404 9.117833 8.180195 48 H 2.674341 8.044101 6.678985 8.328887 6.072676 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143795 4.689566 2.417420 0.000000 40 H 4.950462 6.148080 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392282 7.163624 4.507817 5.346324 4.632107 43 H 6.816168 5.599043 6.648980 8.330258 9.345329 44 H 7.241570 8.324757 3.667312 4.655988 7.096517 45 H 7.994195 6.725723 7.455414 9.302786 11.180641 46 H 5.517971 4.926161 4.358822 5.995198 9.476979 47 H 9.725450 8.521580 8.815299 10.740897 13.282385 48 H 7.835162 7.203301 6.429935 8.063320 11.906441 41 42 43 44 45 41 H 0.000000 42 H 6.217328 0.000000 43 H 10.471576 7.594981 0.000000 44 H 5.780933 4.164694 9.283708 0.000000 45 H 11.649245 9.216793 2.258562 10.095844 0.000000 46 H 8.464606 7.965512 4.788845 7.408653 4.295500 47 H 13.195289 11.108156 4.705748 11.263791 2.454264 48 H 10.506713 10.117322 6.341165 8.950954 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319161805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3493. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3534 233. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000491 -0.000002315 -0.000001600 2 9 0.000000320 -0.000001733 -0.000000401 3 9 -0.000000201 0.000000982 0.000000247 4 8 -0.000000218 0.000001104 0.000000469 5 7 0.000000118 -0.000000796 0.000002201 6 7 0.000000092 -0.000000147 -0.000001092 7 7 -0.000000236 0.000000252 0.000002891 8 7 -0.000000021 -0.000000746 0.000003963 9 7 -0.000000301 0.000001871 -0.000000485 10 6 0.000000005 0.000000061 0.000000120 11 6 0.000000117 -0.000000290 -0.000001164 12 6 0.000000117 -0.000000980 0.000001047 13 6 -0.000000084 0.000000276 0.000000179 14 6 -0.000000051 0.000000783 -0.000002067 15 6 0.000000194 -0.000000807 -0.000001255 16 6 0.000000146 -0.000000627 0.000000034 17 6 -0.000000295 0.000001439 0.000000408 18 6 0.000000221 -0.000000878 -0.000001222 19 6 0.000000101 -0.000000400 -0.000000022 20 6 -0.000000319 0.000001696 0.000000451 21 6 0.000000114 -0.000001392 0.000002998 22 6 0.000000459 -0.000002058 -0.000001534 23 6 -0.000000163 0.000000765 0.000000187 24 6 0.000000080 -0.000000304 -0.000001097 25 6 -0.000000230 0.000000179 0.000003953 26 6 0.000000232 -0.000000948 -0.000001308 27 6 -0.000000133 0.000000914 -0.000000697 28 6 0.000000133 -0.000000401 -0.000001138 29 6 -0.000000278 0.000001474 -0.000000552 30 6 -0.000000119 0.000000819 -0.000000762 31 6 -0.000000214 0.000001393 -0.000000619 32 1 0.000000247 -0.000001007 -0.000001495 33 1 0.000000149 -0.000001090 0.000001074 34 1 0.000000299 -0.000001864 0.000000754 35 1 -0.000000187 0.000001519 -0.000001810 36 1 -0.000000120 0.000001146 -0.000002053 37 1 0.000000043 0.000000521 -0.000003009 38 1 -0.000000268 0.000001118 0.000001370 39 1 -0.000000418 0.000002150 0.000000605 40 1 0.000000207 -0.000001129 -0.000000226 41 1 -0.000000504 0.000002590 0.000000665 42 1 0.000000268 -0.000002258 0.000002754 43 1 0.000000583 -0.000002795 -0.000001647 44 1 -0.000000372 0.000000864 0.000004619 45 1 0.000000419 -0.000001881 -0.000001617 46 1 -0.000000225 0.000001408 -0.000000529 47 1 0.000000226 -0.000000894 -0.000001333 48 1 -0.000000425 0.000002416 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004619 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000018 Search for a local minimum. Step number 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= -4.23D-11 DEPred=-2.70D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-6.66949452D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70958 0.29042 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 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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=-3.224439D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709271 2.571365 2 9 0 -3.564334 -1.101380 1.742722 3 9 0 -7.000656 -1.092417 -1.427742 4 8 0 -0.861640 0.273331 -1.259787 5 7 0 -2.120096 2.033936 0.719865 6 7 0 1.546554 -1.026234 0.237134 7 7 0 -1.816556 2.732716 -0.393792 8 7 0 -3.499019 3.732984 0.722363 9 7 0 8.638071 0.955697 -1.671399 10 6 0 -1.551098 -0.214865 -0.139025 11 6 0 -0.886724 -1.567966 0.262912 12 6 0 -1.421554 0.801590 1.018294 13 6 0 -3.028170 -0.455074 -0.473508 14 6 0 -0.802803 -2.519053 -0.932062 15 6 0 0.476093 -1.389257 0.874511 16 6 0 -3.962145 -0.883086 0.470040 17 6 0 -3.505826 -0.255418 -1.770190 18 6 0 2.646859 -0.972232 1.061827 19 6 0 -5.298109 -1.104225 0.181641 20 6 0 -4.838133 -0.464452 -2.111030 21 6 0 -3.125341 2.640823 1.368300 22 6 0 2.399014 -1.310566 2.369017 23 6 0 -5.713732 -0.885735 -1.123069 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673260 3.739746 -0.348553 26 6 0 5.121319 -0.598908 1.252626 27 6 0 4.005410 -0.137011 -0.837296 28 6 0 6.329457 -0.207882 0.701071 29 6 0 5.208892 0.255654 -1.400058 30 6 0 6.380262 0.223335 -0.632141 31 6 0 7.625030 0.627056 -1.205559 32 1 0 -1.531941 -2.012257 1.027367 33 1 0 -0.362457 1.029545 1.164172 34 1 0 -1.834805 0.404885 1.945662 35 1 0 -0.143713 -2.105455 -1.696712 36 1 0 -1.792611 -2.678747 -1.367351 37 1 0 -0.405887 -3.486460 -0.613705 38 1 0 -1.052406 1.228927 -1.322058 39 1 0 -2.797166 0.066034 -2.525143 40 1 0 -5.986651 -1.434905 0.949969 41 1 0 -5.197082 -0.306513 -3.121713 42 1 0 -3.540226 2.262357 2.292245 43 1 0 3.081813 -1.342835 3.205992 44 1 0 -2.693196 4.502179 -1.115161 45 1 0 5.103096 -0.938008 2.283146 46 1 0 3.093011 -0.114420 -1.422604 47 1 0 7.237088 -0.236647 1.294419 48 1 0 5.248631 0.588977 -2.431681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603972 4.267252 6.291342 0.000000 5 N 5.065630 3.600315 6.181113 2.932995 0.000000 6 N 2.560129 5.328566 8.708099 3.119141 4.800207 7 N 5.924176 4.724375 6.524998 2.776758 1.349319 8 N 7.146095 4.941303 6.337895 4.780573 2.188195 9 N 9.347200 12.836919 15.774154 9.533078 11.073342 10 C 3.855034 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663280 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915612 4.097599 6.379214 2.812165 5.019345 15 C 1.747907 4.142670 7.828810 3.018105 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646047 19 C 6.528530 2.333015 2.342845 4.863911 4.498611 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946988 3.786422 6.064075 4.199547 1.341379 22 C 1.711330 5.999793 10.139860 5.129211 5.858988 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627165 11.121977 5.182229 6.599859 25 C 7.065178 5.348267 6.575775 4.016011 2.087414 26 C 4.701655 8.713968 12.424580 6.547428 7.723587 27 C 4.970653 8.055279 11.063223 4.902556 6.682783 28 C 6.075740 9.988517 13.527977 7.469164 8.741914 29 C 6.288124 9.417436 12.283775 6.072179 7.833928 30 C 6.762371 10.309696 13.468970 7.269222 8.795584 31 C 8.187134 11.699646 14.728090 8.494212 10.032650 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272992 3.889419 7.435485 2.587783 2.072561 34 H 3.395220 2.302453 6.348841 3.352500 2.058586 35 H 4.378017 4.953637 6.936588 2.522884 5.184639 36 H 4.785773 3.911476 5.444614 3.097263 5.164600 37 H 3.825246 4.606207 7.062937 3.842025 5.932258 38 H 5.199044 4.597064 6.386038 0.976439 2.440789 39 H 6.456632 4.490666 4.496179 2.321715 3.855014 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850907 3.408414 6.088300 4.873189 2.131038 43 H 2.446998 6.809605 11.099116 6.173005 6.681562 44 H 8.000524 6.350296 7.067632 4.610712 3.128576 45 H 4.433103 8.685798 12.660779 7.042570 7.965601 46 H 4.898828 7.437312 10.140937 3.976949 6.031757 47 H 6.776344 10.845250 14.520876 8.507258 9.645857 48 H 7.111679 9.897035 12.404838 6.229638 8.143605 6 7 8 9 10 6 N 0.000000 7 N 5.083137 0.000000 8 N 6.952942 2.253224 0.000000 9 N 7.606587 10.681259 12.678816 0.000000 10 C 3.224169 2.970456 4.485743 10.370032 0.000000 11 C 2.492986 4.448788 5.927500 10.041521 1.560074 12 C 3.572228 2.424718 3.605066 10.414137 1.545752 13 C 4.664691 3.411212 4.380825 11.812130 1.533402 14 C 3.019107 5.375733 7.006758 10.087150 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292293 4.646101 12.912487 2.575000 17 C 5.490906 3.698250 4.703213 12.204540 2.546233 18 C 1.376119 5.980596 7.747651 6.861637 4.431534 19 C 6.845332 5.212912 5.189190 14.208946 3.864438 20 C 6.825958 4.722364 5.238302 13.557956 3.841314 21 C 6.045944 2.196891 1.322757 12.266103 3.592384 22 C 2.313537 6.461599 7.933199 7.770891 4.805644 23 C 7.387939 5.367775 5.444550 14.479840 4.329657 24 C 2.451807 6.695907 8.596751 5.392259 5.540076 25 C 6.392529 1.322913 1.352326 11.723782 4.116078 26 C 3.740691 7.870483 9.662126 4.830555 6.826809 27 C 2.826851 6.505944 8.586376 4.832317 5.600752 28 C 4.874536 8.729454 10.589137 3.508878 7.925211 29 C 4.211455 7.517002 9.613751 3.510406 6.892682 30 C 5.067721 8.575641 10.571306 2.591161 7.958747 31 C 6.462399 9.707539 11.709318 1.162439 9.276187 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954648 2.728085 4.164349 9.436918 2.158644 34 H 4.049785 3.300329 3.916926 11.093586 2.193285 35 H 2.785944 5.282414 7.155233 9.300055 2.825146 36 H 4.056500 5.498393 6.956221 11.049921 2.763662 37 H 3.254023 6.380948 7.966989 10.131369 3.498595 38 H 3.777754 1.925354 4.054118 9.700620 1.932045 39 H 5.262237 3.551823 4.948273 11.501523 2.706502 40 H 7.577884 6.046855 5.739965 15.048889 4.727424 41 H 7.568123 5.301550 5.829054 13.968109 4.711478 42 H 6.396377 3.225999 2.151504 12.873568 4.000541 43 H 3.357286 7.318645 8.674082 7.742364 5.824545 44 H 7.097008 2.102349 2.148838 11.886318 4.950528 45 H 4.104014 8.277788 9.912143 5.632104 7.118156 46 H 2.444926 5.767884 7.928320 5.652853 4.819275 47 H 5.841530 9.676550 11.460768 3.490059 8.904350 48 H 4.841163 7.659339 9.816015 3.492966 7.220717 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438504 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450150 4.842504 5.822604 20 C 4.739935 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603647 6.108204 5.427311 22 C 3.911266 4.569725 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523634 24 C 4.935945 5.559447 7.037313 5.324592 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165645 6.695184 8.331530 6.599624 4.727128 27 C 5.214505 5.811722 7.050160 5.366750 4.117581 28 C 7.356295 7.822905 9.434296 7.673185 5.973910 29 C 6.576290 7.078791 8.319425 6.637657 5.502616 30 C 7.537835 7.995414 9.434194 7.694613 6.303147 31 C 8.912041 9.317546 10.733014 9.000065 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576368 34 H 2.760914 1.090029 2.831259 4.230335 3.115536 35 H 2.163581 4.177923 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463347 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082386 2.871509 3.911012 6.383691 5.610265 43 H 4.945876 5.446549 7.187401 5.796311 3.496817 44 H 6.481442 4.456799 5.009818 7.273569 6.979413 45 H 6.352647 6.870015 8.599410 6.907742 4.857677 46 H 4.559830 5.213286 6.203683 4.604373 3.708126 47 H 8.296549 8.725036 10.418675 8.649071 6.871381 48 H 7.039589 7.512583 8.569127 6.966244 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287552 6.816625 4.489372 4.968111 22 C 6.652307 7.287901 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790309 1.469619 9.260200 9.158668 25 C 4.868459 4.321523 7.245383 5.534889 5.046611 26 C 9.121541 9.147842 2.509727 10.486507 10.512989 27 C 8.108494 7.569872 2.479904 9.408995 8.940798 28 C 10.316315 10.141114 3.778348 11.673626 11.519063 29 C 9.428781 8.737534 3.759335 10.712055 10.097859 30 C 10.459654 9.962886 4.270505 11.781723 11.336338 31 C 11.804693 11.180050 5.699206 13.112177 12.543592 32 H 2.737067 3.848251 4.306414 3.965324 4.814161 33 H 4.134940 4.488026 3.615738 5.466169 5.743749 34 H 2.891696 4.127453 4.771051 4.169371 5.121765 35 H 4.557347 3.838207 4.084241 5.576600 4.990203 36 H 3.362630 2.994980 5.340598 4.143309 3.838146 37 H 4.538616 4.624577 4.295114 5.499223 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659543 4.779514 7.089182 4.344960 5.339371 43 H 7.570611 8.327175 2.219003 8.912167 9.579552 44 H 5.755360 4.870745 7.951392 6.316568 5.500903 45 H 9.244942 9.539863 2.743336 10.612681 10.879387 46 H 7.344942 6.609488 2.665950 8.600244 7.968657 47 H 11.248124 11.171498 4.654609 12.614361 12.548304 48 H 9.768590 8.819926 4.627223 10.996823 10.146692 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034212 8.842611 0.000000 24 C 7.809765 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589223 7.938350 0.000000 26 C 8.860961 3.027165 11.096148 1.402481 9.063285 27 C 7.964209 3.773351 9.752126 1.402074 7.737748 28 C 9.897147 4.409801 12.199401 2.423938 9.886071 29 C 9.100125 4.955238 10.985591 2.424430 8.681756 30 C 10.010120 5.216334 12.154659 2.801100 9.716575 31 C 11.236124 6.621421 13.424526 4.229821 10.792501 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814903 6.126655 4.638946 3.869540 34 H 2.645420 4.587725 5.111642 6.034177 4.133730 35 H 6.388392 4.860808 5.730784 4.884353 6.510185 36 H 6.128440 5.779453 4.318536 6.387746 6.558242 37 H 6.990520 4.636659 5.932659 5.352264 7.578215 38 H 3.678116 5.655559 5.122436 5.609572 3.143103 39 H 4.679331 7.269671 3.373134 7.411562 4.271892 40 H 4.997365 8.505794 2.161842 9.976022 6.280266 41 H 5.756658 9.426394 2.144062 9.831602 5.516549 42 H 1.081222 6.931539 5.128253 8.198133 3.147717 43 H 7.601013 1.080641 9.813833 2.947279 8.460986 44 H 3.133524 8.476915 6.176837 8.503694 1.081383 45 H 9.019542 2.730976 11.340581 2.164020 9.448753 46 H 7.351762 4.035936 8.845528 2.145650 7.018409 47 H 10.754776 5.070998 13.190500 3.407457 10.803983 48 H 9.421961 5.897057 11.138251 3.408125 8.776282 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387776 33 H 5.721143 4.944187 6.821100 6.181756 7.024313 34 H 7.062263 6.492042 8.281284 7.799345 8.611931 35 H 6.220036 4.672108 7.159056 5.857749 7.008483 36 H 7.680653 6.352827 8.737936 7.591628 8.703934 37 H 6.509313 5.543314 7.605430 6.793196 7.733999 38 H 6.934324 5.261395 7.787771 6.336971 7.532049 39 H 8.798641 7.011783 9.683943 8.086949 9.371947 40 H 11.143496 10.233285 12.379583 11.563772 12.577495 41 H 11.211143 9.483309 12.144321 10.562407 11.853844 42 H 9.180958 8.513965 10.297794 9.706030 10.541619 43 H 2.920385 4.319168 4.255578 5.319335 5.297539 44 H 9.627779 8.152951 10.338841 8.975362 10.043378 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341317 3.261743 0.000000 34 H 9.973366 2.603377 1.780094 0.000000 35 H 8.249923 3.058834 4.249791 4.735872 0.000000 36 H 9.982308 2.499366 4.712258 4.526215 1.776515 37 H 9.042507 2.476770 4.853559 4.871831 1.774490 38 H 8.699064 4.031752 2.587880 3.459652 3.476232 39 H 10.520372 4.305859 4.524070 4.585745 3.527389 40 H 13.934700 4.492635 6.144181 4.649092 6.449378 41 H 12.998068 5.792900 6.597535 6.122849 5.550077 42 H 11.814050 4.889320 3.590347 2.545345 6.820986 43 H 6.631973 5.145994 4.654053 5.368062 5.917948 44 H 11.022274 6.955345 4.763076 5.185874 7.106256 45 H 4.580463 6.837741 5.915710 7.074724 6.688139 46 H 4.597401 5.567254 4.465458 5.991516 3.809952 47 H 2.673269 8.950976 7.705406 9.117835 8.180191 48 H 2.674341 8.044103 6.678965 8.328871 6.072687 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143793 4.689566 2.417420 0.000000 40 H 4.950464 6.148080 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392285 7.163625 4.507817 5.346326 4.632111 43 H 6.816167 5.599041 6.648982 8.330259 9.345328 44 H 7.241570 8.324758 3.667312 4.655989 7.096519 45 H 7.994189 6.725715 7.455421 9.302789 11.180642 46 H 5.517981 4.926180 4.358804 5.995193 9.476975 47 H 9.725447 8.521577 8.815303 10.740899 13.282385 48 H 7.835171 7.203318 6.429920 8.063316 11.906437 41 42 43 44 45 41 H 0.000000 42 H 6.217331 0.000000 43 H 10.471577 7.594981 0.000000 44 H 5.780935 4.164694 9.283710 0.000000 45 H 11.649247 9.216801 2.258564 10.095855 0.000000 46 H 8.464604 7.965488 4.788844 7.408623 4.295500 47 H 13.195290 11.108157 4.705749 11.263794 2.454264 48 H 10.506711 10.117297 6.341164 8.950921 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320116235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1636 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000496 -0.000002306 -0.000001594 2 9 0.000000308 -0.000001730 -0.000000451 3 9 -0.000000194 0.000000980 0.000000246 4 8 -0.000000235 0.000001131 0.000000483 5 7 0.000000297 -0.000000807 0.000002021 6 7 0.000000049 -0.000000201 -0.000001069 7 7 -0.000000319 0.000000283 0.000002995 8 7 -0.000000048 -0.000000648 0.000003814 9 7 -0.000000249 0.000001875 -0.000000517 10 6 0.000000033 0.000000087 0.000000104 11 6 0.000000162 -0.000000308 -0.000001151 12 6 0.000000092 -0.000000956 0.000001056 13 6 -0.000000054 0.000000280 0.000000187 14 6 -0.000000054 0.000000792 -0.000002056 15 6 0.000000176 -0.000000784 -0.000001291 16 6 0.000000213 -0.000000645 0.000000175 17 6 -0.000000336 0.000001452 0.000000333 18 6 0.000000285 -0.000000849 -0.000001167 19 6 0.000000043 -0.000000414 -0.000000051 20 6 -0.000000292 0.000001703 0.000000448 21 6 0.000000071 -0.000001406 0.000003041 22 6 0.000000450 -0.000002052 -0.000001580 23 6 -0.000000179 0.000000767 0.000000162 24 6 0.000000032 -0.000000308 -0.000001123 25 6 -0.000000184 0.000000101 0.000004014 26 6 0.000000256 -0.000000914 -0.000001312 27 6 -0.000000085 0.000000904 -0.000000709 28 6 0.000000156 -0.000000331 -0.000001280 29 6 -0.000000166 0.000001445 -0.000000486 30 6 -0.000000038 0.000000839 -0.000000807 31 6 -0.000000475 0.000001317 -0.000000488 32 1 0.000000235 -0.000001016 -0.000001493 33 1 0.000000141 -0.000001098 0.000001065 34 1 0.000000290 -0.000001871 0.000000778 35 1 -0.000000186 0.000001520 -0.000001814 36 1 -0.000000132 0.000001140 -0.000002060 37 1 0.000000047 0.000000521 -0.000003015 38 1 -0.000000263 0.000001101 0.000001368 39 1 -0.000000421 0.000002157 0.000000613 40 1 0.000000209 -0.000001136 -0.000000216 41 1 -0.000000498 0.000002592 0.000000684 42 1 0.000000231 -0.000002293 0.000002828 43 1 0.000000581 -0.000002795 -0.000001644 44 1 -0.000000380 0.000000856 0.000004639 45 1 0.000000409 -0.000001857 -0.000001586 46 1 -0.000000227 0.000001383 -0.000000536 47 1 0.000000187 -0.000000875 -0.000001324 48 1 -0.000000434 0.000002374 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004639 RMS 0.000001253 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 0.000000042 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 1.23D-11 DEPred=-3.22D-12 R=-3.81D+00 Trust test=-3.81D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.73587241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91960 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 -0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20659 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 -0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 -0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 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2.09989 A77 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A78 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 -0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00001 0.00001 3.13334 D5 -2.80375 0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 -0.00000 0.00000 0.00000 0.00000 -0.72374 D7 1.39851 -0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10329 0.00000 0.00000 -0.00001 -0.00001 3.10328 D9 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98961 -0.00000 0.00000 -0.00001 -0.00001 -0.98961 D11 1.09528 -0.00000 0.00000 -0.00001 -0.00001 1.09527 D12 -3.12681 -0.00000 0.00000 -0.00001 -0.00001 -3.12681 D13 2.10345 -0.00000 0.00000 -0.00002 -0.00002 2.10343 D14 -2.09485 -0.00000 0.00000 -0.00002 -0.00002 -2.09487 D15 -0.03375 -0.00000 0.00000 -0.00002 -0.00002 -0.03377 D16 -0.00619 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D17 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D18 -3.10328 0.00000 0.00000 0.00001 0.00001 -3.10327 D19 0.04556 -0.00000 0.00000 0.00001 0.00001 0.04557 D20 -0.00668 -0.00000 0.00000 -0.00000 -0.00000 -0.00669 D21 -3.12327 -0.00000 0.00000 -0.00000 -0.00000 -3.12327 D22 0.00322 -0.00000 0.00000 0.00000 0.00000 0.00322 D23 -3.13440 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D24 0.00464 -0.00000 0.00000 -0.00000 -0.00000 0.00464 D25 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D26 0.00836 -0.00000 0.00000 -0.00000 -0.00000 0.00836 D27 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D30 -0.91556 -0.00000 0.00000 -0.00001 -0.00001 -0.91556 D31 1.25025 -0.00000 0.00000 -0.00001 -0.00001 1.25025 D32 -2.98393 -0.00000 0.00000 -0.00001 -0.00001 -2.98394 D33 -2.98615 -0.00000 0.00000 -0.00000 -0.00000 -2.98616 D34 -0.82035 -0.00000 0.00000 -0.00000 -0.00000 -0.82035 D35 1.22865 -0.00000 0.00000 -0.00000 -0.00000 1.22865 D36 1.18097 -0.00000 0.00000 -0.00001 -0.00001 1.18096 D37 -2.93641 0.00000 0.00000 -0.00001 -0.00001 -2.93642 D38 -0.88741 -0.00000 0.00000 -0.00001 -0.00001 -0.88742 D39 1.16969 -0.00000 0.00000 0.00000 0.00000 1.16969 D40 -0.91474 -0.00000 0.00000 0.00000 0.00000 -0.91473 D41 -3.01566 -0.00000 0.00000 0.00000 0.00000 -3.01566 D42 -3.06226 0.00000 0.00000 -0.00000 -0.00000 -3.06226 D43 1.13650 0.00000 0.00000 0.00000 0.00000 1.13650 D44 -0.96442 0.00000 0.00000 0.00000 0.00000 -0.96442 D45 -0.95674 -0.00000 0.00000 0.00000 0.00000 -0.95673 D46 -3.04116 -0.00000 0.00000 0.00000 0.00000 -3.04116 D47 1.14110 -0.00000 0.00000 0.00000 0.00000 1.14110 D48 -3.09023 -0.00000 0.00000 -0.00000 -0.00000 -3.09023 D49 0.05674 -0.00000 0.00000 -0.00000 -0.00000 0.05674 D50 1.13268 -0.00000 0.00000 0.00000 0.00000 1.13269 D51 -2.00353 -0.00000 0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 0.00000 0.00000 -0.00000 -0.00000 -0.97995 D53 2.16702 0.00000 0.00000 -0.00000 -0.00000 2.16702 D54 1.12570 -0.00000 0.00000 -0.00001 -0.00001 1.12569 D55 -0.97618 -0.00000 0.00000 -0.00001 -0.00001 -0.97619 D56 -3.06617 -0.00000 0.00000 -0.00001 -0.00001 -3.06617 D57 -1.06771 0.00000 0.00000 -0.00001 -0.00001 -1.06771 D58 3.11360 0.00000 0.00000 -0.00001 -0.00001 3.11360 D59 1.02361 0.00000 0.00000 -0.00001 -0.00001 1.02361 D60 -3.11752 -0.00000 0.00000 -0.00001 -0.00001 -3.11752 D61 1.06379 -0.00000 0.00000 -0.00001 -0.00001 1.06379 D62 -1.02620 -0.00000 0.00000 -0.00001 -0.00001 -1.02620 D63 1.92718 -0.00000 0.00000 -0.00003 -0.00003 1.92716 D64 -1.24111 -0.00000 0.00000 -0.00003 -0.00003 -1.24114 D65 -2.17870 -0.00000 0.00000 -0.00003 -0.00003 -2.17873 D66 0.93619 -0.00000 0.00000 -0.00003 -0.00003 0.93616 D67 -0.11111 -0.00000 0.00000 -0.00003 -0.00003 -0.11114 D68 3.00378 -0.00000 0.00000 -0.00003 -0.00003 3.00375 D69 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D70 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D71 3.13620 -0.00000 0.00000 0.00000 0.00000 3.13621 D72 -0.00475 0.00000 0.00000 0.00000 0.00000 -0.00475 D73 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D74 0.00735 -0.00000 0.00000 0.00000 0.00000 0.00735 D75 0.00382 0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12921 -0.00000 0.00000 -0.00000 -0.00000 -3.12921 D77 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D78 0.00290 0.00000 0.00000 -0.00000 -0.00000 0.00290 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D81 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D84 -0.00817 0.00000 0.00000 -0.00000 -0.00000 -0.00817 D85 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D86 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13559 D87 3.13901 0.00000 0.00000 0.00001 0.00001 3.13902 D88 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D89 -3.04735 -0.00000 0.00000 -0.00007 -0.00007 -3.04743 D90 0.09482 -0.00000 0.00000 -0.00007 -0.00007 0.09475 D91 0.09873 -0.00000 0.00000 -0.00008 -0.00008 0.09865 D92 -3.04228 -0.00000 0.00000 -0.00008 -0.00008 -3.04236 D93 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D102 0.01224 -0.00000 0.00000 -0.00001 -0.00001 0.01223 D103 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00434 D104 -3.12993 -0.00000 0.00000 -0.00001 -0.00001 -3.12994 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 0.00001 0.00001 3.13216 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000399 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.383561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709237 2.571364 2 9 0 -3.564338 -1.101411 1.742709 3 9 0 -7.000645 -1.092422 -1.427774 4 8 0 -0.861640 0.273368 -1.259765 5 7 0 -2.120124 2.033933 0.719902 6 7 0 1.546563 -1.026229 0.237128 7 7 0 -1.816579 2.732735 -0.393740 8 7 0 -3.499075 3.732958 0.722403 9 7 0 8.638097 0.955616 -1.671429 10 6 0 -1.551100 -0.214850 -0.139014 11 6 0 -0.886716 -1.567953 0.262904 12 6 0 -1.421571 0.801591 1.018319 13 6 0 -3.028169 -0.455064 -0.473508 14 6 0 -0.802789 -2.519021 -0.932083 15 6 0 0.476099 -1.389241 0.874505 16 6 0 -3.962144 -0.883099 0.470027 17 6 0 -3.505819 -0.255391 -1.770190 18 6 0 2.646865 -0.972218 1.061824 19 6 0 -5.298106 -1.104243 0.181619 20 6 0 -4.838123 -0.464429 -2.111040 21 6 0 -3.125388 2.640795 1.368331 22 6 0 2.399015 -1.310535 2.369017 23 6 0 -5.713723 -0.885735 -1.123090 24 6 0 3.941216 -0.567680 0.495446 25 6 0 -2.673300 3.739750 -0.348500 26 6 0 5.121313 -0.598820 1.252648 27 6 0 4.005440 -0.137119 -0.837335 28 6 0 6.329456 -0.207816 0.701087 29 6 0 5.208927 0.255526 -1.400103 30 6 0 6.380281 0.223293 -0.632158 31 6 0 7.625053 0.626993 -1.205582 32 1 0 -1.531930 -2.012259 1.027353 33 1 0 -0.362477 1.029554 1.164204 34 1 0 -1.834822 0.404871 1.945681 35 1 0 -0.143708 -2.105405 -1.696730 36 1 0 -1.792597 -2.678721 -1.367370 37 1 0 -0.405859 -3.486428 -0.613742 38 1 0 -1.052412 1.228964 -1.322024 39 1 0 -2.797158 0.066080 -2.525135 40 1 0 -5.986649 -1.434941 0.949938 41 1 0 -5.197069 -0.306476 -3.121722 42 1 0 -3.540280 2.262309 2.292265 43 1 0 3.081812 -1.342803 3.205994 44 1 0 -2.693238 4.502193 -1.115098 45 1 0 5.103075 -0.937830 2.283198 46 1 0 3.093054 -0.114593 -1.422665 47 1 0 7.237073 -0.236511 1.294458 48 1 0 5.248681 0.588765 -2.431753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740795 4.675494 0.000000 4 O 4.603955 4.267252 6.291342 0.000000 5 N 5.065605 3.600316 6.181108 2.932993 0.000000 6 N 2.560129 5.328578 8.708102 3.119148 4.800235 7 N 5.924148 4.724378 6.524997 2.776759 1.349319 8 N 7.146073 4.941296 6.337866 4.780566 2.188195 9 N 9.347202 12.836943 15.774158 9.533097 11.073416 10 C 3.855021 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094696 6.361182 2.389480 3.834543 12 C 3.663256 2.955945 6.379398 2.404622 1.447652 13 C 5.009694 2.369991 4.134902 2.417159 2.905836 14 C 3.915626 4.097595 6.379209 2.812166 5.019344 15 C 1.747908 4.142675 7.828812 3.018100 4.299116 16 C 5.222579 1.351158 3.588586 3.733996 3.458982 17 C 6.249024 3.613812 3.609941 2.744413 3.655368 18 C 2.535927 6.249748 9.964286 4.387581 5.646064 19 C 6.528530 2.333015 2.342845 4.863910 4.498608 20 C 7.393879 4.108485 2.353237 4.132969 4.652264 21 C 5.946967 3.786415 6.064052 4.199541 1.341379 22 C 1.711330 5.999798 10.139861 5.129198 5.858981 23 C 7.487971 3.588757 1.338551 4.990482 4.983477 24 C 3.976784 7.627181 11.121980 5.182234 6.599895 25 C 7.065152 5.348265 6.575761 4.016007 2.087414 26 C 4.701655 8.713971 12.424579 6.547416 7.723575 27 C 4.970655 8.055311 11.063233 4.902593 6.682888 28 C 6.075741 9.988526 13.527976 7.469159 8.741921 29 C 6.288126 9.417469 12.283785 6.072215 7.834037 30 C 6.762373 10.309718 13.468975 7.269238 8.795645 31 C 8.187136 11.699670 14.728095 8.494230 10.032718 32 H 2.769455 2.339244 6.064701 3.302164 4.100265 33 H 3.272964 3.889421 7.435483 2.587780 2.072560 34 H 3.395200 2.302457 6.348843 3.352500 2.058586 35 H 4.378032 4.953631 6.936573 2.522881 5.184636 36 H 4.785782 3.911466 5.444608 3.097272 5.164600 37 H 3.825269 4.606208 7.062939 3.842024 5.932259 38 H 5.199021 4.597065 6.386039 0.976439 2.440787 39 H 6.456624 4.490667 4.496179 2.321715 3.855008 40 H 6.931664 2.570470 2.607493 5.836679 5.199618 41 H 8.349395 5.192342 2.596162 4.753845 5.450062 42 H 5.850890 3.408402 6.088271 4.873183 2.131038 43 H 2.446997 6.809610 11.099118 6.172991 6.681551 44 H 8.000498 6.350295 7.067619 4.610709 3.128576 45 H 4.433104 8.685790 12.660776 7.042543 7.965543 46 H 4.898831 7.437356 10.140953 3.977016 6.031913 47 H 6.776344 10.845251 14.520872 8.507243 9.645836 48 H 7.111681 9.897077 12.404852 6.229692 8.143753 6 7 8 9 10 6 N 0.000000 7 N 5.083161 0.000000 8 N 6.952972 2.253223 0.000000 9 N 7.606586 10.681333 12.678919 0.000000 10 C 3.224180 2.970457 4.485736 10.370054 0.000000 11 C 2.492986 4.448790 5.927496 10.041519 1.560074 12 C 3.572255 2.424718 3.605067 10.414191 1.545752 13 C 4.664698 3.411213 4.380809 11.812146 1.533401 14 C 3.019096 5.375734 7.006748 10.087123 2.549144 15 C 1.297659 4.884210 6.485528 8.865570 2.552637 16 C 5.515486 4.292295 4.646085 12.912505 2.574999 17 C 5.490909 3.698248 4.703190 12.204547 2.546233 18 C 1.376120 5.980608 7.747675 6.861637 4.431539 19 C 6.845338 5.212913 5.189169 14.208960 3.864437 20 C 6.825960 4.722362 5.238273 13.557960 3.841314 21 C 6.045975 2.196891 1.322757 12.266195 3.592377 22 C 2.313536 6.461585 7.933197 7.770894 4.805638 23 C 7.387942 5.367775 5.444523 14.479848 4.329656 24 C 2.451807 6.695938 8.596797 5.392259 5.540088 25 C 6.392555 1.322913 1.352325 11.723875 4.116075 26 C 3.740694 7.870463 9.662119 4.830556 6.826804 27 C 2.826848 6.506054 8.586503 4.832317 5.600789 28 C 4.874538 8.729454 10.589153 3.508879 7.925212 29 C 4.211453 7.517118 9.613889 3.510406 6.892719 30 C 5.067721 8.575701 10.571389 2.591160 7.958767 31 C 6.462399 9.707608 11.709414 1.162439 9.276209 32 H 3.327736 4.961401 6.080311 10.932573 2.142770 33 H 2.954682 2.728081 4.164352 9.436981 2.158644 34 H 4.049810 3.300329 3.916926 11.093639 2.193286 35 H 2.785937 5.282412 7.155220 9.300031 2.825143 36 H 4.056493 5.498398 6.956210 11.049897 2.763665 37 H 3.253999 6.380949 7.966982 10.131318 3.498595 38 H 3.777766 1.925354 4.054113 9.700657 1.932045 39 H 5.262238 3.551820 4.948251 11.501528 2.706502 40 H 7.577891 6.046857 5.739946 15.048904 4.727423 41 H 7.568123 5.301546 5.829022 13.968107 4.711478 42 H 6.396408 3.225999 2.151505 12.873662 4.000533 43 H 3.357286 7.318628 8.674079 7.742369 5.824537 44 H 7.097033 2.102349 2.148838 11.886415 4.950526 45 H 4.104021 8.277720 9.912080 5.632104 7.118136 46 H 2.444919 5.768054 7.928501 5.652852 4.819334 47 H 5.841532 9.676520 11.460750 3.490060 8.904341 48 H 4.841158 7.659504 9.816205 3.492966 7.220767 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523221 2.527032 0.000000 14 C 1.529565 3.900439 3.069613 0.000000 15 C 1.504414 2.901996 3.869073 2.485099 0.000000 16 C 3.157560 3.097308 1.394913 3.824092 4.485286 17 C 3.565949 3.638281 1.396210 3.623923 4.912810 18 C 3.671426 4.438520 5.901754 4.274152 2.218383 19 C 4.436439 4.399977 2.450151 4.842499 5.822608 20 C 4.739936 4.802970 2.440806 4.679232 6.165202 21 C 4.893585 2.531437 3.603632 6.108197 5.427316 22 C 3.911266 4.569719 6.185960 4.754918 2.436670 23 C 5.068175 5.084808 2.796361 5.178937 6.523635 24 C 4.935945 5.559477 7.037320 5.324580 3.581297 25 C 5.633596 3.473874 4.211654 6.558322 6.141743 26 C 6.165649 6.695176 8.331526 6.599637 4.727131 27 C 5.214500 5.811805 7.050186 5.366704 4.117579 28 C 7.356297 7.822911 9.434296 7.673189 5.973912 29 C 6.576286 7.078874 8.319451 6.637611 5.502614 30 C 7.537834 7.995461 9.434207 7.694591 6.303147 31 C 8.912040 9.317597 10.733029 9.000040 7.713592 32 H 1.094573 2.816028 2.629862 2.151242 2.108007 33 H 2.798966 1.093128 3.462962 4.144958 2.576375 34 H 2.760919 1.090029 2.831261 4.230338 3.115544 35 H 2.163581 4.177924 3.541187 1.090941 2.740129 36 H 2.170765 4.235770 2.696345 1.093023 3.440312 37 H 2.163395 4.699191 4.010653 1.093056 2.718625 38 H 3.219036 2.407515 2.731217 3.776474 3.743806 39 H 3.754066 3.871600 2.129349 3.632915 4.938596 40 H 5.147720 5.083964 3.426217 5.620466 6.463350 41 H 5.623714 5.711579 3.426257 5.385125 7.023322 42 H 5.082382 2.871509 3.910995 6.383682 5.610273 43 H 4.945875 5.446540 7.187397 5.796317 3.496817 44 H 6.481441 4.456800 5.009812 7.273565 6.979414 45 H 6.352656 6.869971 8.599396 6.907780 4.857684 46 H 4.559821 5.213409 6.203723 4.604295 3.708122 47 H 8.296553 8.725022 10.418668 8.649087 6.871383 48 H 7.039582 7.512693 8.569163 6.966178 6.133628 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636051 6.810996 0.000000 19 C 1.384513 2.782517 7.994670 0.000000 20 C 2.757631 1.391010 8.145549 2.424299 0.000000 21 C 3.731613 4.287532 6.816650 4.489354 4.968087 22 C 6.652308 7.287896 1.372822 8.004556 8.553535 23 C 2.367712 2.385564 8.641804 1.386632 1.385719 24 C 7.909693 7.790312 1.469619 9.260208 9.158669 25 C 4.868453 4.321509 7.245400 5.534880 5.046595 26 C 9.121541 9.147836 2.509727 10.486507 10.512984 27 C 8.108520 7.569889 2.479904 9.409015 8.940809 28 C 10.316318 10.141109 3.778348 11.673629 11.519059 29 C 9.428807 8.737551 3.759335 10.712075 10.097870 30 C 10.459669 9.962892 4.270505 11.781736 11.336342 31 C 11.804710 11.180058 5.699207 13.112190 12.543597 32 H 2.737071 3.848256 4.306414 3.965330 4.814167 33 H 4.134940 4.488023 3.615759 5.466169 5.743746 34 H 2.891698 4.127454 4.771069 4.169373 5.121765 35 H 4.557338 3.838195 4.084242 5.576588 4.990189 36 H 3.362622 2.994983 5.340595 4.143300 3.838146 37 H 4.538617 4.624578 4.295102 5.499225 5.569501 38 H 4.017312 2.902304 4.920628 5.072545 4.221580 39 H 3.350989 1.084197 6.601646 3.866640 2.149058 40 H 2.152548 3.865871 8.646629 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399809 1.084098 42 H 3.659523 4.779492 7.089211 4.344935 5.339343 43 H 7.570611 8.327169 2.219003 8.912170 9.579549 44 H 5.755356 4.870733 7.951407 6.316561 5.500888 45 H 9.244933 9.539850 2.743338 10.612676 10.879377 46 H 7.344978 6.609517 2.665950 8.600273 7.968677 47 H 11.248121 11.171488 4.654609 12.614359 12.548295 48 H 9.768624 8.819951 4.627223 10.996850 10.146709 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034190 8.842612 0.000000 24 C 7.809810 2.537812 9.794829 0.000000 25 C 2.087964 7.656282 5.589210 7.938389 0.000000 26 C 8.860957 3.027164 11.096146 1.402481 9.063270 27 C 7.964325 3.773354 9.752140 1.402074 7.737871 28 C 9.897164 4.409801 12.199400 2.423938 9.886077 29 C 9.100249 4.955242 10.985604 2.424430 8.681888 30 C 10.010196 5.216336 12.154666 2.801101 9.716649 31 C 11.236210 6.621424 13.424534 4.229822 10.792586 32 H 4.930140 4.212458 4.835376 5.685513 6.023397 33 H 3.204909 3.814895 6.126654 4.638983 3.869540 34 H 2.645420 4.587723 5.111643 6.034207 4.133731 35 H 6.388382 4.860818 5.730770 4.884346 6.510176 36 H 6.128429 5.779457 4.318531 6.387737 6.558240 37 H 6.990515 4.636666 5.932661 5.352238 7.578211 38 H 3.678111 5.655544 5.122436 5.609585 3.143099 39 H 4.679312 7.269663 3.373134 7.411562 4.271877 40 H 4.997348 8.505799 2.161842 9.976032 6.280259 41 H 5.756634 9.426390 2.144062 9.831601 5.516530 42 H 1.081222 6.931545 5.128225 8.198181 3.147717 43 H 7.601012 1.080640 9.813833 2.947281 8.460974 44 H 3.133524 8.476904 6.176825 8.503731 1.081383 45 H 9.019487 2.730974 11.340575 2.164021 9.448682 46 H 7.351927 4.035941 8.845549 2.145650 7.018591 47 H 10.754763 5.070997 13.190495 3.407457 10.803955 48 H 9.422128 5.897061 11.138270 3.408125 8.776470 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425957 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805454 6.136423 8.072413 7.514955 8.387774 33 H 5.721134 4.944288 6.821108 6.181855 7.024369 34 H 7.062259 6.492118 8.281294 7.799422 8.611977 35 H 6.220054 4.672060 7.159066 5.857703 7.008465 36 H 7.680666 6.352788 8.737942 7.591589 8.703916 37 H 6.509326 5.543233 7.605428 6.793115 7.733956 38 H 6.934306 5.261461 7.787764 6.337037 7.532079 39 H 8.798632 7.011798 9.683936 8.086964 9.371951 40 H 11.143498 10.233305 12.379588 11.563792 12.577509 41 H 11.211136 9.483316 12.144314 10.562413 11.853843 42 H 9.180961 8.514079 10.297817 9.706152 10.541696 43 H 2.920382 4.319175 4.255578 5.319342 5.297543 44 H 9.627760 8.153077 10.338845 8.975501 10.043454 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391992 1.084236 3.872119 2.148119 3.397783 47 H 2.146964 3.872708 1.084749 3.408245 2.158093 48 H 3.873163 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787849 0.000000 33 H 8.341377 3.261744 0.000000 34 H 9.973416 2.603380 1.780094 0.000000 35 H 8.249901 3.058834 4.249797 4.735875 0.000000 36 H 9.982287 2.499364 4.712262 4.526216 1.776515 37 H 9.042459 2.476772 4.853562 4.871836 1.774489 38 H 8.699099 4.031753 2.587876 3.459651 3.476228 39 H 10.520377 4.305864 4.524067 4.585745 3.527379 40 H 13.934714 4.492640 6.144181 4.649094 6.449367 41 H 12.998067 5.792906 6.597531 6.122849 5.550063 42 H 11.814137 4.889316 3.590353 2.545346 6.820976 43 H 6.631978 5.145994 4.654042 5.368057 5.917959 44 H 11.022363 6.955345 4.763075 5.185875 7.106248 45 H 4.580462 6.837751 5.915657 7.074686 6.688183 46 H 4.597400 5.567244 4.465608 5.991624 3.809865 47 H 2.673270 8.950979 7.705390 9.117825 8.180214 48 H 2.674341 8.044093 6.679094 8.328971 6.072617 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977428 4.811924 0.000000 39 H 3.143803 4.689568 2.417420 0.000000 40 H 4.950452 6.148081 6.050198 4.949954 0.000000 41 H 4.505078 6.273575 4.772281 2.500856 4.298289 42 H 6.392269 7.163620 4.507812 5.346306 4.632087 43 H 6.816171 5.599050 6.648964 8.330250 9.345333 44 H 7.241570 8.324754 3.667310 4.655976 7.096513 45 H 7.994225 6.725769 7.455376 9.302773 11.180638 46 H 5.517916 4.926055 4.358917 5.995222 9.477002 47 H 9.725464 8.521596 8.815279 10.740887 13.282385 48 H 7.835112 7.203207 6.430017 8.063340 11.906463 41 42 43 44 45 41 H 0.000000 42 H 6.217303 0.000000 43 H 10.471572 7.594987 0.000000 44 H 5.780917 4.164694 9.283696 0.000000 45 H 11.649237 9.216754 2.258553 10.095779 0.000000 46 H 8.464617 7.965644 4.788852 7.408811 4.295501 47 H 13.195280 11.108152 4.705746 11.263762 2.454262 48 H 10.506722 10.117456 6.341172 8.951122 4.958070 46 47 48 46 H 0.000000 47 H 4.956865 0.000000 48 H 2.481874 4.303421 0.000000 Symmetry turned off 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 0.0625998 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7314211389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3033 2458. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 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 0.000000419 -0.000002157 -0.000001586 2 9 0.000000428 -0.000001746 -0.000000229 3 9 -0.000000041 0.000001006 0.000000325 4 8 -0.000000142 0.000000937 0.000000434 5 7 -0.000000499 -0.000000558 0.000002576 6 7 0.000000313 0.000000147 -0.000001318 7 7 0.000000281 0.000000075 0.000002350 8 7 0.000000015 -0.000001113 0.000004568 9 7 -0.000000205 0.000001895 -0.000000485 10 6 0.000000044 0.000000074 -0.000000018 11 6 -0.000000048 -0.000000264 -0.000001120 12 6 0.000000244 -0.000000928 0.000001135 13 6 -0.000000146 0.000000275 0.000000117 14 6 -0.000000013 0.000000675 -0.000002172 15 6 0.000000202 -0.000001095 -0.000001078 16 6 -0.000000253 -0.000000656 -0.000000394 17 6 -0.000000235 0.000001392 0.000000581 18 6 -0.000000097 -0.000000938 -0.000001412 19 6 0.000000431 -0.000000353 0.000000141 20 6 -0.000000401 0.000001660 0.000000559 21 6 0.000000014 -0.000001303 0.000003032 22 6 0.000000552 -0.000002178 -0.000001319 23 6 -0.000000312 0.000000747 0.000000068 24 6 0.000000254 -0.000000218 -0.000001003 25 6 -0.000000358 0.000000231 0.000003982 26 6 0.000000242 -0.000001045 -0.000001172 27 6 -0.000000232 0.000000961 -0.000000819 28 6 0.000000199 -0.000000440 -0.000000913 29 6 -0.000000344 0.000001512 -0.000000667 30 6 -0.000000083 0.000000830 -0.000000775 31 6 -0.000000271 0.000001384 -0.000000672 32 1 0.000000227 -0.000000912 -0.000001508 33 1 0.000000174 -0.000001098 0.000001127 34 1 0.000000313 -0.000001871 0.000000643 35 1 -0.000000202 0.000001531 -0.000001767 36 1 -0.000000074 0.000001190 -0.000002017 37 1 -0.000000003 0.000000552 -0.000002951 38 1 -0.000000298 0.000001241 0.000001373 39 1 -0.000000399 0.000002134 0.000000633 40 1 0.000000162 -0.000001121 -0.000000307 41 1 -0.000000539 0.000002589 0.000000614 42 1 0.000000384 -0.000002165 0.000002441 43 1 0.000000587 -0.000002804 -0.000001662 44 1 -0.000000294 0.000000862 0.000004511 45 1 0.000000403 -0.000001878 -0.000001730 46 1 -0.000000234 0.000001401 -0.000000487 47 1 0.000000260 -0.000000892 -0.000001364 48 1 -0.000000423 0.000002431 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004568 RMS 0.000001262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000087 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= -5.78D-11 DEPred=-2.38D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-9.37987245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37946 0.62054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 -0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 -0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 -0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 -0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 -0.00000 -0.00000 1.85559 A18 1.91960 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94539 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 -0.00000 0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 -0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 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D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.090234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709263 2.571364 2 9 0 -3.564334 -1.101392 1.742717 3 9 0 -7.000653 -1.092418 -1.427752 4 8 0 -0.861640 0.273343 -1.259780 5 7 0 -2.120104 2.033934 0.719877 6 7 0 1.546557 -1.026232 0.237132 7 7 0 -1.816563 2.732722 -0.393774 8 7 0 -3.499034 3.732977 0.722379 9 7 0 8.638079 0.955672 -1.671408 10 6 0 -1.551099 -0.214860 -0.139022 11 6 0 -0.886722 -1.567962 0.262908 12 6 0 -1.421559 0.801590 1.018302 13 6 0 -3.028170 -0.455070 -0.473508 14 6 0 -0.802799 -2.519043 -0.932070 15 6 0 0.476095 -1.389253 0.874508 16 6 0 -3.962144 -0.883091 0.470035 17 6 0 -3.505824 -0.255408 -1.770191 18 6 0 2.646860 -0.972228 1.061826 19 6 0 -5.298107 -1.104231 0.181634 20 6 0 -4.838131 -0.464443 -2.111033 21 6 0 -3.125354 2.640814 1.368312 22 6 0 2.399014 -1.310558 2.369016 23 6 0 -5.713729 -0.885734 -1.123076 24 6 0 3.941209 -0.567678 0.495450 25 6 0 -2.673271 3.739748 -0.348533 26 6 0 5.121315 -0.598872 1.252635 27 6 0 4.005420 -0.137053 -0.837310 28 6 0 6.329455 -0.207853 0.701078 29 6 0 5.208904 0.255607 -1.400074 30 6 0 6.380268 0.223322 -0.632146 31 6 0 7.625037 0.627037 -1.205566 32 1 0 -1.531938 -2.012258 1.027361 33 1 0 -0.362463 1.029546 1.164182 34 1 0 -1.834811 0.404879 1.945667 35 1 0 -0.143712 -2.105439 -1.696719 36 1 0 -1.792607 -2.678738 -1.367359 37 1 0 -0.405880 -3.486450 -0.613718 38 1 0 -1.052407 1.228939 -1.322047 39 1 0 -2.797164 0.066051 -2.525141 40 1 0 -5.986650 -1.434918 0.949959 41 1 0 -5.197079 -0.306499 -3.121715 42 1 0 -3.540240 2.262342 2.292254 43 1 0 3.081812 -1.342829 3.205991 44 1 0 -2.693207 4.502185 -1.115138 45 1 0 5.103086 -0.937937 2.283167 46 1 0 3.093026 -0.114488 -1.422627 47 1 0 7.237080 -0.236590 1.294436 48 1 0 5.248649 0.588897 -2.431708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603967 4.267252 6.291343 0.000000 5 N 5.065622 3.600315 6.181112 2.932995 0.000000 6 N 2.560129 5.328569 8.708100 3.119143 4.800215 7 N 5.924167 4.724376 6.524998 2.776758 1.349319 8 N 7.146088 4.941302 6.337889 4.780572 2.188195 9 N 9.347201 12.836925 15.774155 9.533083 11.073365 10 C 3.855030 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361181 2.389480 3.834542 12 C 3.663272 2.955944 6.379399 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417160 2.905839 14 C 3.915616 4.097597 6.379212 2.812166 5.019345 15 C 1.747908 4.142671 7.828810 3.018104 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458984 17 C 6.249028 3.613811 3.609941 2.744413 3.655372 18 C 2.535927 6.249739 9.964284 4.387582 5.646051 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946981 3.786421 6.064069 4.199546 1.341379 22 C 1.711330 5.999793 10.139860 5.129207 5.858986 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627169 11.121978 5.182230 6.599870 25 C 7.065169 5.348267 6.575772 4.016010 2.087414 26 C 4.701655 8.713967 12.424579 6.547423 7.723578 27 C 4.970654 8.055289 11.063227 4.902569 6.682819 28 C 6.075740 9.988518 13.527976 7.469161 8.741912 29 C 6.288125 9.417447 12.283779 6.072191 7.833966 30 C 6.762372 10.309702 13.468971 7.269227 8.795602 31 C 8.187135 11.699653 14.728092 8.494217 10.032670 32 H 2.769453 2.339241 6.064695 3.302164 4.100263 33 H 3.272983 3.889419 7.435484 2.587782 2.072560 34 H 3.395214 2.302454 6.348841 3.352500 2.058586 35 H 4.378021 4.953634 6.936584 2.522884 5.184639 36 H 4.785776 3.911472 5.444612 3.097266 5.164600 37 H 3.825253 4.606205 7.062936 3.842026 5.932258 38 H 5.199038 4.597064 6.386039 0.976439 2.440789 39 H 6.456630 4.490666 4.496179 2.321715 3.855012 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753846 5.450067 42 H 5.850900 3.408412 6.088293 4.873188 2.131038 43 H 2.446997 6.809606 11.099116 6.173001 6.681559 44 H 8.000516 6.350296 7.067630 4.610711 3.128576 45 H 4.433104 8.685792 12.660777 7.042559 7.965575 46 H 4.898829 7.437327 10.140943 3.976974 6.031814 47 H 6.776344 10.845248 14.520874 8.507251 9.645844 48 H 7.111680 9.897049 12.404843 6.229657 8.143657 6 7 8 9 10 6 N 0.000000 7 N 5.083144 0.000000 8 N 6.952950 2.253224 0.000000 9 N 7.606586 10.681282 12.678847 0.000000 10 C 3.224172 2.970456 4.485741 10.370038 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572236 2.424718 3.605066 10.414153 1.545752 13 C 4.664693 3.411212 4.380822 11.812134 1.533402 14 C 3.019104 5.375733 7.006756 10.087142 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552638 16 C 5.515480 4.292294 4.646098 12.912492 2.575000 17 C 5.490907 3.698249 4.703208 12.204542 2.546233 18 C 1.376119 5.980600 7.747657 6.861637 4.431535 19 C 6.845334 5.212913 5.189186 14.208950 3.864437 20 C 6.825959 4.722363 5.238295 13.557958 3.841314 21 C 6.045953 2.196891 1.322757 12.266131 3.592382 22 C 2.313537 6.461594 7.933197 7.770892 4.805642 23 C 7.387940 5.367775 5.444545 14.479842 4.329657 24 C 2.451807 6.695916 8.596764 5.392259 5.540079 25 C 6.392536 1.322913 1.352325 11.723810 4.116077 26 C 3.740693 7.870472 9.662117 4.830555 6.826806 27 C 2.826849 6.505983 8.586419 4.832317 5.600765 28 C 4.874537 8.729450 10.589136 3.508878 7.925210 29 C 4.211454 7.517042 9.613798 3.510406 6.892694 30 C 5.067721 8.575660 10.571330 2.591160 7.958753 31 C 6.462399 9.707560 11.709346 1.162439 9.276194 32 H 3.327738 4.961398 6.080313 10.932575 2.142769 33 H 2.954658 2.728084 4.164349 9.436937 2.158644 34 H 4.049792 3.300329 3.916926 11.093603 2.193285 35 H 2.785942 5.282414 7.155230 9.300048 2.825145 36 H 4.056498 5.498394 6.956219 11.049913 2.763663 37 H 3.254017 6.380948 7.966987 10.131354 3.498595 38 H 3.777757 1.925354 4.054117 9.700632 1.932045 39 H 5.262238 3.551822 4.948268 11.501525 2.706502 40 H 7.577886 6.046856 5.739961 15.048893 4.727424 41 H 7.568123 5.301548 5.829046 13.968109 4.711478 42 H 6.396385 3.225999 2.151505 12.873596 4.000539 43 H 3.357286 7.318641 8.674080 7.742366 5.824542 44 H 7.097015 2.102349 2.148838 11.886347 4.950528 45 H 4.104017 8.277759 9.912112 5.632104 7.118147 46 H 2.444923 5.767946 7.928385 5.652852 4.819296 47 H 5.841531 9.676534 11.460753 3.490059 8.904345 48 H 4.841161 7.659398 9.816082 3.492966 7.220734 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824095 4.485284 17 C 3.565948 3.638282 1.396210 3.623925 4.912811 18 C 3.671426 4.438509 5.901752 4.274155 2.218382 19 C 4.436437 4.399977 2.450150 4.842502 5.822605 20 C 4.739935 4.802972 2.440806 4.679234 6.165203 21 C 4.893587 2.531437 3.603644 6.108203 5.427312 22 C 3.911266 4.569723 6.185962 4.754914 2.436670 23 C 5.068174 5.084809 2.796362 5.178940 6.523634 24 C 4.935945 5.559456 7.037315 5.324589 3.581297 25 C 5.633597 3.473874 4.211660 6.558326 6.141742 26 C 6.165647 6.695178 8.331528 6.599630 4.727129 27 C 5.214503 5.811751 7.050169 5.366734 4.117580 28 C 7.356296 7.822904 9.434295 7.673188 5.973911 29 C 6.576289 7.078819 8.319434 6.637641 5.502615 30 C 7.537835 7.995428 9.434197 7.694606 6.303147 31 C 8.912041 9.317561 10.733018 9.000057 7.713592 32 H 1.094573 2.816026 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115538 35 H 2.163581 4.177924 3.541195 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731217 3.776474 3.743809 39 H 3.754066 3.871601 2.129349 3.632916 4.938598 40 H 5.147719 5.083965 3.426217 5.620469 6.463347 41 H 5.623713 5.711581 3.426257 5.385127 7.023323 42 H 5.082384 2.871509 3.911008 6.383689 5.610267 43 H 4.945875 5.446546 7.187400 5.796312 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979413 45 H 6.352651 6.869995 8.599404 6.907758 4.857680 46 H 4.559826 5.213330 6.203698 4.604344 3.708124 47 H 8.296551 8.725027 10.418672 8.649079 6.871382 48 H 7.039586 7.512621 8.569139 6.966220 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810996 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731625 4.287547 6.816632 4.489368 4.968105 22 C 6.652307 7.287899 1.372822 8.004554 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909686 7.790310 1.469619 9.260202 9.158669 25 C 4.868459 4.321519 7.245387 5.534888 5.046608 26 C 9.121539 9.147840 2.509727 10.486506 10.512987 27 C 8.108503 7.569879 2.479904 9.409002 8.940802 28 C 10.316315 10.141112 3.778348 11.673625 11.519062 29 C 9.428790 8.737540 3.759335 10.712061 10.097863 30 C 10.459658 9.962888 4.270505 11.781727 11.336339 31 C 11.804698 11.180052 5.699206 13.112180 12.543594 32 H 2.737067 3.848252 4.306414 3.965325 4.814162 33 H 4.134940 4.488025 3.615744 5.466168 5.743748 34 H 2.891696 4.127453 4.771056 4.169371 5.121764 35 H 4.557344 3.838204 4.084241 5.576596 4.990200 36 H 3.362627 2.994981 5.340597 4.143306 3.838146 37 H 4.538615 4.624577 4.295111 5.499222 5.569500 38 H 4.017312 2.902304 4.920627 5.072545 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646624 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659539 4.779509 7.089190 4.344954 5.339364 43 H 7.570610 8.327174 2.219003 8.912167 9.579551 44 H 5.755360 4.870742 7.951395 6.316567 5.500900 45 H 9.244937 9.539858 2.743337 10.612678 10.879383 46 H 7.344954 6.609499 2.665950 8.600254 7.968665 47 H 11.248121 11.171494 4.654609 12.614359 12.548300 48 H 9.768602 8.819935 4.627223 10.996832 10.146698 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034207 8.842611 0.000000 24 C 7.809778 2.537811 9.794826 0.000000 25 C 2.087964 7.656287 5.589221 7.938361 0.000000 26 C 8.860954 3.027165 11.096147 1.402481 9.063274 27 C 7.964249 3.773352 9.752131 1.402074 7.737791 28 C 9.897147 4.409801 12.199400 2.423938 9.886067 29 C 9.100167 4.955240 10.985596 2.424430 8.681801 30 C 10.010142 5.216335 12.154661 2.801100 9.716597 31 C 11.236149 6.621422 13.424528 4.229821 10.792526 32 H 4.930142 4.212458 4.835371 5.685515 6.023396 33 H 3.204906 3.814900 6.126655 4.638957 3.869540 34 H 2.645420 4.587724 5.111641 6.034186 4.133730 35 H 6.388390 4.860811 5.730780 4.884351 6.510184 36 H 6.128437 5.779454 4.318534 6.387744 6.558242 37 H 6.990519 4.636662 5.932659 5.352257 7.578214 38 H 3.678115 5.655555 5.122436 5.609575 3.143102 39 H 4.679326 7.269669 3.373134 7.411562 4.271888 40 H 4.997362 8.505795 2.161842 9.976025 6.280265 41 H 5.756652 9.426393 2.144062 9.831602 5.516544 42 H 1.081222 6.931540 5.128246 8.198146 3.147717 43 H 7.601012 1.080640 9.813832 2.947279 8.460982 44 H 3.133524 8.476911 6.176835 8.503704 1.081383 45 H 9.019515 2.730975 11.340578 2.164020 9.448721 46 H 7.351822 4.035938 8.845535 2.145650 7.018475 47 H 10.754764 5.070998 13.190497 3.407457 10.803965 48 H 9.422019 5.897059 11.138258 3.408125 8.776349 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136427 8.072412 7.514959 8.387776 33 H 5.721135 4.944222 6.821099 6.181790 7.024330 34 H 7.062258 6.492069 8.281285 7.799371 8.611945 35 H 6.220044 4.672090 7.159061 5.857733 7.008477 36 H 7.680659 6.352813 8.737940 7.591614 8.703928 37 H 6.509321 5.543287 7.605434 6.793169 7.733986 38 H 6.934316 5.261419 7.787766 6.336994 7.532058 39 H 8.798638 7.011789 9.683940 8.086955 9.371949 40 H 11.143495 10.233292 12.379583 11.563778 12.577499 41 H 11.211141 9.483312 12.144318 10.562410 11.853844 42 H 9.180953 8.514004 10.297796 9.706071 10.541641 43 H 2.920384 4.319171 4.255578 5.319338 5.297541 44 H 9.627767 8.152995 10.338836 8.975410 10.043401 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341335 3.261743 0.000000 34 H 9.973382 2.603376 1.780094 0.000000 35 H 8.249916 3.058834 4.249793 4.735873 0.000000 36 H 9.982301 2.499365 4.712259 4.526214 1.776515 37 H 9.042493 2.476770 4.853560 4.871831 1.774490 38 H 8.699074 4.031753 2.587879 3.459652 3.476231 39 H 10.520374 4.305861 4.524069 4.585745 3.527387 40 H 13.934704 4.492636 6.144181 4.649093 6.449374 41 H 12.998068 5.792902 6.597534 6.122849 5.550074 42 H 11.814076 4.889318 3.590348 2.545345 6.820984 43 H 6.631975 5.145994 4.654050 5.368061 5.917951 44 H 11.022301 6.955344 4.763075 5.185874 7.106255 45 H 4.580462 6.837745 5.915686 7.074707 6.688157 46 H 4.597401 5.567250 4.465513 5.991555 3.809920 47 H 2.673269 8.950978 7.705395 9.117828 8.180201 48 H 2.674341 8.044099 6.679010 8.328906 6.072661 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977422 4.811925 0.000000 39 H 3.143797 4.689567 2.417420 0.000000 40 H 4.950459 6.148079 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772282 2.500857 4.298288 42 H 6.392281 7.163623 4.507816 5.346321 4.632106 43 H 6.816168 5.599044 6.648977 8.330257 9.345329 44 H 7.241571 8.324757 3.667311 4.655986 7.096519 45 H 7.994205 6.725739 7.455403 9.302783 11.180639 46 H 5.517956 4.926135 4.358845 5.995204 9.476984 47 H 9.725455 8.521589 8.815291 10.740894 13.282383 48 H 7.835149 7.203279 6.429955 8.063325 11.906446 41 42 43 44 45 41 H 0.000000 42 H 6.217324 0.000000 43 H 10.471575 7.594982 0.000000 44 H 5.780931 4.164694 9.283705 0.000000 45 H 11.649243 9.216776 2.258559 10.095821 0.000000 46 H 8.464610 7.965544 4.788847 7.408692 4.295500 47 H 13.195286 11.108147 4.705748 11.263775 2.454263 48 H 10.506716 10.117352 6.341167 8.950993 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318272658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2296 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2902 1257. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000484 -0.000002317 -0.000001616 2 9 0.000000334 -0.000001753 -0.000000291 3 9 -0.000000169 0.000000985 0.000000259 4 8 -0.000000214 0.000001035 0.000000453 5 7 -0.000000038 -0.000000776 0.000002329 6 7 0.000000103 -0.000000149 -0.000001149 7 7 -0.000000110 0.000000303 0.000002823 8 7 -0.000000045 -0.000000848 0.000004111 9 7 -0.000000337 0.000001839 -0.000000469 10 6 0.000000006 0.000000046 0.000000164 11 6 0.000000097 -0.000000287 -0.000001216 12 6 0.000000166 -0.000001010 0.000001065 13 6 -0.000000053 0.000000296 0.000000106 14 6 -0.000000030 0.000000791 -0.000002097 15 6 0.000000190 -0.000000798 -0.000001206 16 6 0.000000070 -0.000000612 -0.000000089 17 6 -0.000000266 0.000001440 0.000000451 18 6 0.000000185 -0.000000894 -0.000001277 19 6 0.000000096 -0.000000409 -0.000000013 20 6 -0.000000339 0.000001692 0.000000463 21 6 0.000000115 -0.000001381 0.000002990 22 6 0.000000459 -0.000002053 -0.000001442 23 6 -0.000000185 0.000000759 0.000000195 24 6 0.000000139 -0.000000287 -0.000001071 25 6 -0.000000239 0.000000181 0.000003873 26 6 0.000000208 -0.000000945 -0.000001283 27 6 -0.000000161 0.000000901 -0.000000715 28 6 0.000000118 -0.000000400 -0.000001068 29 6 -0.000000283 0.000001460 -0.000000587 30 6 -0.000000135 0.000000823 -0.000000777 31 6 -0.000000130 0.000001432 -0.000000666 32 1 0.000000256 -0.000001004 -0.000001483 33 1 0.000000139 -0.000001085 0.000001082 34 1 0.000000310 -0.000001854 0.000000723 35 1 -0.000000205 0.000001507 -0.000001788 36 1 -0.000000105 0.000001153 -0.000002041 37 1 0.000000036 0.000000524 -0.000003003 38 1 -0.000000279 0.000001154 0.000001380 39 1 -0.000000418 0.000002151 0.000000607 40 1 0.000000211 -0.000001132 -0.000000236 41 1 -0.000000510 0.000002594 0.000000651 42 1 0.000000294 -0.000002228 0.000002677 43 1 0.000000587 -0.000002789 -0.000001649 44 1 -0.000000368 0.000000890 0.000004585 45 1 0.000000417 -0.000001864 -0.000001625 46 1 -0.000000225 0.000001396 -0.000000536 47 1 0.000000244 -0.000000881 -0.000001322 48 1 -0.000000424 0.000002404 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004585 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000019 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -2.50D-11 DEPred=-4.09D-11 R= 6.11D-01 Trust test= 6.11D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.32355514D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83291 0.16709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 -0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 -0.00000 0.00000 0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 -0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 -0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 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D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 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=-1.492593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709258 2.571364 2 9 0 -3.564335 -1.101394 1.742715 3 9 0 -7.000651 -1.092418 -1.427756 4 8 0 -0.861640 0.273347 -1.259778 5 7 0 -2.120108 2.033934 0.719882 6 7 0 1.546558 -1.026231 0.237131 7 7 0 -1.816566 2.732724 -0.393769 8 7 0 -3.499040 3.732974 0.722385 9 7 0 8.638082 0.955662 -1.671411 10 6 0 -1.551099 -0.214858 -0.139021 11 6 0 -0.886721 -1.567961 0.262908 12 6 0 -1.421560 0.801590 1.018304 13 6 0 -3.028170 -0.455069 -0.473509 14 6 0 -0.802797 -2.519039 -0.932072 15 6 0 0.476096 -1.389251 0.874507 16 6 0 -3.962145 -0.883092 0.470033 17 6 0 -3.505823 -0.255406 -1.770191 18 6 0 2.646861 -0.972226 1.061825 19 6 0 -5.298107 -1.104233 0.181631 20 6 0 -4.838129 -0.464441 -2.111034 21 6 0 -3.125359 2.640811 1.368317 22 6 0 2.399014 -1.310554 2.369016 23 6 0 -5.713728 -0.885734 -1.123078 24 6 0 3.941210 -0.567678 0.495449 25 6 0 -2.673276 3.739749 -0.348527 26 6 0 5.121314 -0.598862 1.252638 27 6 0 4.005424 -0.137064 -0.837315 28 6 0 6.329455 -0.207846 0.701080 29 6 0 5.208908 0.255593 -1.400080 30 6 0 6.380270 0.223317 -0.632148 31 6 0 7.625040 0.627029 -1.205569 32 1 0 -1.531937 -2.012258 1.027360 33 1 0 -0.362465 1.029548 1.164186 34 1 0 -1.834812 0.404877 1.945669 35 1 0 -0.143711 -2.105435 -1.696720 36 1 0 -1.792605 -2.678735 -1.367361 37 1 0 -0.405877 -3.486447 -0.613722 38 1 0 -1.052408 1.228943 -1.322044 39 1 0 -2.797163 0.066055 -2.525140 40 1 0 -5.986650 -1.434921 0.949955 41 1 0 -5.197077 -0.306495 -3.121717 42 1 0 -3.540245 2.262336 2.292257 43 1 0 3.081812 -1.342824 3.205992 44 1 0 -2.693213 4.502187 -1.115130 45 1 0 5.103084 -0.937917 2.283173 46 1 0 3.093031 -0.114506 -1.422634 47 1 0 7.237079 -0.236575 1.294440 48 1 0 5.248655 0.588873 -2.431716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603965 4.267252 6.291342 0.000000 5 N 5.065618 3.600315 6.181111 2.932995 0.000000 6 N 2.560129 5.328570 8.708100 3.119144 4.800218 7 N 5.924164 4.724376 6.524997 2.776759 1.349319 8 N 7.146084 4.941301 6.337886 4.780572 2.188195 9 N 9.347201 12.836929 15.774156 9.533086 11.073374 10 C 3.855029 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361182 2.389480 3.834542 12 C 3.663269 2.955944 6.379399 2.404623 1.447652 13 C 5.009698 2.369991 4.134902 2.417160 2.905838 14 C 3.915618 4.097596 6.379212 2.812166 5.019345 15 C 1.747908 4.142672 7.828811 3.018103 4.299114 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249027 3.613811 3.609941 2.744413 3.655372 18 C 2.535927 6.249741 9.964284 4.387582 5.646053 19 C 6.528530 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946978 3.786420 6.064067 4.199546 1.341379 22 C 1.711330 5.999794 10.139860 5.129206 5.858985 23 C 7.487971 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627171 11.121978 5.182231 6.599873 25 C 7.065166 5.348266 6.575770 4.016011 2.087414 26 C 4.701655 8.713967 12.424579 6.547422 7.723577 27 C 4.970654 8.055293 11.063228 4.902573 6.682831 28 C 6.075740 9.988519 13.527977 7.469161 8.741913 29 C 6.288125 9.417451 12.283780 6.072196 7.833978 30 C 6.762372 10.309705 13.468972 7.269229 8.795609 31 C 8.187135 11.699656 14.728093 8.494220 10.032679 32 H 2.769454 2.339241 6.064696 3.302164 4.100263 33 H 3.272979 3.889420 7.435484 2.587782 2.072560 34 H 3.395211 2.302454 6.348842 3.352500 2.058586 35 H 4.378023 4.953634 6.936583 2.522884 5.184639 36 H 4.785777 3.911471 5.444611 3.097266 5.164599 37 H 3.825255 4.606206 7.062936 3.842026 5.932259 38 H 5.199035 4.597064 6.386038 0.976439 2.440789 39 H 6.456629 4.490666 4.496179 2.321715 3.855012 40 H 6.931662 2.570471 2.607492 5.836679 5.199619 41 H 8.349397 5.192342 2.596162 4.753845 5.450067 42 H 5.850897 3.408410 6.088291 4.873187 2.131038 43 H 2.446997 6.809606 11.099117 6.173000 6.681557 44 H 8.000512 6.350295 7.067628 4.610712 3.128576 45 H 4.433104 8.685792 12.660777 7.042556 7.965568 46 H 4.898830 7.437332 10.140945 3.976981 6.031831 47 H 6.776344 10.845248 14.520874 8.507250 9.645842 48 H 7.111680 9.897054 12.404845 6.229663 8.143674 6 7 8 9 10 6 N 0.000000 7 N 5.083147 0.000000 8 N 6.952954 2.253224 0.000000 9 N 7.606586 10.681292 12.678859 0.000000 10 C 3.224173 2.970456 4.485741 10.370041 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572238 2.424718 3.605066 10.414160 1.545752 13 C 4.664694 3.411212 4.380820 11.812137 1.533402 14 C 3.019103 5.375734 7.006755 10.087140 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552637 16 C 5.515481 4.292294 4.646096 12.912495 2.575000 17 C 5.490908 3.698249 4.703206 12.204543 2.546233 18 C 1.376119 5.980601 7.747660 6.861637 4.431536 19 C 6.845334 5.212912 5.189183 14.208952 3.864437 20 C 6.825959 4.722363 5.238293 13.557959 3.841314 21 C 6.045956 2.196891 1.322757 12.266141 3.592382 22 C 2.313537 6.461593 7.933196 7.770892 4.805641 23 C 7.387940 5.367775 5.444542 14.479844 4.329657 24 C 2.451807 6.695920 8.596769 5.392259 5.540081 25 C 6.392539 1.322913 1.352326 11.723822 4.116077 26 C 3.740693 7.870471 9.662116 4.830556 6.826806 27 C 2.826849 6.505996 8.586433 4.832317 5.600769 28 C 4.874537 8.729450 10.589137 3.508878 7.925210 29 C 4.211454 7.517056 9.613813 3.510406 6.892698 30 C 5.067721 8.575667 10.571340 2.591161 7.958755 31 C 6.462399 9.707569 11.709358 1.162439 9.276197 32 H 3.327738 4.961398 6.080312 10.932575 2.142769 33 H 2.954661 2.728084 4.164349 9.436944 2.158644 34 H 4.049794 3.300329 3.916926 11.093609 2.193285 35 H 2.785941 5.282415 7.155230 9.300045 2.825146 36 H 4.056497 5.498394 6.956218 11.049911 2.763663 37 H 3.254015 6.380949 7.966987 10.131350 3.498595 38 H 3.777759 1.925354 4.054117 9.700637 1.932045 39 H 5.262237 3.551822 4.948267 11.501526 2.706502 40 H 7.577887 6.046855 5.739959 15.048895 4.727424 41 H 7.568123 5.301548 5.829044 13.968109 4.711478 42 H 6.396388 3.225999 2.151504 12.873606 4.000539 43 H 3.357286 7.318639 8.674079 7.742366 5.824541 44 H 7.097018 2.102349 2.148838 11.886360 4.950528 45 H 4.104018 8.277752 9.912105 5.632104 7.118145 46 H 2.444922 5.767966 7.928406 5.652853 4.819303 47 H 5.841531 9.676531 11.460751 3.490059 8.904344 48 H 4.841160 7.659417 9.816104 3.492967 7.220740 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824094 4.485284 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438510 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842502 5.822605 20 C 4.739935 4.802972 2.440806 4.679234 6.165203 21 C 4.893586 2.531437 3.603643 6.108202 5.427313 22 C 3.911266 4.569722 6.185961 4.754914 2.436670 23 C 5.068174 5.084809 2.796362 5.178939 6.523634 24 C 4.935945 5.559459 7.037316 5.324588 3.581297 25 C 5.633597 3.473874 4.211659 6.558326 6.141742 26 C 6.165647 6.695177 8.331528 6.599632 4.727130 27 C 5.214502 5.811760 7.050172 5.366729 4.117580 28 C 7.356297 7.822904 9.434295 7.673189 5.973911 29 C 6.576288 7.078828 8.319437 6.637637 5.502615 30 C 7.537835 7.995433 9.434199 7.694604 6.303147 31 C 8.912041 9.317567 10.733020 9.000055 7.713592 32 H 1.094573 2.816026 2.629859 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144956 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115538 35 H 2.163581 4.177924 3.541194 1.090941 2.740126 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743809 39 H 3.754066 3.871601 2.129349 3.632915 4.938597 40 H 5.147719 5.083965 3.426217 5.620469 6.463348 41 H 5.623713 5.711581 3.426257 5.385127 7.023323 42 H 5.082384 2.871508 3.911007 6.383688 5.610267 43 H 4.945875 5.446545 7.187399 5.796313 3.496817 44 H 6.481442 4.456799 5.009816 7.273568 6.979414 45 H 6.352652 6.869990 8.599402 6.907762 4.857680 46 H 4.559825 5.213344 6.203702 4.604336 3.708124 47 H 8.296551 8.725025 10.418671 8.649081 6.871382 48 H 7.039586 7.512634 8.569144 6.966213 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810996 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731623 4.287546 6.816634 4.489366 4.968104 22 C 6.652307 7.287899 1.372822 8.004554 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909687 7.790311 1.469619 9.260203 9.158669 25 C 4.868457 4.321518 7.245389 5.534886 5.046606 26 C 9.121540 9.147839 2.509727 10.486506 10.512986 27 C 8.108506 7.569881 2.479904 9.409004 8.940804 28 C 10.316315 10.141111 3.778348 11.673626 11.519061 29 C 9.428793 8.737542 3.759335 10.712064 10.097865 30 C 10.459660 9.962889 4.270505 11.781728 11.336340 31 C 11.804700 11.180054 5.699207 13.112182 12.543595 32 H 2.737068 3.848253 4.306414 3.965326 4.814163 33 H 4.134940 4.488025 3.615746 5.466169 5.743748 34 H 2.891696 4.127453 4.771057 4.169371 5.121765 35 H 4.557344 3.838203 4.084241 5.576595 4.990199 36 H 3.362626 2.994981 5.340597 4.143305 3.838146 37 H 4.538615 4.624577 4.295111 5.499222 5.569500 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149059 40 H 2.152548 3.865870 8.646625 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659537 4.779507 7.089192 4.344952 5.339362 43 H 7.570611 8.327173 2.219003 8.912168 9.579551 44 H 5.755358 4.870742 7.951397 6.316565 5.500898 45 H 9.244936 9.539856 2.743337 10.612677 10.879382 46 H 7.344959 6.609503 2.665950 8.600258 7.968667 47 H 11.248121 11.171493 4.654609 12.614359 12.548300 48 H 9.768606 8.819938 4.627223 10.996835 10.146700 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034205 8.842611 0.000000 24 C 7.809782 2.537811 9.794827 0.000000 25 C 2.087964 7.656286 5.589219 7.938366 0.000000 26 C 8.860953 3.027165 11.096147 1.402481 9.063273 27 C 7.964262 3.773352 9.752133 1.402074 7.737805 28 C 9.897149 4.409801 12.199400 2.423938 9.886068 29 C 9.100181 4.955240 10.985597 2.424430 8.681817 30 C 10.010151 5.216335 12.154662 2.801100 9.716606 31 C 11.236159 6.621422 13.424530 4.229821 10.792537 32 H 4.930141 4.212458 4.835372 5.685514 6.023396 33 H 3.204906 3.814899 6.126655 4.638961 3.869540 34 H 2.645420 4.587723 5.111642 6.034189 4.133730 35 H 6.388390 4.860812 5.730779 4.884350 6.510184 36 H 6.128436 5.779455 4.318534 6.387743 6.558242 37 H 6.990518 4.636663 5.932658 5.352256 7.578214 38 H 3.678116 5.655553 5.122436 5.609577 3.143103 39 H 4.679325 7.269668 3.373134 7.411562 4.271887 40 H 4.997360 8.505796 2.161842 9.976026 6.280264 41 H 5.756651 9.426392 2.144062 9.831602 5.516543 42 H 1.081221 6.931539 5.128244 8.198151 3.147717 43 H 7.601011 1.080640 9.813833 2.947280 8.460980 44 H 3.133524 8.476910 6.176833 8.503709 1.081383 45 H 9.019508 2.730975 11.340577 2.164020 9.448713 46 H 7.351840 4.035938 8.845538 2.145650 7.018496 47 H 10.754762 5.070998 13.190497 3.407457 10.803963 48 H 9.422038 5.897059 11.138261 3.408126 8.776371 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136426 8.072412 7.514958 8.387776 33 H 5.721134 4.944233 6.821100 6.181801 7.024336 34 H 7.062257 6.492076 8.281285 7.799379 8.611950 35 H 6.220045 4.672085 7.159062 5.857728 7.008475 36 H 7.680661 6.352809 8.737940 7.591610 8.703926 37 H 6.509323 5.543279 7.605434 6.793161 7.733983 38 H 6.934314 5.261426 7.787766 6.337002 7.532061 39 H 8.798637 7.011790 9.683939 8.086957 9.371949 40 H 11.143495 10.233294 12.379584 11.563781 12.577501 41 H 11.211140 9.483313 12.144318 10.562410 11.853844 42 H 9.180952 8.514016 10.297797 9.706084 10.541649 43 H 2.920383 4.319172 4.255578 5.319339 5.297541 44 H 9.627765 8.153010 10.338838 8.975427 10.043410 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341342 3.261743 0.000000 34 H 9.973387 2.603376 1.780094 0.000000 35 H 8.249913 3.058834 4.249794 4.735873 0.000000 36 H 9.982299 2.499365 4.712259 4.526214 1.776515 37 H 9.042489 2.476770 4.853560 4.871831 1.774490 38 H 8.699079 4.031753 2.587879 3.459652 3.476232 39 H 10.520375 4.305861 4.524069 4.585745 3.527387 40 H 13.934706 4.492637 6.144181 4.649093 6.449374 41 H 12.998068 5.792902 6.597533 6.122849 5.550073 42 H 11.814085 4.889317 3.590348 2.545345 6.820983 43 H 6.631976 5.145994 4.654048 5.368060 5.917952 44 H 11.022312 6.955344 4.763075 5.185874 7.106256 45 H 4.580463 6.837746 5.915680 7.074702 6.688161 46 H 4.597401 5.567249 4.465529 5.991566 3.809910 47 H 2.673269 8.950978 7.705394 9.117826 8.180203 48 H 2.674341 8.044098 6.679025 8.328917 6.072653 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977422 4.811925 0.000000 39 H 3.143797 4.689567 2.417420 0.000000 40 H 4.950459 6.148079 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772282 2.500857 4.298288 42 H 6.392279 7.163622 4.507816 5.346320 4.632103 43 H 6.816169 5.599045 6.648975 8.330256 9.345330 44 H 7.241571 8.324757 3.667312 4.655985 7.096517 45 H 7.994209 6.725746 7.455398 9.302781 11.180639 46 H 5.517949 4.926122 4.358858 5.995208 9.476987 47 H 9.725457 8.521592 8.815289 10.740893 13.282383 48 H 7.835142 7.203268 6.429966 8.063328 11.906449 41 42 43 44 45 41 H 0.000000 42 H 6.217322 0.000000 43 H 10.471575 7.594981 0.000000 44 H 5.780930 4.164694 9.283704 0.000000 45 H 11.649242 9.216770 2.258558 10.095813 0.000000 46 H 8.464611 7.965560 4.788848 7.408714 4.295500 47 H 13.195286 11.108146 4.705747 11.263773 2.454263 48 H 10.506717 10.117370 6.341168 8.951016 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758246 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317231138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3534 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3141 2896. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000489 -0.000002300 -0.000001663 2 9 0.000000342 -0.000001743 -0.000000325 3 9 -0.000000142 0.000000991 0.000000270 4 8 -0.000000225 0.000001086 0.000000455 5 7 0.000000096 -0.000000818 0.000002217 6 7 0.000000061 -0.000000123 -0.000001145 7 7 -0.000000192 0.000000306 0.000002802 8 7 -0.000000038 -0.000000765 0.000004032 9 7 -0.000000230 0.000001895 -0.000000516 10 6 0.000000047 0.000000059 0.000000146 11 6 0.000000117 -0.000000279 -0.000001181 12 6 0.000000157 -0.000001018 0.000001054 13 6 -0.000000031 0.000000309 0.000000114 14 6 -0.000000032 0.000000780 -0.000002080 15 6 0.000000163 -0.000000834 -0.000001193 16 6 0.000000096 -0.000000635 0.000000014 17 6 -0.000000303 0.000001441 0.000000389 18 6 0.000000213 -0.000000899 -0.000001233 19 6 0.000000077 -0.000000406 -0.000000002 20 6 -0.000000314 0.000001691 0.000000470 21 6 0.000000069 -0.000001321 0.000003003 22 6 0.000000449 -0.000002072 -0.000001446 23 6 -0.000000235 0.000000763 0.000000121 24 6 0.000000125 -0.000000286 -0.000001111 25 6 -0.000000208 0.000000116 0.000003952 26 6 0.000000293 -0.000000956 -0.000001289 27 6 -0.000000099 0.000000951 -0.000000757 28 6 0.000000177 -0.000000331 -0.000001348 29 6 -0.000000056 0.000001488 -0.000000441 30 6 0.000000022 0.000000877 -0.000000857 31 6 -0.000000665 0.000001243 -0.000000413 32 1 0.000000242 -0.000001001 -0.000001489 33 1 0.000000133 -0.000001086 0.000001076 34 1 0.000000295 -0.000001868 0.000000749 35 1 -0.000000199 0.000001512 -0.000001797 36 1 -0.000000113 0.000001150 -0.000002048 37 1 0.000000035 0.000000528 -0.000003005 38 1 -0.000000270 0.000001124 0.000001385 39 1 -0.000000423 0.000002142 0.000000618 40 1 0.000000205 -0.000001130 -0.000000227 41 1 -0.000000503 0.000002587 0.000000669 42 1 0.000000267 -0.000002261 0.000002751 43 1 0.000000593 -0.000002790 -0.000001648 44 1 -0.000000368 0.000000872 0.000004602 45 1 0.000000409 -0.000001897 -0.000001612 46 1 -0.000000248 0.000001412 -0.000000524 47 1 0.000000183 -0.000000909 -0.000001337 48 1 -0.000000458 0.000002406 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004602 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000043 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -1.36D-11 DEPred=-1.49D-12 R= 9.14D+00 Trust test= 9.14D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.98821663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63846 0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 -0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 -0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 -0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 0.00000 -0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13334 0.00000 0.00000 -0.00001 -0.00001 3.13333 D5 -2.80375 -0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10328 0.00000 0.00000 0.00001 0.00001 3.10329 D9 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 0.00000 0.00000 0.00001 0.00001 -0.98960 D11 1.09528 0.00000 0.00000 0.00001 0.00001 1.09528 D12 -3.12681 0.00000 0.00000 0.00001 0.00001 -3.12680 D13 2.10344 0.00000 0.00000 0.00002 0.00002 2.10346 D14 -2.09486 0.00000 0.00000 0.00002 0.00002 -2.09484 D15 -0.03376 0.00000 0.00000 0.00002 0.00002 -0.03374 D16 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00619 D17 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D18 -3.10328 -0.00000 0.00000 -0.00001 -0.00001 -3.10328 D19 0.04556 0.00000 0.00000 -0.00001 -0.00001 0.04555 D20 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00668 D21 -3.12327 0.00000 0.00000 0.00000 0.00000 -3.12327 D22 0.00322 0.00000 0.00000 -0.00000 -0.00000 0.00322 D23 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13439 D24 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D27 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D30 -0.91556 0.00000 0.00000 0.00001 0.00001 -0.91555 D31 1.25025 -0.00000 0.00000 0.00001 0.00001 1.25025 D32 -2.98393 0.00000 0.00000 0.00001 0.00001 -2.98393 D33 -2.98616 0.00000 0.00000 0.00000 0.00000 -2.98615 D34 -0.82035 0.00000 0.00000 0.00000 0.00000 -0.82035 D35 1.22865 0.00000 0.00000 0.00000 0.00000 1.22866 D36 1.18096 0.00000 0.00000 0.00001 0.00001 1.18097 D37 -2.93641 -0.00000 0.00000 0.00001 0.00001 -2.93641 D38 -0.88741 0.00000 0.00000 0.00001 0.00001 -0.88741 D39 1.16969 -0.00000 0.00000 -0.00000 -0.00000 1.16968 D40 -0.91474 0.00000 0.00000 -0.00000 -0.00000 -0.91474 D41 -3.01566 -0.00000 0.00000 -0.00000 -0.00000 -3.01566 D42 -3.06226 -0.00000 0.00000 -0.00000 -0.00000 -3.06226 D43 1.13650 0.00000 0.00000 -0.00000 -0.00000 1.13650 D44 -0.96442 -0.00000 0.00000 -0.00000 -0.00000 -0.96442 D45 -0.95673 -0.00000 0.00000 -0.00000 -0.00000 -0.95674 D46 -3.04116 0.00000 0.00000 -0.00001 -0.00001 -3.04116 D47 1.14110 -0.00000 0.00000 -0.00000 -0.00000 1.14110 D48 -3.09023 0.00000 0.00000 -0.00000 -0.00000 -3.09024 D49 0.05674 0.00000 0.00000 0.00000 0.00000 0.05674 D50 1.13268 0.00000 0.00000 -0.00000 -0.00000 1.13268 D51 -2.00353 0.00000 0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 -0.00000 0.00000 0.00000 0.00000 -0.97995 D53 2.16702 -0.00000 0.00000 0.00000 0.00000 2.16703 D54 1.12570 0.00000 0.00000 0.00001 0.00001 1.12570 D55 -0.97618 0.00000 0.00000 0.00001 0.00001 -0.97617 D56 -3.06617 0.00000 0.00000 0.00001 0.00001 -3.06616 D57 -1.06771 -0.00000 0.00000 0.00001 0.00001 -1.06770 D58 3.11360 -0.00000 0.00000 0.00001 0.00001 3.11361 D59 1.02361 -0.00000 0.00000 0.00001 0.00001 1.02362 D60 -3.11752 0.00000 0.00000 0.00001 0.00001 -3.11751 D61 1.06379 0.00000 0.00000 0.00001 0.00001 1.06380 D62 -1.02620 0.00000 0.00000 0.00001 0.00001 -1.02619 D63 1.92717 0.00000 0.00000 0.00003 0.00003 1.92720 D64 -1.24112 0.00000 0.00000 0.00003 0.00003 -1.24109 D65 -2.17871 0.00000 0.00000 0.00003 0.00003 -2.17868 D66 0.93617 0.00000 0.00000 0.00003 0.00003 0.93621 D67 -0.11112 0.00000 0.00000 0.00003 0.00003 -0.11109 D68 3.00377 0.00000 0.00000 0.00003 0.00003 3.00380 D69 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D70 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D71 3.13620 0.00000 0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D74 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D75 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D86 -3.13559 0.00000 0.00000 0.00001 0.00001 -3.13558 D87 3.13902 -0.00000 0.00000 -0.00001 -0.00001 3.13901 D88 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D89 -3.04739 0.00000 0.00000 0.00007 0.00007 -3.04732 D90 0.09478 0.00000 0.00000 0.00007 0.00007 0.09486 D91 0.09869 0.00000 0.00000 0.00008 0.00008 0.09877 D92 -3.04232 0.00000 0.00000 0.00008 0.00008 -3.04224 D93 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13666 D102 0.01224 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00001 0.00001 -3.12992 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14008 D109 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 0.00000 0.00000 -0.00001 -0.00001 3.13215 D112 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000431 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.706372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709300 2.571364 2 9 0 -3.564330 -1.101365 1.742730 3 9 0 -7.000663 -1.092411 -1.427723 4 8 0 -0.861639 0.273305 -1.259800 5 7 0 -2.120076 2.033936 0.719841 6 7 0 1.546547 -1.026237 0.237138 7 7 0 -1.816534 2.732704 -0.393823 8 7 0 -3.498975 3.733003 0.722337 9 7 0 8.638050 0.955755 -1.671380 10 6 0 -1.551096 -0.214876 -0.139032 11 6 0 -0.886729 -1.567977 0.262917 12 6 0 -1.421542 0.801588 1.018279 13 6 0 -3.028171 -0.455080 -0.473507 14 6 0 -0.802814 -2.519075 -0.932048 15 6 0 0.476089 -1.389271 0.874514 16 6 0 -3.962145 -0.883079 0.470047 17 6 0 -3.505830 -0.255433 -1.770190 18 6 0 2.646853 -0.972243 1.061829 19 6 0 -5.298111 -1.104214 0.181655 20 6 0 -4.838140 -0.464463 -2.111023 21 6 0 -3.125307 2.640842 1.368280 22 6 0 2.399013 -1.310591 2.369016 23 6 0 -5.713737 -0.885733 -1.123056 24 6 0 3.941198 -0.567677 0.495456 25 6 0 -2.673225 3.739745 -0.348585 26 6 0 5.121320 -0.598954 1.252614 27 6 0 4.005389 -0.136949 -0.837273 28 6 0 6.329455 -0.207913 0.701062 29 6 0 5.208868 0.255732 -1.400031 30 6 0 6.380247 0.223366 -0.632130 31 6 0 7.625011 0.627102 -1.205544 32 1 0 -1.531950 -2.012257 1.027376 33 1 0 -0.362443 1.029534 1.164154 34 1 0 -1.834796 0.404892 1.945649 35 1 0 -0.143718 -2.105491 -1.696699 36 1 0 -1.792622 -2.678763 -1.367339 37 1 0 -0.405909 -3.486484 -0.613680 38 1 0 -1.052399 1.228902 -1.322080 39 1 0 -2.797171 0.066008 -2.525148 40 1 0 -5.986653 -1.434884 0.949987 41 1 0 -5.197092 -0.306532 -3.121707 42 1 0 -3.540189 2.262389 2.292231 43 1 0 3.081814 -1.342864 3.205989 44 1 0 -2.693157 4.502171 -1.115200 45 1 0 5.103106 -0.938107 2.283117 46 1 0 3.092983 -0.114323 -1.422568 47 1 0 7.237093 -0.236715 1.294397 48 1 0 5.248598 0.589101 -2.431639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603984 4.267253 6.291343 0.000000 5 N 5.065648 3.600317 6.181117 2.932996 0.000000 6 N 2.560129 5.328557 8.708097 3.119134 4.800186 7 N 5.924194 4.724376 6.525001 2.776757 1.349319 8 N 7.146112 4.941314 6.337917 4.780577 2.188195 9 N 9.347198 12.836899 15.774147 9.533060 11.073287 10 C 3.855045 2.894824 5.668208 1.403493 2.473571 11 C 2.831674 3.094692 6.361180 2.389481 3.834541 12 C 3.663297 2.955943 6.379400 2.404624 1.447652 13 C 5.009707 2.369991 4.134902 2.417160 2.905842 14 C 3.915602 4.097598 6.379217 2.812165 5.019346 15 C 1.747907 4.142665 7.828809 3.018108 4.299109 16 C 5.222585 1.351158 3.588585 3.733997 3.458987 17 C 6.249035 3.613811 3.609941 2.744414 3.655377 18 C 2.535926 6.249728 9.964281 4.387582 5.646033 19 C 6.528530 2.333015 2.342845 4.863911 4.498615 20 C 7.393886 4.108485 2.353237 4.132970 4.652275 21 C 5.947005 3.786432 6.064091 4.199551 1.341379 22 C 1.711330 5.999789 10.139859 5.129219 5.858993 23 C 7.487973 3.588757 1.338550 4.990483 4.983486 24 C 3.976784 7.627154 11.121974 5.182222 6.599832 25 C 7.065195 5.348272 6.575789 4.016013 2.087413 26 C 4.701655 8.713963 12.424580 6.547432 7.723585 27 C 4.970652 8.055257 11.063215 4.902530 6.682714 28 C 6.075740 9.988510 13.527976 7.469163 8.741900 29 C 6.288123 9.417413 12.283767 6.072153 7.833856 30 C 6.762370 10.309679 13.468964 7.269208 8.795538 31 C 8.187133 11.699627 14.728084 8.494195 10.032597 32 H 2.769451 2.339236 6.064689 3.302164 4.100262 33 H 3.273010 3.889417 7.435485 2.587786 2.072561 34 H 3.395237 2.302449 6.348838 3.352500 2.058586 35 H 4.378006 4.953638 6.936597 2.522888 5.184642 36 H 4.785766 3.911479 5.444617 3.097257 5.164599 37 H 3.825229 4.606201 7.062934 3.842027 5.932258 38 H 5.199059 4.597065 6.386040 0.976439 2.440790 39 H 6.456639 4.490666 4.496179 2.321715 3.855017 40 H 6.931661 2.570472 2.607491 5.836680 5.199625 41 H 8.349402 5.192342 2.596162 4.753846 5.450074 42 H 5.850921 3.408427 6.088318 4.873193 2.131038 43 H 2.446999 6.809603 11.099116 6.173014 6.681570 44 H 8.000541 6.350301 7.067647 4.610713 3.128575 45 H 4.433103 8.685800 12.660781 7.042583 7.965628 46 H 4.898826 7.437283 10.140926 3.976906 6.031659 47 H 6.776345 10.845246 14.520877 8.507262 9.645858 48 H 7.111678 9.897007 12.404827 6.229601 8.143509 6 7 8 9 10 6 N 0.000000 7 N 5.083116 0.000000 8 N 6.952919 2.253224 0.000000 9 N 7.606586 10.681200 12.678737 0.000000 10 C 3.224160 2.970454 4.485748 10.370013 0.000000 11 C 2.492986 4.448786 5.927502 10.041522 1.560074 12 C 3.572209 2.424718 3.605066 10.414098 1.545752 13 C 4.664685 3.411213 4.380837 11.812116 1.533402 14 C 3.019116 5.375732 7.006765 10.087169 2.549144 15 C 1.297660 4.884207 6.485521 8.865570 2.552638 16 C 5.515472 4.292295 4.646115 12.912472 2.575001 17 C 5.490904 3.698252 4.703229 12.204530 2.546234 18 C 1.376119 5.980584 7.747632 6.861636 4.431529 19 C 6.845327 5.212915 5.189209 14.208933 3.864438 20 C 6.825957 4.722367 5.238322 13.557950 3.841315 21 C 6.045922 2.196892 1.322757 12.266035 3.592388 22 C 2.313537 6.461606 7.933199 7.770889 4.805648 23 C 7.387936 5.367779 5.444572 14.479832 4.329657 24 C 2.451807 6.695880 8.596715 5.392258 5.540067 25 C 6.392507 1.322913 1.352326 11.723708 4.116080 26 C 3.740690 7.870484 9.662119 4.830554 6.826810 27 C 2.826853 6.505870 8.586291 4.832317 5.600727 28 C 4.874535 8.729442 10.589114 3.508877 7.925207 29 C 4.211456 7.516923 9.613657 3.510406 6.892656 30 C 5.067720 8.575593 10.571243 2.591160 7.958731 31 C 6.462398 9.707483 11.709245 1.162439 9.276169 32 H 3.327740 4.961395 6.080316 10.932579 2.142768 33 H 2.954624 2.728087 4.164346 9.436874 2.158644 34 H 4.049768 3.300329 3.916926 11.093550 2.193284 35 H 2.785949 5.282416 7.155242 9.300071 2.825149 36 H 4.056506 5.498389 6.956230 11.049936 2.763660 37 H 3.254042 6.380947 7.966994 10.131407 3.498595 38 H 3.777742 1.925352 4.054121 9.700589 1.932044 39 H 5.262235 3.551824 4.948286 11.501515 2.706501 40 H 7.577879 6.046859 5.739984 15.048876 4.727425 41 H 7.568123 5.301553 5.829075 13.968105 4.711479 42 H 6.396355 3.225999 2.151505 12.873501 4.000546 43 H 3.357286 7.318656 8.674085 7.742360 5.824550 44 H 7.096986 2.102348 2.148839 11.886238 4.950529 45 H 4.104011 8.277819 9.912169 5.632103 7.118165 46 H 2.444929 5.767776 7.928206 5.652853 4.819237 47 H 5.841528 9.676554 11.460763 3.490057 8.904351 48 H 4.841165 7.659231 9.815891 3.492966 7.220683 11 12 13 14 15 11 C 0.000000 12 C 2.543901 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529566 3.900436 3.069618 0.000000 15 C 1.504414 2.901988 3.869072 2.485099 0.000000 16 C 3.157557 3.097309 1.394914 3.824098 4.485281 17 C 3.565948 3.638284 1.396210 3.623928 4.912813 18 C 3.671426 4.438493 5.901747 4.274159 2.218382 19 C 4.436436 4.399977 2.450150 4.842506 5.822602 20 C 4.739935 4.802974 2.440806 4.679238 6.165203 21 C 4.893589 2.531437 3.603658 6.108210 5.427307 22 C 3.911266 4.569730 6.185965 4.754908 2.436670 23 C 5.068174 5.084811 2.796362 5.178944 6.523633 24 C 4.935946 5.559426 7.037306 5.324601 3.581297 25 C 5.633598 3.473873 4.211668 6.558331 6.141739 26 C 6.165644 6.695183 8.331531 6.599619 4.727127 27 C 5.214507 5.811670 7.050142 5.366779 4.117582 28 C 7.356295 7.822895 9.434293 7.673186 5.973909 29 C 6.576293 7.078738 8.319406 6.637687 5.502617 30 C 7.537836 7.995380 9.434182 7.694628 6.303147 31 C 8.912041 9.317508 10.733000 9.000081 7.713591 32 H 1.094573 2.816024 2.629854 2.151243 2.108008 33 H 2.798959 1.093128 3.462964 4.144951 2.576363 34 H 2.760911 1.090029 2.831257 4.230332 3.115532 35 H 2.163581 4.177923 3.541204 1.090941 2.740122 36 H 2.170765 4.235766 2.696347 1.093023 3.440312 37 H 2.163395 4.699187 4.010651 1.093055 2.718629 38 H 3.219036 2.407517 2.731217 3.776473 3.743812 39 H 3.754065 3.871602 2.129348 3.632917 4.938600 40 H 5.147718 5.083966 3.426218 5.620473 6.463344 41 H 5.623713 5.711583 3.426258 5.385131 7.023324 42 H 5.082388 2.871508 3.911024 6.383698 5.610261 43 H 4.945876 5.446556 7.187404 5.796306 3.496818 44 H 6.481442 4.456798 5.009825 7.273572 6.979410 45 H 6.352643 6.870036 8.599416 6.907723 4.857674 46 H 4.559833 5.213210 6.203657 4.604419 3.708128 47 H 8.296548 8.725037 10.418677 8.649065 6.871380 48 H 7.039593 7.512513 8.569102 6.966285 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636039 6.810996 0.000000 19 C 1.384513 2.782517 7.994659 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731641 4.287564 6.816607 4.489387 4.968126 22 C 6.652306 7.287905 1.372822 8.004552 8.553541 23 C 2.367712 2.385564 8.641799 1.386633 1.385719 24 C 7.909675 7.790307 1.469619 9.260193 9.158666 25 C 4.868468 4.321533 7.245367 5.534900 5.046624 26 C 9.121539 9.147845 2.509727 10.486504 10.512991 27 C 8.108477 7.569860 2.479904 9.408981 8.940789 28 C 10.316310 10.141114 3.778348 11.673621 11.519064 29 C 9.428763 8.737521 3.759335 10.712040 10.097850 30 C 10.459641 9.962879 4.270504 11.781713 11.336333 31 C 11.804679 11.180041 5.699205 13.112164 12.543586 32 H 2.737062 3.848247 4.306415 3.965319 4.814157 33 H 4.134940 4.488028 3.615723 5.466168 5.743751 34 H 2.891692 4.127450 4.771040 4.169367 5.121762 35 H 4.557353 3.838217 4.084240 5.576606 4.990214 36 H 3.362633 2.994979 5.340600 4.143313 3.838147 37 H 4.538612 4.624577 4.295124 5.499219 5.569499 38 H 4.017313 2.902306 4.920623 5.072545 4.221582 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646617 1.083406 3.410364 41 H 3.841640 2.165542 8.914742 3.399809 1.084098 42 H 3.659559 4.779527 7.089163 4.344977 5.339387 43 H 7.570611 8.327180 2.219003 8.912166 9.579556 44 H 5.755368 4.870755 7.951376 6.316579 5.500916 45 H 9.244946 9.539870 2.743335 10.612683 10.879392 46 H 7.344917 6.609469 2.665950 8.600225 7.968643 47 H 11.248123 11.171501 4.654609 12.614360 12.548307 48 H 9.768566 8.819907 4.627223 10.996803 10.146678 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034229 8.842612 0.000000 24 C 7.809732 2.537811 9.794821 0.000000 25 C 2.087964 7.656295 5.589237 7.938317 0.000000 26 C 8.860954 3.027166 11.096148 1.402481 9.063282 27 C 7.964133 3.773349 9.752116 1.402074 7.737665 28 C 9.897127 4.409801 12.199399 2.423938 9.886052 29 C 9.100043 4.955236 10.985580 2.424430 8.681664 30 C 10.010064 5.216332 12.154652 2.801099 9.716516 31 C 11.236061 6.621419 13.424518 4.229820 10.792432 32 H 4.930145 4.212458 4.835366 5.685516 6.023397 33 H 3.204902 3.814908 6.126657 4.638919 3.869539 34 H 2.645420 4.587729 5.111638 6.034158 4.133730 35 H 6.388399 4.860801 5.730793 4.884358 6.510192 36 H 6.128447 5.779450 4.318539 6.387753 6.558245 37 H 6.990523 4.636655 5.932656 5.352285 7.578218 38 H 3.678119 5.655568 5.122437 5.609558 3.143104 39 H 4.679340 7.269676 3.373134 7.411560 4.271900 40 H 4.997380 8.505791 2.161841 9.976015 6.280277 41 H 5.756673 9.426398 2.144062 9.831602 5.516563 42 H 1.081222 6.931537 5.128271 8.198099 3.147717 43 H 7.601016 1.080641 9.813834 2.947278 8.460992 44 H 3.133524 8.476919 6.176850 8.503660 1.081383 45 H 9.019567 2.730978 11.340584 2.164019 9.448782 46 H 7.351659 4.035933 8.845513 2.145650 7.018293 47 H 10.754772 5.070999 13.190501 3.407457 10.803982 48 H 9.421853 5.897055 11.138237 3.408125 8.776158 26 27 28 29 30 26 C 0.000000 27 C 2.413789 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716749 3.717669 2.451706 2.452241 1.428721 32 H 6.805450 6.136433 8.072411 7.514965 8.387778 33 H 5.721142 4.944123 6.821088 6.181693 7.024274 34 H 7.062263 6.491996 8.281276 7.799297 8.611901 35 H 6.220026 4.672136 7.159052 5.857778 7.008495 36 H 7.680648 6.352851 8.737936 7.591653 8.703946 37 H 6.509311 5.543367 7.605439 6.793250 7.734031 38 H 6.934328 5.261350 7.787767 6.336924 7.532022 39 H 8.798645 7.011771 9.683944 8.086937 9.371941 40 H 11.143493 10.233271 12.379578 11.563757 12.577484 41 H 11.211147 9.483304 12.144323 10.562401 11.853842 42 H 9.180949 8.513893 10.297772 9.705951 10.541564 43 H 2.920387 4.319165 4.255578 5.319332 5.297536 44 H 9.627776 8.152864 10.338822 8.975265 10.043316 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158092 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787854 0.000000 33 H 8.341274 3.261740 0.000000 34 H 9.973332 2.603373 1.780094 0.000000 35 H 8.249936 3.058834 4.249789 4.735870 0.000000 36 H 9.982321 2.499368 4.712254 4.526212 1.776515 37 H 9.042542 2.476768 4.853556 4.871826 1.774490 38 H 8.699034 4.031752 2.587884 3.459652 3.476236 39 H 10.520364 4.305856 4.524072 4.585743 3.527400 40 H 13.934687 4.492631 6.144181 4.649090 6.449384 41 H 12.998064 5.792897 6.597537 6.122847 5.550089 42 H 11.813987 4.889323 3.590342 2.545345 6.820994 43 H 6.631970 5.145995 4.654060 5.368069 5.917940 44 H 11.022201 6.955344 4.763075 5.185873 7.106263 45 H 4.580463 6.837737 5.915735 7.074745 6.688115 46 H 4.597400 5.567259 4.465368 5.991450 3.810004 47 H 2.673268 8.950975 7.705408 9.117838 8.180180 48 H 2.674340 8.044108 6.678884 8.328809 6.072729 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977415 4.811927 0.000000 39 H 3.143790 4.689568 2.417421 0.000000 40 H 4.950468 6.148075 6.050199 4.949954 0.000000 41 H 4.505075 6.273574 4.772284 2.500858 4.298288 42 H 6.392294 7.163628 4.507820 5.346336 4.632130 43 H 6.816164 5.599035 6.648993 8.330266 9.345326 44 H 7.241572 8.324760 3.667312 4.655998 7.096530 45 H 7.994171 6.725690 7.455442 9.302797 11.180643 46 H 5.518019 4.926257 4.358731 5.995174 9.476956 47 H 9.725440 8.521574 8.815308 10.740904 13.282383 48 H 7.835206 7.203389 6.429854 8.063297 11.906418 41 42 43 44 45 41 H 0.000000 42 H 6.217347 0.000000 43 H 10.471581 7.594981 0.000000 44 H 5.780950 4.164694 9.283717 0.000000 45 H 11.649252 9.216822 2.258571 10.095885 0.000000 46 H 8.464594 7.965392 4.788839 7.408502 4.295499 47 H 13.195294 11.108151 4.705751 11.263794 2.454265 48 H 10.506702 10.117195 6.341159 8.950787 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758234 0.0626005 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7324981761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000001 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2267 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1636 1442. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000590 -0.000002489 -0.000001500 2 9 0.000000279 -0.000001775 -0.000000197 3 9 -0.000000417 0.000000948 0.000000134 4 8 -0.000000281 0.000001156 0.000000531 5 7 -0.000000196 -0.000000658 0.000002645 6 7 -0.000000071 -0.000000468 -0.000000953 7 7 -0.000000299 0.000000297 0.000003150 8 7 -0.000000054 -0.000001075 0.000004076 9 7 -0.000000617 0.000001753 -0.000000391 10 6 -0.000000279 -0.000000121 0.000000342 11 6 0.000000147 -0.000000317 -0.000001374 12 6 0.000000071 -0.000001129 0.000000885 13 6 -0.000000082 0.000000251 0.000000290 14 6 -0.000000114 0.000000934 -0.000001961 15 6 0.000000321 -0.000000465 -0.000001407 16 6 0.000000290 -0.000000444 -0.000000432 17 6 -0.000000159 0.000001449 0.000000604 18 6 0.000000374 -0.000000792 -0.000001197 19 6 -0.000000169 -0.000000415 -0.000000308 20 6 -0.000000380 0.000001696 0.000000373 21 6 0.000000389 -0.000001572 0.000002828 22 6 0.000000294 -0.000001977 -0.000001589 23 6 0.000000248 0.000000751 0.000000713 24 6 0.000000069 -0.000000395 -0.000001054 25 6 -0.000000126 0.000000483 0.000003491 26 6 0.000000208 -0.000000834 -0.000001429 27 6 -0.000000155 0.000000835 -0.000000606 28 6 -0.000000085 -0.000000458 -0.000001079 29 6 -0.000000365 0.000001439 -0.000000607 30 6 -0.000000330 0.000000741 -0.000000635 31 6 0.000000565 0.000001651 -0.000000899 32 1 0.000000347 -0.000001124 -0.000001480 33 1 0.000000174 -0.000001049 0.000001035 34 1 0.000000344 -0.000001792 0.000000794 35 1 -0.000000184 0.000001485 -0.000001830 36 1 -0.000000119 0.000001105 -0.000002068 37 1 0.000000101 0.000000479 -0.000003072 38 1 -0.000000245 0.000001129 0.000001322 39 1 -0.000000439 0.000002183 0.000000515 40 1 0.000000307 -0.000001118 -0.000000204 41 1 -0.000000479 0.000002608 0.000000643 42 1 0.000000350 -0.000002166 0.000002633 43 1 0.000000591 -0.000002785 -0.000001616 44 1 -0.000000445 0.000000971 0.000004611 45 1 0.000000427 -0.000001857 -0.000001532 46 1 -0.000000240 0.000001401 -0.000000591 47 1 0.000000252 -0.000000877 -0.000001288 48 1 -0.000000410 0.000002405 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004611 RMS 0.000001261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000550 RMS 0.000000090 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= 1.21D-10 DEPred=-2.71D-11 R=-4.49D+00 Trust test=-4.49D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.03971062D-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: 0.37966 0.62034 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63601 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 -0.00000 0.00000 2.61798 R46 2.04891 0.00000 -0.00000 0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 -0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 0.00000 -0.00000 1.92523 A15 1.94056 0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 -0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 0.00000 0.00000 1.89467 A25 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A26 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 -0.00000 0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 -0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 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1.92752 A55 2.14395 -0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 0.00000 -0.00000 0.00000 1.92226 A58 2.10757 -0.00000 -0.00000 0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 -0.00000 -0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 -0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A68 2.15755 0.00000 -0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.10086 -0.00000 0.00000 -0.00000 0.00000 2.10086 A71 2.07294 -0.00000 -0.00000 0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 -0.00000 0.00000 2.10944 A73 2.07260 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.665371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709268 2.571365 2 9 0 -3.564334 -1.101383 1.742721 3 9 0 -7.000655 -1.092417 -1.427746 4 8 0 -0.861640 0.273334 -1.259785 5 7 0 -2.120099 2.033935 0.719868 6 7 0 1.546555 -1.026233 0.237134 7 7 0 -1.816557 2.732718 -0.393787 8 7 0 -3.499023 3.732982 0.722367 9 7 0 8.638073 0.955690 -1.671402 10 6 0 -1.551098 -0.214864 -0.139024 11 6 0 -0.886723 -1.567966 0.262912 12 6 0 -1.421555 0.801590 1.018296 13 6 0 -3.028170 -0.455073 -0.473508 14 6 0 -0.802802 -2.519050 -0.932063 15 6 0 0.476094 -1.389256 0.874511 16 6 0 -3.962145 -0.883087 0.470038 17 6 0 -3.505825 -0.255416 -1.770191 18 6 0 2.646859 -0.972231 1.061827 19 6 0 -5.298109 -1.104226 0.181639 20 6 0 -4.838132 -0.464450 -2.111031 21 6 0 -3.125344 2.640820 1.368303 22 6 0 2.399014 -1.310563 2.369017 23 6 0 -5.713731 -0.885734 -1.123071 24 6 0 3.941207 -0.567678 0.495451 25 6 0 -2.673262 3.739747 -0.348548 26 6 0 5.121318 -0.598900 1.252628 27 6 0 4.005412 -0.137020 -0.837299 28 6 0 6.329457 -0.207876 0.701072 29 6 0 5.208895 0.255644 -1.400062 30 6 0 6.380264 0.223332 -0.632142 31 6 0 7.625031 0.627051 -1.205561 32 1 0 -1.531940 -2.012257 1.027366 33 1 0 -0.362458 1.029545 1.164175 34 1 0 -1.834807 0.404883 1.945663 35 1 0 -0.143713 -2.105452 -1.696713 36 1 0 -1.792610 -2.678744 -1.367352 37 1 0 -0.405885 -3.486458 -0.613707 38 1 0 -1.052406 1.228930 -1.322056 39 1 0 -2.797165 0.066038 -2.525143 40 1 0 -5.986651 -1.434908 0.949966 41 1 0 -5.197081 -0.306510 -3.121714 42 1 0 -3.540230 2.262353 2.292247 43 1 0 3.081813 -1.342832 3.205992 44 1 0 -2.693198 4.502180 -1.115155 45 1 0 5.103094 -0.937993 2.283150 46 1 0 3.093014 -0.114434 -1.422609 47 1 0 7.237086 -0.236635 1.294422 48 1 0 5.248635 0.588959 -2.431687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603970 4.267253 6.291342 0.000000 5 N 5.065628 3.600315 6.181113 2.932995 0.000000 6 N 2.560129 5.328567 8.708099 3.119141 4.800209 7 N 5.924173 4.724375 6.524998 2.776759 1.349319 8 N 7.146093 4.941303 6.337893 4.780573 2.188195 9 N 9.347200 12.836920 15.774153 9.533078 11.073348 10 C 3.855033 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663278 2.955944 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915613 4.097599 6.379213 2.812165 5.019345 15 C 1.747907 4.142671 7.828810 3.018104 4.299113 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249029 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249738 9.964283 4.387582 5.646048 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946986 3.786422 6.064073 4.199547 1.341379 22 C 1.711330 5.999794 10.139860 5.129210 5.858988 23 C 7.487972 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627167 11.121977 5.182229 6.599862 25 C 7.065176 5.348267 6.575774 4.016011 2.087414 26 C 4.701655 8.713968 12.424580 6.547427 7.723585 27 C 4.970653 8.055282 11.063224 4.902559 6.682791 28 C 6.075740 9.988518 13.527977 7.469163 8.741914 29 C 6.288124 9.417439 12.283776 6.072181 7.833937 30 C 6.762371 10.309698 13.468970 7.269223 8.795588 31 C 8.187134 11.699648 14.728090 8.494213 10.032655 32 H 2.769453 2.339242 6.064695 3.302164 4.100263 33 H 3.272989 3.889419 7.435484 2.587783 2.072560 34 H 3.395219 2.302453 6.348841 3.352500 2.058586 35 H 4.378018 4.953636 6.936587 2.522884 5.184640 36 H 4.785773 3.911475 5.444613 3.097263 5.164599 37 H 3.825248 4.606206 7.062937 3.842026 5.932258 38 H 5.199042 4.597064 6.386038 0.976439 2.440789 39 H 6.456632 4.490666 4.496179 2.321715 3.855014 40 H 6.931663 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450069 42 H 5.850905 3.408413 6.088298 4.873189 2.131038 43 H 2.446998 6.809606 11.099117 6.173004 6.681561 44 H 8.000522 6.350296 7.067632 4.610712 3.128576 45 H 4.433103 8.685797 12.660779 7.042567 7.965596 46 H 4.898829 7.437316 10.140938 3.976954 6.031769 47 H 6.776344 10.845250 14.520876 8.507256 9.645855 48 H 7.111679 9.897039 12.404839 6.229642 8.143617 6 7 8 9 10 6 N 0.000000 7 N 5.083138 0.000000 8 N 6.952944 2.253224 0.000000 9 N 7.606586 10.681265 12.678824 0.000000 10 C 3.224170 2.970456 4.485743 10.370033 0.000000 11 C 2.492986 4.448789 5.927500 10.041521 1.560074 12 C 3.572230 2.424718 3.605066 10.414141 1.545752 13 C 4.664691 3.411212 4.380824 11.812131 1.533402 14 C 3.019106 5.375733 7.006758 10.087148 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292294 4.646100 12.912488 2.575000 17 C 5.490906 3.698250 4.703212 12.204540 2.546233 18 C 1.376119 5.980597 7.747653 6.861637 4.431534 19 C 6.845333 5.212912 5.189189 14.208947 3.864438 20 C 6.825958 4.722364 5.238300 13.557956 3.841314 21 C 6.045946 2.196891 1.322757 12.266110 3.592383 22 C 2.313537 6.461597 7.933198 7.770891 4.805643 23 C 7.387939 5.367775 5.444549 14.479840 4.329657 24 C 2.451807 6.695909 8.596754 5.392258 5.540077 25 C 6.392531 1.322913 1.352326 11.723789 4.116078 26 C 3.740692 7.870481 9.662125 4.830555 6.826809 27 C 2.826851 6.505953 8.586385 4.832317 5.600755 28 C 4.874536 8.729453 10.589138 3.508878 7.925211 29 C 4.211455 7.517011 9.613762 3.510406 6.892685 30 C 5.067721 8.575646 10.571312 2.591160 7.958749 31 C 6.462399 9.707544 11.709325 1.162439 9.276189 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954651 2.728084 4.164349 9.436923 2.158644 34 H 4.049787 3.300329 3.916926 11.093591 2.193285 35 H 2.785943 5.282415 7.155233 9.300053 2.825146 36 H 4.056500 5.498393 6.956221 11.049918 2.763662 37 H 3.254022 6.380949 7.966988 10.131366 3.498595 38 H 3.777754 1.925354 4.054118 9.700623 1.932045 39 H 5.262236 3.551823 4.948272 11.501522 2.706502 40 H 7.577885 6.046856 5.739964 15.048890 4.727424 41 H 7.568123 5.301550 5.829052 13.968108 4.711478 42 H 6.396379 3.225999 2.151504 12.873575 4.000540 43 H 3.357286 7.318644 8.674081 7.742364 5.824544 44 H 7.097010 2.102349 2.148838 11.886325 4.950528 45 H 4.104015 8.277782 9.912137 5.632104 7.118154 46 H 2.444925 5.767897 7.928334 5.652852 4.819279 47 H 5.841530 9.676547 11.460765 3.490059 8.904349 48 H 4.841162 7.659352 9.816030 3.492966 7.220721 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824096 4.485284 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438505 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822605 20 C 4.739935 4.802972 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569725 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523634 24 C 4.935946 5.559449 7.037313 5.324591 3.581297 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165646 6.695183 8.331530 6.599625 4.727129 27 C 5.214504 5.811729 7.050162 5.366747 4.117581 28 C 7.356296 7.822905 9.434296 7.673185 5.973910 29 C 6.576290 7.078798 8.319427 6.637654 5.502616 30 C 7.537835 7.995418 9.434194 7.694611 6.303147 31 C 8.912041 9.317550 10.733014 9.000063 7.713592 32 H 1.094573 2.816026 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576369 34 H 2.760914 1.090029 2.831259 4.230335 3.115536 35 H 2.163581 4.177924 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147720 5.083965 3.426217 5.620471 6.463347 41 H 5.623713 5.711582 3.426258 5.385127 7.023323 42 H 5.082385 2.871508 3.911011 6.383691 5.610266 43 H 4.945876 5.446548 7.187401 5.796311 3.496818 44 H 6.481442 4.456799 5.009818 7.273569 6.979413 45 H 6.352648 6.870011 8.599409 6.907745 4.857678 46 H 4.559829 5.213296 6.203686 4.604367 3.708126 47 H 8.296549 8.725034 10.418675 8.649073 6.871381 48 H 7.039589 7.512592 8.569129 6.966239 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731627 4.287551 6.816627 4.489371 4.968109 22 C 6.652307 7.287900 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790309 1.469619 9.260200 9.158668 25 C 4.868459 4.321522 7.245384 5.534889 5.046610 26 C 9.121541 9.147842 2.509727 10.486507 10.512989 27 C 8.108496 7.569873 2.479904 9.408997 8.940799 28 C 10.316315 10.141113 3.778348 11.673626 11.519063 29 C 9.428783 8.737535 3.759335 10.712056 10.097860 30 C 10.459655 9.962886 4.270505 11.781724 11.336338 31 C 11.804694 11.180050 5.699206 13.112177 12.543592 32 H 2.737067 3.848251 4.306414 3.965325 4.814161 33 H 4.134940 4.488026 3.615740 5.466169 5.743749 34 H 2.891696 4.127453 4.771052 4.169371 5.121764 35 H 4.557347 3.838206 4.084241 5.576599 4.990202 36 H 3.362629 2.994980 5.340598 4.143308 3.838146 37 H 4.538615 4.624577 4.295114 5.499223 5.569499 38 H 4.017312 2.902304 4.920626 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659542 4.779513 7.089184 4.344958 5.339369 43 H 7.570611 8.327175 2.219003 8.912168 9.579552 44 H 5.755360 4.870745 7.951393 6.316568 5.500902 45 H 9.244942 9.539862 2.743336 10.612681 10.879386 46 H 7.344944 6.609490 2.665950 8.600246 7.968658 47 H 11.248124 11.171497 4.654609 12.614361 12.548303 48 H 9.768593 8.819927 4.627223 10.996825 10.146692 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034211 8.842612 0.000000 24 C 7.809768 2.537811 9.794825 0.000000 25 C 2.087964 7.656290 5.589223 7.938353 0.000000 26 C 8.860960 3.027165 11.096148 1.402481 9.063283 27 C 7.964218 3.773351 9.752127 1.402074 7.737758 28 C 9.897148 4.409801 12.199400 2.423938 9.886070 29 C 9.100135 4.955239 10.985592 2.424430 8.681766 30 C 10.010126 5.216334 12.154659 2.801100 9.716580 31 C 11.236130 6.621421 13.424526 4.229821 10.792507 32 H 4.930143 4.212457 4.835371 5.685515 6.023397 33 H 3.204905 3.814902 6.126655 4.638949 3.869540 34 H 2.645420 4.587725 5.111641 6.034180 4.133730 35 H 6.388392 4.860809 5.730783 4.884352 6.510185 36 H 6.128439 5.779453 4.318536 6.387745 6.558242 37 H 6.990520 4.636660 5.932659 5.352263 7.578215 38 H 3.678116 5.655558 5.122436 5.609572 3.143103 39 H 4.679330 7.269670 3.373134 7.411561 4.271891 40 H 4.997364 8.505795 2.161842 9.976023 6.280266 41 H 5.756657 9.426394 2.144062 9.831602 5.516548 42 H 1.081221 6.931539 5.128251 8.198137 3.147717 43 H 7.601013 1.080641 9.813833 2.947279 8.460984 44 H 3.133524 8.476914 6.176836 8.503696 1.081383 45 H 9.019537 2.730976 11.340581 2.164020 9.448746 46 H 7.351775 4.035937 8.845529 2.145650 7.018423 47 H 10.754775 5.070998 13.190499 3.407457 10.803979 48 H 9.421974 5.897057 11.138252 3.408125 8.776297 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717669 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387776 33 H 5.721142 4.944195 6.821100 6.181764 7.024317 34 H 7.062263 6.492049 8.281285 7.799351 8.611935 35 H 6.220037 4.672104 7.159057 5.857746 7.008481 36 H 7.680654 6.352824 8.737937 7.591625 8.703932 37 H 6.509315 5.543309 7.605431 6.793191 7.733996 38 H 6.934322 5.261400 7.787770 6.336976 7.532050 39 H 8.798640 7.011783 9.683942 8.086950 9.371947 40 H 11.143496 10.233287 12.379584 11.563773 12.577496 41 H 11.211143 9.483309 12.144320 10.562407 11.853843 42 H 9.180958 8.513974 10.297795 9.706040 10.541624 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627777 8.152961 10.338841 8.975373 10.043384 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341321 3.261743 0.000000 34 H 9.973370 2.603376 1.780094 0.000000 35 H 8.249920 3.058834 4.249792 4.735872 0.000000 36 H 9.982306 2.499366 4.712258 4.526214 1.776515 37 H 9.042504 2.476770 4.853559 4.871830 1.774490 38 H 8.699066 4.031752 2.587880 3.459652 3.476232 39 H 10.520371 4.305859 4.524070 4.585745 3.527389 40 H 13.934701 4.492636 6.144181 4.649093 6.449377 41 H 12.998067 5.792901 6.597534 6.122849 5.550077 42 H 11.814056 4.889319 3.590347 2.545345 6.820986 43 H 6.631973 5.145994 4.654052 5.368062 5.917949 44 H 11.022280 6.955345 4.763076 5.185874 7.106257 45 H 4.580463 6.837742 5.915706 7.074721 6.688142 46 H 4.597401 5.567253 4.465471 5.991524 3.809945 47 H 2.673269 8.950976 7.705404 9.117834 8.180193 48 H 2.674340 8.044102 6.678975 8.328879 6.072681 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950463 6.148079 6.050198 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392283 7.163624 4.507817 5.346325 4.632109 43 H 6.816167 5.599042 6.648980 8.330258 9.345329 44 H 7.241571 8.324758 3.667312 4.655989 7.096519 45 H 7.994192 6.725720 7.455417 9.302787 11.180642 46 H 5.517976 4.926171 4.358812 5.995195 9.476977 47 H 9.725448 8.521580 8.815300 10.740898 13.282385 48 H 7.835166 7.203310 6.429927 8.063317 11.906439 41 42 43 44 45 41 H 0.000000 42 H 6.217329 0.000000 43 H 10.471576 7.594981 0.000000 44 H 5.780935 4.164694 9.283708 0.000000 45 H 11.649246 9.216797 2.258563 10.095848 0.000000 46 H 8.464604 7.965500 4.788844 7.408638 4.295500 47 H 13.195289 11.108156 4.705748 11.263791 2.454264 48 H 10.506711 10.117309 6.341164 8.950937 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319669841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3395 678. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000508 -0.000002319 -0.000001562 2 9 0.000000331 -0.000001735 -0.000000379 3 9 -0.000000226 0.000000980 0.000000232 4 8 -0.000000219 0.000001145 0.000000484 5 7 0.000000088 -0.000000774 0.000002261 6 7 0.000000093 -0.000000178 -0.000001052 7 7 -0.000000238 0.000000196 0.000002898 8 7 -0.000000026 -0.000000783 0.000003958 9 7 -0.000000354 0.000001858 -0.000000468 10 6 -0.000000054 0.000000044 0.000000132 11 6 0.000000101 -0.000000287 -0.000001181 12 6 0.000000097 -0.000000981 0.000001009 13 6 -0.000000082 0.000000264 0.000000236 14 6 -0.000000067 0.000000796 -0.000002042 15 6 0.000000218 -0.000000786 -0.000001307 16 6 0.000000176 -0.000000601 -0.000000051 17 6 -0.000000267 0.000001439 0.000000432 18 6 0.000000244 -0.000000845 -0.000001211 19 6 0.000000073 -0.000000400 -0.000000052 20 6 -0.000000321 0.000001697 0.000000431 21 6 0.000000160 -0.000001405 0.000002949 22 6 0.000000448 -0.000002065 -0.000001578 23 6 -0.000000131 0.000000755 0.000000255 24 6 0.000000067 -0.000000318 -0.000001089 25 6 -0.000000231 0.000000243 0.000003949 26 6 0.000000192 -0.000000944 -0.000001335 27 6 -0.000000147 0.000000894 -0.000000647 28 6 0.000000109 -0.000000422 -0.000001101 29 6 -0.000000334 0.000001475 -0.000000577 30 6 -0.000000187 0.000000791 -0.000000720 31 6 -0.000000010 0.000001454 -0.000000700 32 1 0.000000250 -0.000001021 -0.000001492 33 1 0.000000160 -0.000001092 0.000001064 34 1 0.000000303 -0.000001858 0.000000770 35 1 -0.000000181 0.000001519 -0.000001816 36 1 -0.000000121 0.000001139 -0.000002058 37 1 0.000000052 0.000000515 -0.000003017 38 1 -0.000000259 0.000001112 0.000001356 39 1 -0.000000427 0.000002153 0.000000594 40 1 0.000000218 -0.000001125 -0.000000227 41 1 -0.000000501 0.000002592 0.000000665 42 1 0.000000271 -0.000002256 0.000002754 43 1 0.000000578 -0.000002795 -0.000001647 44 1 -0.000000376 0.000000865 0.000004623 45 1 0.000000422 -0.000001879 -0.000001611 46 1 -0.000000226 0.000001409 -0.000000533 47 1 0.000000242 -0.000000892 -0.000001332 48 1 -0.000000413 0.000002423 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004623 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000025 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= -4.46D-11 DEPred=-4.67D-11 R= 9.55D-01 Trust test= 9.55D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-7.83086744D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78795 0.21205 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 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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=-2.828686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709273 2.571365 2 9 0 -3.564333 -1.101379 1.742723 3 9 0 -7.000657 -1.092417 -1.427740 4 8 0 -0.861640 0.273329 -1.259788 5 7 0 -2.120095 2.033936 0.719862 6 7 0 1.546554 -1.026234 0.237135 7 7 0 -1.816554 2.732715 -0.393795 8 7 0 -3.499015 3.732985 0.722360 9 7 0 8.638070 0.955701 -1.671397 10 6 0 -1.551098 -0.214865 -0.139026 11 6 0 -0.886724 -1.567967 0.262912 12 6 0 -1.421552 0.801590 1.018292 13 6 0 -3.028171 -0.455074 -0.473507 14 6 0 -0.802803 -2.519054 -0.932061 15 6 0 0.476093 -1.389258 0.874511 16 6 0 -3.962145 -0.883085 0.470041 17 6 0 -3.505826 -0.255420 -1.770190 18 6 0 2.646858 -0.972233 1.061827 19 6 0 -5.298109 -1.104224 0.181643 20 6 0 -4.838134 -0.464453 -2.111029 21 6 0 -3.125338 2.640825 1.368298 22 6 0 2.399013 -1.310567 2.369017 23 6 0 -5.713732 -0.885735 -1.123067 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673257 3.739746 -0.348556 26 6 0 5.121319 -0.598913 1.252625 27 6 0 4.005408 -0.137005 -0.837293 28 6 0 6.329458 -0.207886 0.701070 29 6 0 5.208890 0.255662 -1.400055 30 6 0 6.380261 0.223337 -0.632139 31 6 0 7.625029 0.627060 -1.205557 32 1 0 -1.531941 -2.012257 1.027367 33 1 0 -0.362456 1.029544 1.164170 34 1 0 -1.834804 0.404886 1.945661 35 1 0 -0.143714 -2.105458 -1.696711 36 1 0 -1.792611 -2.678748 -1.367350 37 1 0 -0.405888 -3.486462 -0.613703 38 1 0 -1.052405 1.228925 -1.322061 39 1 0 -2.797167 0.066032 -2.525144 40 1 0 -5.986651 -1.434903 0.949971 41 1 0 -5.197084 -0.306515 -3.121712 42 1 0 -3.540222 2.262360 2.292244 43 1 0 3.081813 -1.342837 3.205992 44 1 0 -2.693193 4.502178 -1.115165 45 1 0 5.103097 -0.938020 2.283143 46 1 0 3.093008 -0.114409 -1.422600 47 1 0 7.237089 -0.236656 1.294416 48 1 0 5.248628 0.588990 -2.431677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603973 4.267252 6.291342 0.000000 5 N 5.065631 3.600315 6.181113 2.932995 0.000000 6 N 2.560129 5.328565 8.708099 3.119141 4.800206 7 N 5.924178 4.724375 6.524998 2.776758 1.349319 8 N 7.146097 4.941304 6.337897 4.780573 2.188195 9 N 9.347200 12.836917 15.774154 9.533077 11.073338 10 C 3.855035 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663281 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905840 14 C 3.915612 4.097599 6.379214 2.812165 5.019345 15 C 1.747907 4.142670 7.828810 3.018105 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249736 9.964283 4.387583 5.646046 19 C 6.528529 2.333015 2.342845 4.863911 4.498611 20 C 7.393882 4.108485 2.353237 4.132969 4.652272 21 C 5.946989 3.786423 6.064076 4.199548 1.341379 22 C 1.711330 5.999792 10.139859 5.129212 5.858989 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627164 11.121977 5.182228 6.599857 25 C 7.065180 5.348267 6.575776 4.016012 2.087414 26 C 4.701655 8.713967 12.424580 6.547429 7.723588 27 C 4.970653 8.055277 11.063223 4.902554 6.682776 28 C 6.075740 9.988517 13.527977 7.469165 8.741914 29 C 6.288124 9.417434 12.283775 6.072177 7.833922 30 C 6.762371 10.309695 13.468970 7.269222 8.795580 31 C 8.187134 11.699644 14.728090 8.494211 10.032645 32 H 2.769452 2.339241 6.064693 3.302164 4.100264 33 H 3.272994 3.889419 7.435485 2.587783 2.072561 34 H 3.395221 2.302453 6.348841 3.352500 2.058586 35 H 4.378016 4.953637 6.936589 2.522884 5.184639 36 H 4.785772 3.911477 5.444615 3.097262 5.164600 37 H 3.825245 4.606207 7.062937 3.842026 5.932258 38 H 5.199046 4.597064 6.386039 0.976439 2.440789 39 H 6.456633 4.490666 4.496179 2.321715 3.855015 40 H 6.931661 2.570471 2.607492 5.836680 5.199621 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850907 3.408415 6.088302 4.873189 2.131038 43 H 2.446998 6.809605 11.099116 6.173006 6.681562 44 H 8.000526 6.350296 7.067634 4.610712 3.128576 45 H 4.433103 8.685798 12.660780 7.042572 7.965605 46 H 4.898828 7.437309 10.140937 3.976945 6.031747 47 H 6.776344 10.845249 14.520876 8.507259 9.645858 48 H 7.111679 9.897032 12.404838 6.229635 8.143595 6 7 8 9 10 6 N 0.000000 7 N 5.083135 0.000000 8 N 6.952940 2.253224 0.000000 9 N 7.606587 10.681255 12.678810 0.000000 10 C 3.224168 2.970455 4.485743 10.370030 0.000000 11 C 2.492986 4.448788 5.927500 10.041521 1.560074 12 C 3.572227 2.424718 3.605066 10.414133 1.545752 13 C 4.664690 3.411212 4.380826 11.812129 1.533402 14 C 3.019108 5.375733 7.006759 10.087152 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292293 4.646102 12.912486 2.575000 17 C 5.490906 3.698250 4.703215 12.204539 2.546233 18 C 1.376119 5.980596 7.747650 6.861637 4.431534 19 C 6.845332 5.212912 5.189191 14.208945 3.864437 20 C 6.825958 4.722364 5.238304 13.557957 3.841314 21 C 6.045942 2.196891 1.322757 12.266097 3.592384 22 C 2.313537 6.461600 7.933199 7.770891 4.805644 23 C 7.387939 5.367776 5.444552 14.479840 4.329657 24 C 2.451807 6.695906 8.596748 5.392259 5.540076 25 C 6.392527 1.322913 1.352326 11.723776 4.116078 26 C 3.740691 7.870485 9.662127 4.830555 6.826810 27 C 2.826851 6.505938 8.586368 4.832317 5.600750 28 C 4.874536 8.729454 10.589136 3.508878 7.925211 29 C 4.211455 7.516995 9.613742 3.510406 6.892680 30 C 5.067721 8.575638 10.571301 2.591160 7.958746 31 C 6.462399 9.707535 11.709312 1.162439 9.276186 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954646 2.728085 4.164348 9.436914 2.158644 34 H 4.049783 3.300329 3.916926 11.093583 2.193285 35 H 2.785945 5.282414 7.155234 9.300057 2.825146 36 H 4.056501 5.498392 6.956222 11.049922 2.763662 37 H 3.254025 6.380948 7.966989 10.131372 3.498595 38 H 3.777753 1.925354 4.054119 9.700618 1.932045 39 H 5.262237 3.551824 4.948275 11.501523 2.706502 40 H 7.577884 6.046855 5.739966 15.048888 4.727424 41 H 7.568123 5.301550 5.829056 13.968109 4.711478 42 H 6.396375 3.225999 2.151504 12.873562 4.000541 43 H 3.357286 7.318647 8.674082 7.742363 5.824545 44 H 7.097007 2.102349 2.148838 11.886312 4.950528 45 H 4.104014 8.277793 9.912147 5.632104 7.118157 46 H 2.444926 5.767873 7.928308 5.652853 4.819271 47 H 5.841529 9.676552 11.460769 3.490059 8.904350 48 H 4.841163 7.659329 9.816004 3.492967 7.220714 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438503 5.901750 4.274156 2.218382 19 C 4.436437 4.399977 2.450150 4.842505 5.822604 20 C 4.739935 4.802973 2.440806 4.679235 6.165203 21 C 4.893588 2.531437 3.603648 6.108205 5.427310 22 C 3.911266 4.569725 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935946 5.559445 7.037312 5.324593 3.581296 25 C 5.633597 3.473874 4.211662 6.558328 6.141741 26 C 6.165645 6.695184 8.331531 6.599623 4.727128 27 C 5.214505 5.811717 7.050159 5.366753 4.117581 28 C 7.356295 7.822904 9.434296 7.673185 5.973910 29 C 6.576291 7.078786 8.319424 6.637660 5.502616 30 C 7.537836 7.995411 9.434193 7.694614 6.303147 31 C 8.912042 9.317543 10.733013 9.000066 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576368 34 H 2.760914 1.090029 2.831259 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623712 5.711582 3.426258 5.385128 7.023323 42 H 5.082386 2.871508 3.911013 6.383692 5.610265 43 H 4.945876 5.446549 7.187401 5.796310 3.496818 44 H 6.481442 4.456799 5.009819 7.273569 6.979413 45 H 6.352647 6.870017 8.599411 6.907739 4.857677 46 H 4.559830 5.213278 6.203681 4.604378 3.708127 47 H 8.296549 8.725037 10.418676 8.649070 6.871381 48 H 7.039590 7.512576 8.569125 6.966248 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731629 4.287553 6.816624 4.489373 4.968112 22 C 6.652307 7.287901 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909682 7.790310 1.469619 9.260199 9.158668 25 C 4.868460 4.321524 7.245382 5.534890 5.046612 26 C 9.121541 9.147843 2.509727 10.486506 10.512990 27 C 8.108493 7.569872 2.479904 9.408994 8.940798 28 C 10.316315 10.141114 3.778348 11.673625 11.519064 29 C 9.428780 8.737533 3.759335 10.712054 10.097859 30 C 10.459653 9.962886 4.270505 11.781723 11.336338 31 C 11.804692 11.180050 5.699206 13.112176 12.543592 32 H 2.737066 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615737 5.466169 5.743749 34 H 2.891696 4.127453 4.771049 4.169371 5.121765 35 H 4.557348 3.838208 4.084241 5.576600 4.990204 36 H 3.362631 2.994980 5.340598 4.143310 3.838146 37 H 4.538615 4.624577 4.295115 5.499223 5.569499 38 H 4.017312 2.902305 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659545 4.779515 7.089180 4.344961 5.339372 43 H 7.570610 8.327176 2.219003 8.912166 9.579553 44 H 5.755361 4.870746 7.951391 6.316569 5.500904 45 H 9.244942 9.539864 2.743336 10.612681 10.879388 46 H 7.344939 6.609487 2.665950 8.600243 7.968656 47 H 11.248124 11.171499 4.654609 12.614361 12.548305 48 H 9.768588 8.819924 4.627223 10.996821 10.146691 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034214 8.842611 0.000000 24 C 7.809762 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589225 7.938348 0.000000 26 C 8.860961 3.027165 11.096149 1.402481 9.063287 27 C 7.964201 3.773351 9.752125 1.402074 7.737741 28 C 9.897146 4.409801 12.199401 2.423938 9.886071 29 C 9.100117 4.955238 10.985590 2.424430 8.681747 30 C 10.010115 5.216333 12.154659 2.801100 9.716571 31 C 11.236119 6.621421 13.424526 4.229821 10.792496 32 H 4.930144 4.212457 4.835369 5.685515 6.023397 33 H 3.204904 3.814904 6.126656 4.638944 3.869540 34 H 2.645420 4.587725 5.111641 6.034175 4.133730 35 H 6.388392 4.860808 5.730785 4.884354 6.510186 36 H 6.128441 5.779453 4.318537 6.387747 6.558243 37 H 6.990520 4.636659 5.932659 5.352266 7.578215 38 H 3.678117 5.655560 5.122436 5.609571 3.143103 39 H 4.679332 7.269671 3.373134 7.411562 4.271893 40 H 4.997366 8.505793 2.161842 9.976022 6.280267 41 H 5.756660 9.426394 2.144062 9.831603 5.516550 42 H 1.081221 6.931538 5.128255 8.198130 3.147717 43 H 7.601013 1.080641 9.813833 2.947279 8.460987 44 H 3.133524 8.476916 6.176838 8.503692 1.081383 45 H 9.019546 2.730977 11.340582 2.164020 9.448757 46 H 7.351752 4.035936 8.845526 2.145650 7.018397 47 H 10.754777 5.070998 13.190500 3.407457 10.803985 48 H 9.421950 5.897057 11.138250 3.408125 8.776271 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136430 8.072411 7.514962 8.387777 33 H 5.721143 4.944180 6.821099 6.181750 7.024309 34 H 7.062263 6.492037 8.281284 7.799340 8.611928 35 H 6.220034 4.672111 7.159056 5.857752 7.008484 36 H 7.680652 6.352830 8.737936 7.591631 8.703935 37 H 6.509312 5.543319 7.605430 6.793201 7.734001 38 H 6.934326 5.261391 7.787772 6.336967 7.532047 39 H 8.798642 7.011782 9.683944 8.086949 9.371947 40 H 11.143495 10.233284 12.379582 11.563771 12.577494 41 H 11.211144 9.483309 12.144321 10.562407 11.853844 42 H 9.180958 8.513958 10.297792 9.706022 10.541614 43 H 2.920385 4.319168 4.255578 5.319335 5.297538 44 H 9.627781 8.152943 10.338842 8.975354 10.043374 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341313 3.261743 0.000000 34 H 9.973363 2.603376 1.780094 0.000000 35 H 8.249924 3.058834 4.249791 4.735872 0.000000 36 H 9.982309 2.499366 4.712257 4.526215 1.776515 37 H 9.042510 2.476770 4.853558 4.871830 1.774490 38 H 8.699062 4.031752 2.587880 3.459652 3.476232 39 H 10.520372 4.305858 4.524070 4.585745 3.527390 40 H 13.934699 4.492635 6.144181 4.649092 6.449379 41 H 12.998068 5.792899 6.597535 6.122849 5.550078 42 H 11.814044 4.889321 3.590346 2.545345 6.820987 43 H 6.631973 5.145994 4.654054 5.368062 5.917948 44 H 11.022269 6.955345 4.763076 5.185874 7.106257 45 H 4.580463 6.837740 5.915714 7.074726 6.688136 46 H 4.597401 5.567255 4.465449 5.991509 3.809958 47 H 2.673269 8.950976 7.705407 9.117836 8.180190 48 H 2.674341 8.044103 6.678956 8.328865 6.072691 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143793 4.689566 2.417420 0.000000 40 H 4.950465 6.148080 6.050198 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392286 7.163625 4.507817 5.346327 4.632113 43 H 6.816167 5.599041 6.648983 8.330260 9.345328 44 H 7.241571 8.324758 3.667312 4.655990 7.096520 45 H 7.994187 6.725711 7.455424 9.302790 11.180642 46 H 5.517986 4.926188 4.358796 5.995192 9.476973 47 H 9.725446 8.521576 8.815304 10.740900 13.282384 48 H 7.835174 7.203325 6.429914 8.063315 11.906435 41 42 43 44 45 41 H 0.000000 42 H 6.217333 0.000000 43 H 10.471577 7.594980 0.000000 44 H 5.780937 4.164694 9.283711 0.000000 45 H 11.649248 9.216804 2.258565 10.095860 0.000000 46 H 8.464603 7.965478 4.788843 7.408611 4.295500 47 H 13.195291 11.108158 4.705749 11.263797 2.454264 48 H 10.506711 10.117286 6.341163 8.950909 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320547448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3448 3150. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2921 1152. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000516 -0.000002331 -0.000001551 2 9 0.000000354 -0.000001761 -0.000000248 3 9 -0.000000178 0.000000985 0.000000244 4 8 -0.000000223 0.000001094 0.000000482 5 7 0.000000044 -0.000000712 0.000002250 6 7 0.000000039 -0.000000224 -0.000001078 7 7 -0.000000193 0.000000288 0.000002827 8 7 -0.000000071 -0.000000859 0.000004068 9 7 -0.000000375 0.000001836 -0.000000460 10 6 -0.000000033 0.000000040 0.000000147 11 6 0.000000123 -0.000000312 -0.000001220 12 6 0.000000139 -0.000001040 0.000001032 13 6 -0.000000001 0.000000294 0.000000201 14 6 -0.000000055 0.000000818 -0.000002056 15 6 0.000000217 -0.000000737 -0.000001322 16 6 0.000000108 -0.000000587 -0.000000134 17 6 -0.000000313 0.000001441 0.000000384 18 6 0.000000260 -0.000000833 -0.000001224 19 6 -0.000000007 -0.000000411 -0.000000109 20 6 -0.000000326 0.000001690 0.000000473 21 6 0.000000066 -0.000001355 0.000003011 22 6 0.000000424 -0.000002070 -0.000001521 23 6 -0.000000118 0.000000758 0.000000270 24 6 0.000000113 -0.000000312 -0.000001074 25 6 -0.000000130 0.000000140 0.000003897 26 6 0.000000185 -0.000000926 -0.000001338 27 6 -0.000000130 0.000000886 -0.000000665 28 6 0.000000099 -0.000000406 -0.000001099 29 6 -0.000000295 0.000001464 -0.000000585 30 6 -0.000000185 0.000000800 -0.000000742 31 6 -0.000000046 0.000001455 -0.000000686 32 1 0.000000249 -0.000001028 -0.000001476 33 1 0.000000154 -0.000001089 0.000001062 34 1 0.000000301 -0.000001850 0.000000773 35 1 -0.000000195 0.000001508 -0.000001802 36 1 -0.000000117 0.000001141 -0.000002053 37 1 0.000000051 0.000000520 -0.000003018 38 1 -0.000000274 0.000001147 0.000001362 39 1 -0.000000424 0.000002158 0.000000600 40 1 0.000000234 -0.000001126 -0.000000224 41 1 -0.000000496 0.000002594 0.000000671 42 1 0.000000286 -0.000002244 0.000002718 43 1 0.000000583 -0.000002795 -0.000001645 44 1 -0.000000385 0.000000889 0.000004607 45 1 0.000000425 -0.000001863 -0.000001609 46 1 -0.000000229 0.000001400 -0.000000545 47 1 0.000000242 -0.000000880 -0.000001329 48 1 -0.000000410 0.000002405 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004607 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000018 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 2.00D-11 DEPred=-2.83D-12 R=-7.07D+00 Trust test=-7.07D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.48781186D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 0.00000 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2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 -0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 -0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 -0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 -0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00000 0.00000 3.13334 D5 -2.80375 0.00000 0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 -0.00000 -0.00000 1.39851 D8 3.10329 -0.00000 0.00000 -0.00000 -0.00000 3.10328 D9 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98961 -0.00000 0.00000 -0.00000 -0.00000 -0.98961 D11 1.09528 -0.00000 0.00000 -0.00000 -0.00000 1.09528 D12 -3.12681 -0.00000 0.00000 -0.00000 -0.00000 -3.12681 D13 2.10345 -0.00000 0.00000 -0.00001 -0.00001 2.10344 D14 -2.09485 -0.00000 0.00000 -0.00001 -0.00001 -2.09486 D15 -0.03375 -0.00000 0.00000 -0.00001 -0.00001 -0.03376 D16 -0.00619 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D17 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D18 -3.10328 0.00000 0.00000 0.00000 0.00000 -3.10327 D19 0.04556 0.00000 0.00000 0.00000 0.00000 0.04557 D20 -0.00668 -0.00000 0.00000 -0.00000 -0.00000 -0.00668 D21 -3.12327 -0.00000 0.00000 -0.00000 -0.00000 -3.12327 D22 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D23 -3.13440 0.00000 0.00000 -0.00000 -0.00000 -3.13440 D24 0.00464 -0.00000 0.00000 -0.00000 -0.00000 0.00464 D25 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D26 0.00836 -0.00000 0.00000 -0.00000 -0.00000 0.00836 D27 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D30 -0.91556 -0.00000 0.00000 -0.00000 -0.00000 -0.91556 D31 1.25025 -0.00000 0.00000 -0.00000 -0.00000 1.25025 D32 -2.98393 -0.00000 0.00000 -0.00000 -0.00000 -2.98393 D33 -2.98615 -0.00000 0.00000 -0.00000 -0.00000 -2.98616 D34 -0.82035 -0.00000 0.00000 -0.00000 -0.00000 -0.82035 D35 1.22865 -0.00000 0.00000 -0.00000 -0.00000 1.22865 D36 1.18097 -0.00000 0.00000 -0.00000 -0.00000 1.18096 D37 -2.93641 0.00000 0.00000 -0.00000 -0.00000 -2.93641 D38 -0.88741 -0.00000 0.00000 -0.00000 -0.00000 -0.88741 D39 1.16969 -0.00000 0.00000 0.00000 0.00000 1.16969 D40 -0.91474 -0.00000 0.00000 0.00000 0.00000 -0.91474 D41 -3.01566 -0.00000 0.00000 0.00000 0.00000 -3.01566 D42 -3.06226 0.00000 0.00000 0.00000 0.00000 -3.06226 D43 1.13650 0.00000 0.00000 0.00000 0.00000 1.13650 D44 -0.96442 -0.00000 0.00000 0.00000 0.00000 -0.96442 D45 -0.95674 0.00000 0.00000 0.00000 0.00000 -0.95673 D46 -3.04116 0.00000 0.00000 0.00000 0.00000 -3.04116 D47 1.14110 0.00000 0.00000 0.00000 0.00000 1.14110 D48 -3.09023 0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 0.00000 0.00000 0.00000 0.00000 0.05674 D50 1.13268 -0.00000 0.00000 0.00000 0.00000 1.13269 D51 -2.00353 -0.00000 0.00000 0.00000 0.00000 -2.00353 D52 -0.97995 -0.00000 0.00000 -0.00000 -0.00000 -0.97995 D53 2.16702 -0.00000 0.00000 -0.00000 -0.00000 2.16702 D54 1.12570 -0.00000 0.00000 -0.00000 -0.00000 1.12570 D55 -0.97618 -0.00000 0.00000 -0.00000 -0.00000 -0.97618 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.06771 0.00000 0.00000 -0.00000 -0.00000 -1.06771 D58 3.11360 0.00000 0.00000 -0.00000 -0.00000 3.11360 D59 1.02361 0.00000 0.00000 -0.00000 -0.00000 1.02361 D60 -3.11752 -0.00000 0.00000 -0.00000 -0.00000 -3.11752 D61 1.06379 -0.00000 0.00000 -0.00000 -0.00000 1.06379 D62 -1.02620 -0.00000 0.00000 -0.00000 -0.00000 -1.02620 D63 1.92719 -0.00000 0.00000 -0.00001 -0.00001 1.92717 D64 -1.24111 -0.00000 0.00000 -0.00001 -0.00001 -1.24112 D65 -2.17870 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0.00000 0.00000 0.00000 0.00000 3.13241 D84 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D86 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13559 D87 3.13901 0.00000 0.00000 0.00000 0.00000 3.13902 D88 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D89 -3.04735 -0.00000 0.00000 -0.00003 -0.00003 -3.04738 D90 0.09482 -0.00000 0.00000 -0.00003 -0.00003 0.09480 D91 0.09874 -0.00000 0.00000 -0.00003 -0.00003 0.09871 D92 -3.04228 -0.00000 0.00000 -0.00003 -0.00003 -3.04231 D93 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D102 0.01224 -0.00000 0.00000 -0.00000 -0.00000 0.01224 D103 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12993 -0.00000 0.00000 -0.00000 -0.00000 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 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=-3.635857D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709258 2.571365 2 9 0 -3.564335 -1.101389 1.742718 3 9 0 -7.000652 -1.092420 -1.427753 4 8 0 -0.861640 0.273344 -1.259779 5 7 0 -2.120107 2.033935 0.719877 6 7 0 1.546558 -1.026232 0.237132 7 7 0 -1.816566 2.732723 -0.393774 8 7 0 -3.499041 3.732973 0.722377 9 7 0 8.638081 0.955667 -1.671409 10 6 0 -1.551099 -0.214859 -0.139021 11 6 0 -0.886721 -1.567961 0.262909 12 6 0 -1.421559 0.801591 1.018302 13 6 0 -3.028170 -0.455070 -0.473508 14 6 0 -0.802797 -2.519041 -0.932069 15 6 0 0.476096 -1.389251 0.874509 16 6 0 -3.962145 -0.883089 0.470035 17 6 0 -3.505823 -0.255409 -1.770191 18 6 0 2.646861 -0.972227 1.061826 19 6 0 -5.298108 -1.104231 0.181634 20 6 0 -4.838130 -0.464445 -2.111033 21 6 0 -3.125358 2.640812 1.368311 22 6 0 2.399014 -1.310554 2.369017 23 6 0 -5.713728 -0.885735 -1.123076 24 6 0 3.941210 -0.567679 0.495450 25 6 0 -2.673276 3.739747 -0.348535 26 6 0 5.121317 -0.598880 1.252633 27 6 0 4.005421 -0.137046 -0.837308 28 6 0 6.329458 -0.207863 0.701076 29 6 0 5.208905 0.255612 -1.400073 30 6 0 6.380270 0.223319 -0.632147 31 6 0 7.625039 0.627033 -1.205567 32 1 0 -1.531937 -2.012257 1.027362 33 1 0 -0.362464 1.029549 1.164182 34 1 0 -1.834810 0.404881 1.945668 35 1 0 -0.143711 -2.105437 -1.696718 36 1 0 -1.792605 -2.678738 -1.367357 37 1 0 -0.405876 -3.486448 -0.613718 38 1 0 -1.052408 1.228940 -1.322047 39 1 0 -2.797163 0.066049 -2.525141 40 1 0 -5.986650 -1.434917 0.949959 41 1 0 -5.197077 -0.306502 -3.121716 42 1 0 -3.540245 2.262339 2.292252 43 1 0 3.081812 -1.342822 3.205993 44 1 0 -2.693214 4.502183 -1.115139 45 1 0 5.103089 -0.937952 2.283163 46 1 0 3.093025 -0.114475 -1.422623 47 1 0 7.237084 -0.236606 1.294431 48 1 0 5.248649 0.588907 -2.431705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603966 4.267252 6.291342 0.000000 5 N 5.065621 3.600313 6.181111 2.932995 0.000000 6 N 2.560129 5.328571 8.708100 3.119144 4.800218 7 N 5.924166 4.724374 6.524996 2.776759 1.349319 8 N 7.146087 4.941297 6.337883 4.780571 2.188195 9 N 9.347201 12.836928 15.774156 9.533085 11.073370 10 C 3.855029 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361181 2.389480 3.834543 12 C 3.663271 2.955944 6.379400 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417159 2.905838 14 C 3.915617 4.097599 6.379212 2.812165 5.019345 15 C 1.747908 4.142672 7.828810 3.018103 4.299114 16 C 5.222581 1.351158 3.588586 3.733996 3.458982 17 C 6.249027 3.613811 3.609941 2.744413 3.655372 18 C 2.535927 6.249741 9.964284 4.387583 5.646054 19 C 6.528530 2.333015 2.342845 4.863910 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946980 3.786417 6.064066 4.199545 1.341379 22 C 1.711330 5.999795 10.139860 5.129207 5.858986 23 C 7.487971 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627171 11.121978 5.182231 6.599873 25 C 7.065169 5.348264 6.575768 4.016010 2.087414 26 C 4.701655 8.713969 12.424580 6.547425 7.723585 27 C 4.970654 8.055290 11.063227 4.902569 6.682819 28 C 6.075740 9.988521 13.527977 7.469164 8.741919 29 C 6.288125 9.417448 12.283779 6.072192 7.833966 30 C 6.762371 10.309704 13.468972 7.269229 8.795607 31 C 8.187135 11.699655 14.728093 8.494220 10.032676 32 H 2.769453 2.339243 6.064696 3.302164 4.100264 33 H 3.272983 3.889420 7.435484 2.587781 2.072560 34 H 3.395211 2.302454 6.348843 3.352500 2.058586 35 H 4.378023 4.953635 6.936583 2.522883 5.184638 36 H 4.785776 3.911474 5.444612 3.097266 5.164600 37 H 3.825254 4.606209 7.062937 3.842025 5.932259 38 H 5.199037 4.597064 6.386038 0.976439 2.440789 39 H 6.456629 4.490666 4.496179 2.321715 3.855013 40 H 6.931662 2.570470 2.607492 5.836679 5.199618 41 H 8.349397 5.192342 2.596162 4.753845 5.450067 42 H 5.850899 3.408407 6.088289 4.873187 2.131038 43 H 2.446997 6.809607 11.099117 6.173000 6.681558 44 H 8.000515 6.350293 7.067625 4.610712 3.128576 45 H 4.433103 8.685796 12.660778 7.042562 7.965584 46 H 4.898829 7.437327 10.140943 3.976972 6.031809 47 H 6.776344 10.845251 14.520875 8.507254 9.645853 48 H 7.111680 9.897050 12.404843 6.229657 8.143656 6 7 8 9 10 6 N 0.000000 7 N 5.083147 0.000000 8 N 6.952953 2.253224 0.000000 9 N 7.606587 10.681288 12.678856 0.000000 10 C 3.224173 2.970456 4.485740 10.370040 0.000000 11 C 2.492986 4.448789 5.927498 10.041521 1.560074 12 C 3.572238 2.424718 3.605066 10.414157 1.545752 13 C 4.664693 3.411212 4.380818 11.812136 1.533402 14 C 3.019103 5.375734 7.006754 10.087141 2.549144 15 C 1.297660 4.884210 6.485525 8.865571 2.552638 16 C 5.515481 4.292293 4.646093 12.912494 2.575000 17 C 5.490907 3.698249 4.703205 12.204543 2.546233 18 C 1.376119 5.980602 7.747661 6.861637 4.431536 19 C 6.845335 5.212911 5.189180 14.208952 3.864437 20 C 6.825959 4.722363 5.238291 13.557959 3.841314 21 C 6.045955 2.196891 1.322757 12.266138 3.592381 22 C 2.313537 6.461595 7.933198 7.770892 4.805642 23 C 7.387940 5.367774 5.444539 14.479844 4.329656 24 C 2.451807 6.695920 8.596769 5.392259 5.540081 25 C 6.392539 1.322913 1.352326 11.723818 4.116077 26 C 3.740692 7.870480 9.662127 4.830556 6.826808 27 C 2.826850 6.505983 8.586420 4.832317 5.600765 28 C 4.874536 8.729458 10.589147 3.508879 7.925212 29 C 4.211455 7.517044 9.613800 3.510406 6.892695 30 C 5.067721 8.575665 10.571338 2.591161 7.958755 31 C 6.462399 9.707566 11.709355 1.162439 9.276196 32 H 3.327737 4.961399 6.080312 10.932575 2.142769 33 H 2.954661 2.728083 4.164350 9.436940 2.158644 34 H 4.049793 3.300329 3.916926 11.093605 2.193285 35 H 2.785942 5.282414 7.155228 9.300047 2.825145 36 H 4.056498 5.498395 6.956217 11.049912 2.763663 37 H 3.254014 6.380949 7.966986 10.131351 3.498595 38 H 3.777759 1.925354 4.054117 9.700635 1.932045 39 H 5.262237 3.551823 4.948266 11.501526 2.706502 40 H 7.577887 6.046854 5.739955 15.048895 4.727424 41 H 7.568123 5.301548 5.829043 13.968109 4.711478 42 H 6.396388 3.225999 2.151504 12.873602 4.000538 43 H 3.357286 7.318640 8.674081 7.742366 5.824542 44 H 7.097019 2.102349 2.148838 11.886357 4.950527 45 H 4.104017 8.277769 9.912126 5.632104 7.118150 46 H 2.444924 5.767942 7.928381 5.652853 4.819295 47 H 5.841530 9.676545 11.460767 3.490060 8.904348 48 H 4.841161 7.659397 9.816081 3.492966 7.220734 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824096 4.485284 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438510 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842503 5.822606 20 C 4.739935 4.802972 2.440806 4.679233 6.165202 21 C 4.893586 2.531437 3.603641 6.108201 5.427313 22 C 3.911266 4.569723 6.185962 4.754914 2.436670 23 C 5.068174 5.084810 2.796361 5.178940 6.523634 24 C 4.935945 5.559458 7.037316 5.324588 3.581296 25 C 5.633597 3.473874 4.211658 6.558326 6.141743 26 C 6.165646 6.695182 8.331530 6.599627 4.727129 27 C 5.214503 5.811750 7.050169 5.366735 4.117581 28 C 7.356296 7.822908 9.434296 7.673185 5.973910 29 C 6.576289 7.078819 8.319434 6.637642 5.502615 30 C 7.537835 7.995431 9.434199 7.694605 6.303147 31 C 8.912041 9.317564 10.733020 9.000056 7.713593 32 H 1.094573 2.816027 2.629859 2.151242 2.108007 33 H 2.798964 1.093128 3.462963 4.144956 2.576371 34 H 2.760916 1.090029 2.831261 4.230336 3.115538 35 H 2.163581 4.177924 3.541194 1.090941 2.740126 36 H 2.170765 4.235769 2.696346 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743809 39 H 3.754065 3.871601 2.129349 3.632914 4.938597 40 H 5.147720 5.083965 3.426217 5.620470 6.463348 41 H 5.623712 5.711581 3.426257 5.385126 7.023322 42 H 5.082384 2.871509 3.911006 6.383687 5.610267 43 H 4.945876 5.446545 7.187399 5.796313 3.496817 44 H 6.481442 4.456799 5.009815 7.273567 6.979414 45 H 6.352650 6.870002 8.599406 6.907754 4.857679 46 H 4.559827 5.213326 6.203697 4.604348 3.708125 47 H 8.296550 8.725033 10.418674 8.649075 6.871382 48 H 7.039587 7.512620 8.569139 6.966222 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810996 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731621 4.287545 6.816634 4.489364 4.968103 22 C 6.652307 7.287899 1.372822 8.004555 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909687 7.790311 1.469619 9.260203 9.158669 25 C 4.868455 4.321518 7.245390 5.534884 5.046605 26 C 9.121541 9.147841 2.509727 10.486507 10.512988 27 C 8.108503 7.569878 2.479904 9.409002 8.940802 28 C 10.316317 10.141113 3.778348 11.673627 11.519062 29 C 9.428791 8.737540 3.759335 10.712062 10.097863 30 C 10.459659 9.962889 4.270505 11.781728 11.336340 31 C 11.804700 11.180054 5.699207 13.112182 12.543595 32 H 2.737069 3.848252 4.306414 3.965326 4.814162 33 H 4.134940 4.488025 3.615746 5.466169 5.743748 34 H 2.891697 4.127454 4.771056 4.169373 5.121766 35 H 4.557344 3.838202 4.084241 5.576596 4.990198 36 H 3.362628 2.994981 5.340597 4.143307 3.838146 37 H 4.538617 4.624577 4.295109 5.499224 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149058 40 H 2.152548 3.865870 8.646625 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659535 4.779507 7.089192 4.344950 5.339361 43 H 7.570611 8.327173 2.219003 8.912168 9.579551 44 H 5.755356 4.870741 7.951399 6.316563 5.500897 45 H 9.244940 9.539859 2.743336 10.612680 10.879384 46 H 7.344954 6.609498 2.665950 8.600254 7.968664 47 H 11.248124 11.171495 4.654609 12.614361 12.548302 48 H 9.768602 8.819935 4.627223 10.996832 10.146698 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034204 8.842611 0.000000 24 C 7.809782 2.537811 9.794826 0.000000 25 C 2.087964 7.656289 5.589217 7.938366 0.000000 26 C 8.860962 3.027165 11.096148 1.402481 9.063284 27 C 7.964249 3.773352 9.752131 1.402074 7.737792 28 C 9.897156 4.409801 12.199401 2.423938 9.886078 29 C 9.100169 4.955239 10.985596 2.424430 8.681803 30 C 10.010148 5.216335 12.154662 2.801100 9.716604 31 C 11.236156 6.621422 13.424530 4.229821 10.792534 32 H 4.930142 4.212457 4.835372 5.685514 6.023397 33 H 3.204906 3.814901 6.126655 4.638960 3.869540 34 H 2.645420 4.587723 5.111643 6.034187 4.133731 35 H 6.388388 4.860812 5.730779 4.884351 6.510182 36 H 6.128436 5.779454 4.318534 6.387743 6.558241 37 H 6.990518 4.636662 5.932659 5.352255 7.578214 38 H 3.678115 5.655554 5.122435 5.609577 3.143102 39 H 4.679325 7.269668 3.373134 7.411562 4.271887 40 H 4.997357 8.505796 2.161842 9.976026 6.280261 41 H 5.756650 9.426392 2.144062 9.831602 5.516542 42 H 1.081221 6.931540 5.128243 8.198150 3.147717 43 H 7.601012 1.080641 9.813832 2.947279 8.460982 44 H 3.133525 8.476912 6.176830 8.503710 1.081383 45 H 9.019526 2.730976 11.340579 2.164020 9.448733 46 H 7.351818 4.035938 8.845535 2.145650 7.018471 47 H 10.754776 5.070998 13.190498 3.407457 10.803979 48 H 9.422018 5.897058 11.138258 3.408125 8.776348 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136427 8.072411 7.514959 8.387776 33 H 5.721142 4.944221 6.821104 6.181790 7.024333 34 H 7.062262 6.492067 8.281288 7.799370 8.611947 35 H 6.220041 4.672092 7.159059 5.857734 7.008477 36 H 7.680657 6.352814 8.737937 7.591615 8.703927 37 H 6.509315 5.543287 7.605428 6.793168 7.733983 38 H 6.934320 5.261418 7.787771 6.336994 7.532061 39 H 8.798639 7.011788 9.683941 8.086955 9.371949 40 H 11.143497 10.233292 12.379585 11.563779 12.577500 41 H 11.211141 9.483312 12.144319 10.562409 11.853844 42 H 9.180961 8.514004 10.297804 9.706072 10.541647 43 H 2.920384 4.319170 4.255578 5.319337 5.297540 44 H 9.627778 8.152996 10.338848 8.975413 10.043409 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341338 3.261744 0.000000 34 H 9.973383 2.603378 1.780094 0.000000 35 H 8.249915 3.058834 4.249793 4.735873 0.000000 36 H 9.982300 2.499365 4.712260 4.526215 1.776515 37 H 9.042490 2.476771 4.853560 4.871832 1.774489 38 H 8.699078 4.031753 2.587878 3.459652 3.476230 39 H 10.520375 4.305860 4.524069 4.585746 3.527385 40 H 13.934706 4.492637 6.144181 4.649094 6.449375 41 H 12.998069 5.792902 6.597533 6.122850 5.550072 42 H 11.814082 4.889318 3.590349 2.545345 6.820982 43 H 6.631975 5.145994 4.654049 5.368059 5.917952 44 H 11.022310 6.955345 4.763076 5.185874 7.106254 45 H 4.580463 6.837744 5.915695 7.074712 6.688153 46 H 4.597401 5.567251 4.465508 5.991551 3.809924 47 H 2.673270 8.950977 7.705403 9.117832 8.180198 48 H 2.674341 8.044100 6.679008 8.328904 6.072663 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977422 4.811925 0.000000 39 H 3.143796 4.689566 2.417420 0.000000 40 H 4.950461 6.148081 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772281 2.500857 4.298288 42 H 6.392279 7.163622 4.507816 5.346320 4.632100 43 H 6.816168 5.599044 6.648976 8.330256 9.345330 44 H 7.241570 8.324757 3.667312 4.655985 7.096514 45 H 7.994200 6.725731 7.455408 9.302784 11.180641 46 H 5.517960 4.926139 4.358842 5.995203 9.476984 47 H 9.725452 8.521581 8.815297 10.740896 13.282385 48 H 7.835151 7.203281 6.429954 8.063324 11.906446 41 42 43 44 45 41 H 0.000000 42 H 6.217322 0.000000 43 H 10.471575 7.594982 0.000000 44 H 5.780929 4.164694 9.283706 0.000000 45 H 11.649244 9.216787 2.258561 10.095835 0.000000 46 H 8.464608 7.965540 4.788846 7.408688 4.295500 47 H 13.195287 11.108158 4.705748 11.263790 2.454263 48 H 10.506715 10.117351 6.341166 8.950992 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758247 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318050596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2300 1708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3305 2878. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 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 0.000000445 -0.000002267 -0.000001591 2 9 0.000000321 -0.000001717 -0.000000477 3 9 -0.000000176 0.000000986 0.000000266 4 8 -0.000000186 0.000001088 0.000000443 5 7 0.000000155 -0.000000845 0.000002150 6 7 0.000000188 -0.000000058 -0.000001102 7 7 -0.000000187 0.000000180 0.000002886 8 7 -0.000000014 -0.000000653 0.000003949 9 7 -0.000000225 0.000001893 -0.000000506 10 6 0.000000038 0.000000104 0.000000084 11 6 0.000000087 -0.000000285 -0.000001120 12 6 0.000000117 -0.000000889 0.000001096 13 6 -0.000000124 0.000000265 0.000000147 14 6 -0.000000033 0.000000741 -0.000002106 15 6 0.000000183 -0.000000899 -0.000001233 16 6 0.000000133 -0.000000667 0.000000123 17 6 -0.000000288 0.000001434 0.000000409 18 6 0.000000156 -0.000000894 -0.000001260 19 6 0.000000206 -0.000000399 0.000000086 20 6 -0.000000297 0.000001704 0.000000446 21 6 0.000000129 -0.000001395 0.000002971 22 6 0.000000527 -0.000002074 -0.000001551 23 6 -0.000000273 0.000000766 0.000000069 24 6 0.000000071 -0.000000280 -0.000001097 25 6 -0.000000322 0.000000156 0.000004061 26 6 0.000000192 -0.000000978 -0.000001287 27 6 -0.000000140 0.000000917 -0.000000691 28 6 0.000000191 -0.000000404 -0.000001070 29 6 -0.000000324 0.000001478 -0.000000580 30 6 -0.000000104 0.000000828 -0.000000777 31 6 -0.000000317 0.000001361 -0.000000597 32 1 0.000000224 -0.000000974 -0.000001498 33 1 0.000000139 -0.000001107 0.000001085 34 1 0.000000298 -0.000001878 0.000000724 35 1 -0.000000189 0.000001527 -0.000001800 36 1 -0.000000116 0.000001160 -0.000002045 37 1 0.000000029 0.000000528 -0.000002990 38 1 -0.000000272 0.000001119 0.000001372 39 1 -0.000000414 0.000002141 0.000000624 40 1 0.000000178 -0.000001134 -0.000000235 41 1 -0.000000520 0.000002587 0.000000657 42 1 0.000000250 -0.000002269 0.000002766 43 1 0.000000576 -0.000002798 -0.000001656 44 1 -0.000000350 0.000000842 0.000004610 45 1 0.000000423 -0.000001883 -0.000001644 46 1 -0.000000206 0.000001411 -0.000000511 47 1 0.000000236 -0.000000894 -0.000001349 48 1 -0.000000417 0.000002423 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004610 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000036 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -1.06D-10 DEPred=-3.64D-12 R= 2.90D+01 Trust test= 2.90D+01 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.30970184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 -0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 -0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 -0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.083162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709299 2.571364 2 9 0 -3.564329 -1.101364 1.742731 3 9 0 -7.000664 -1.092413 -1.427720 4 8 0 -0.861640 0.273306 -1.259801 5 7 0 -2.120076 2.033937 0.719840 6 7 0 1.546548 -1.026237 0.237138 7 7 0 -1.816536 2.732704 -0.393825 8 7 0 -3.498977 3.733002 0.722336 9 7 0 8.638052 0.955754 -1.671379 10 6 0 -1.551096 -0.214875 -0.139032 11 6 0 -0.886729 -1.567977 0.262916 12 6 0 -1.421542 0.801589 1.018278 13 6 0 -3.028172 -0.455080 -0.473507 14 6 0 -0.802813 -2.519074 -0.932049 15 6 0 0.476089 -1.389270 0.874514 16 6 0 -3.962144 -0.883079 0.470048 17 6 0 -3.505831 -0.255434 -1.770190 18 6 0 2.646854 -0.972243 1.061829 19 6 0 -5.298110 -1.104214 0.181657 20 6 0 -4.838141 -0.464465 -2.111022 21 6 0 -3.125307 2.640842 1.368279 22 6 0 2.399013 -1.310590 2.369016 23 6 0 -5.713738 -0.885734 -1.123054 24 6 0 3.941198 -0.567677 0.495456 25 6 0 -2.673227 3.739745 -0.348587 26 6 0 5.121320 -0.598958 1.252614 27 6 0 4.005389 -0.136947 -0.837271 28 6 0 6.329456 -0.207917 0.701062 29 6 0 5.208869 0.255734 -1.400029 30 6 0 6.380248 0.223365 -0.632129 31 6 0 7.625013 0.627101 -1.205543 32 1 0 -1.531949 -2.012257 1.027375 33 1 0 -0.362443 1.029536 1.164152 34 1 0 -1.834795 0.404893 1.945649 35 1 0 -0.143718 -2.105489 -1.696701 36 1 0 -1.792621 -2.678763 -1.367340 37 1 0 -0.405907 -3.486482 -0.613682 38 1 0 -1.052400 1.228902 -1.322081 39 1 0 -2.797172 0.066007 -2.525148 40 1 0 -5.986652 -1.434883 0.949990 41 1 0 -5.197093 -0.306534 -3.121705 42 1 0 -3.540189 2.262389 2.292231 43 1 0 3.081814 -1.342863 3.205989 44 1 0 -2.693160 4.502170 -1.115202 45 1 0 5.103107 -0.938113 2.283116 46 1 0 3.092983 -0.114318 -1.422566 47 1 0 7.237094 -0.236722 1.294396 48 1 0 5.248599 0.589106 -2.431637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603984 4.267253 6.291343 0.000000 5 N 5.065648 3.600317 6.181117 2.932996 0.000000 6 N 2.560129 5.328556 8.708097 3.119136 4.800187 7 N 5.924194 4.724375 6.525001 2.776757 1.349319 8 N 7.146112 4.941313 6.337916 4.780577 2.188195 9 N 9.347199 12.836899 15.774150 9.533063 11.073289 10 C 3.855044 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094692 6.361180 2.389481 3.834541 12 C 3.663297 2.955943 6.379400 2.404624 1.447652 13 C 5.009707 2.369991 4.134902 2.417160 2.905842 14 C 3.915603 4.097599 6.379217 2.812165 5.019345 15 C 1.747907 4.142665 7.828808 3.018108 4.299109 16 C 5.222583 1.351158 3.588585 3.733997 3.458987 17 C 6.249035 3.613811 3.609941 2.744414 3.655378 18 C 2.535926 6.249727 9.964281 4.387583 5.646033 19 C 6.528529 2.333015 2.342845 4.863911 4.498614 20 C 7.393885 4.108485 2.353237 4.132970 4.652276 21 C 5.947004 3.786431 6.064091 4.199551 1.341379 22 C 1.711330 5.999788 10.139858 5.129220 5.858993 23 C 7.487971 3.588757 1.338550 4.990483 4.983486 24 C 3.976783 7.627153 11.121974 5.182223 6.599833 25 C 7.065196 5.348271 6.575788 4.016013 2.087413 26 C 4.701654 8.713962 12.424580 6.547434 7.723588 27 C 4.970652 8.055256 11.063216 4.902531 6.682714 28 C 6.075739 9.988509 13.527977 7.469165 8.741903 29 C 6.288123 9.417413 12.283768 6.072154 7.833855 30 C 6.762370 10.309679 13.468966 7.269210 8.795539 31 C 8.187133 11.699628 14.728086 8.494198 10.032599 32 H 2.769451 2.339237 6.064689 3.302164 4.100262 33 H 3.273011 3.889417 7.435485 2.587785 2.072561 34 H 3.395236 2.302450 6.348839 3.352500 2.058586 35 H 4.378007 4.953639 6.936597 2.522887 5.184641 36 H 4.785766 3.911480 5.444618 3.097257 5.164599 37 H 3.825230 4.606203 7.062935 3.842027 5.932258 38 H 5.199060 4.597064 6.386040 0.976439 2.440790 39 H 6.456639 4.490666 4.496179 2.321715 3.855017 40 H 6.931659 2.570472 2.607491 5.836680 5.199624 41 H 8.349402 5.192342 2.596162 4.753846 5.450074 42 H 5.850921 3.408426 6.088318 4.873193 2.131038 43 H 2.446998 6.809601 11.099115 6.173015 6.681570 44 H 8.000542 6.350300 7.067646 4.610712 3.128575 45 H 4.433103 8.685799 12.660781 7.042585 7.965631 46 H 4.898826 7.437283 10.140927 3.976907 6.031657 47 H 6.776345 10.845246 14.520878 8.507265 9.645862 48 H 7.111678 9.897006 12.404829 6.229602 8.143507 6 7 8 9 10 6 N 0.000000 7 N 5.083117 0.000000 8 N 6.952920 2.253224 0.000000 9 N 7.606587 10.681203 12.678740 0.000000 10 C 3.224160 2.970454 4.485747 10.370015 0.000000 11 C 2.492987 4.448786 5.927502 10.041522 1.560074 12 C 3.572210 2.424718 3.605066 10.414099 1.545752 13 C 4.664686 3.411213 4.380836 11.812118 1.533402 14 C 3.019115 5.375732 7.006765 10.087169 2.549144 15 C 1.297660 4.884207 6.485521 8.865571 2.552638 16 C 5.515472 4.292295 4.646114 12.912473 2.575001 17 C 5.490904 3.698252 4.703228 12.204533 2.546234 18 C 1.376119 5.980585 7.747633 6.861637 4.431530 19 C 6.845327 5.212914 5.189207 14.208935 3.864438 20 C 6.825957 4.722367 5.238321 13.557953 3.841315 21 C 6.045922 2.196891 1.322757 12.266037 3.592388 22 C 2.313537 6.461607 7.933200 7.770889 4.805649 23 C 7.387936 5.367778 5.444571 14.479834 4.329657 24 C 2.451807 6.695882 8.596716 5.392258 5.540068 25 C 6.392508 1.322913 1.352325 11.723712 4.116079 26 C 3.740690 7.870488 9.662122 4.830555 6.826811 27 C 2.826853 6.505871 8.586291 4.832318 5.600727 28 C 4.874535 8.729446 10.589117 3.508878 7.925208 29 C 4.211456 7.516924 9.613658 3.510407 6.892657 30 C 5.067721 8.575596 10.571245 2.591161 7.958733 31 C 6.462399 9.707487 11.709248 1.162439 9.276171 32 H 3.327740 4.961396 6.080316 10.932579 2.142768 33 H 2.954624 2.728087 4.164346 9.436874 2.158644 34 H 4.049768 3.300329 3.916926 11.093550 2.193284 35 H 2.785949 5.282415 7.155241 9.300072 2.825148 36 H 4.056506 5.498389 6.956230 11.049937 2.763660 37 H 3.254041 6.380947 7.966993 10.131406 3.498595 38 H 3.777743 1.925352 4.054121 9.700592 1.932044 39 H 5.262236 3.551824 4.948286 11.501518 2.706501 40 H 7.577879 6.046858 5.739982 15.048877 4.727425 41 H 7.568124 5.301553 5.829074 13.968109 4.711479 42 H 6.396355 3.225999 2.151505 12.873502 4.000546 43 H 3.357286 7.318657 8.674085 7.742360 5.824550 44 H 7.096988 2.102348 2.148838 11.886243 4.950529 45 H 4.104010 8.277823 9.912174 5.632104 7.118166 46 H 2.444929 5.767774 7.928204 5.652853 4.819237 47 H 5.841528 9.676559 11.460767 3.490058 8.904352 48 H 4.841165 7.659231 9.815890 3.492967 7.220684 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900436 3.069618 0.000000 15 C 1.504414 2.901988 3.869071 2.485099 0.000000 16 C 3.157557 3.097309 1.394914 3.824099 4.485280 17 C 3.565948 3.638284 1.396210 3.623928 4.912812 18 C 3.671426 4.438493 5.901748 4.274159 2.218382 19 C 4.436436 4.399977 2.450150 4.842506 5.822601 20 C 4.739934 4.802974 2.440806 4.679238 6.165203 21 C 4.893589 2.531437 3.603657 6.108210 5.427307 22 C 3.911266 4.569730 6.185965 4.754908 2.436670 23 C 5.068173 5.084811 2.796362 5.178944 6.523632 24 C 4.935946 5.559426 7.037307 5.324600 3.581296 25 C 5.633597 3.473873 4.211668 6.558330 6.141739 26 C 6.165643 6.695184 8.331531 6.599618 4.727127 27 C 5.214507 5.811669 7.050143 5.366780 4.117582 28 C 7.356294 7.822896 9.434294 7.673185 5.973909 29 C 6.576293 7.078737 8.319407 6.637687 5.502617 30 C 7.537836 7.995381 9.434183 7.694628 6.303147 31 C 8.912042 9.317509 10.733002 9.000082 7.713592 32 H 1.094573 2.816025 2.629853 2.151243 2.108008 33 H 2.798959 1.093128 3.462964 4.144951 2.576363 34 H 2.760912 1.090029 2.831257 4.230333 3.115531 35 H 2.163581 4.177923 3.541204 1.090941 2.740123 36 H 2.170765 4.235767 2.696348 1.093023 3.440312 37 H 2.163395 4.699187 4.010651 1.093055 2.718629 38 H 3.219036 2.407517 2.731217 3.776473 3.743813 39 H 3.754065 3.871603 2.129348 3.632916 4.938601 40 H 5.147718 5.083965 3.426218 5.620474 6.463343 41 H 5.623712 5.711583 3.426258 5.385130 7.023324 42 H 5.082388 2.871508 3.911023 6.383698 5.610261 43 H 4.945876 5.446556 7.187404 5.796306 3.496818 44 H 6.481442 4.456799 5.009824 7.273571 6.979411 45 H 6.352642 6.870037 8.599417 6.907721 4.857674 46 H 4.559834 5.213208 6.203657 4.604421 3.708128 47 H 8.296547 8.725039 10.418678 8.649064 6.871380 48 H 7.039593 7.512512 8.569103 6.966286 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636039 6.810996 0.000000 19 C 1.384513 2.782517 7.994659 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731640 4.287564 6.816608 4.489386 4.968125 22 C 6.652305 7.287905 1.372822 8.004551 8.553541 23 C 2.367712 2.385564 8.641799 1.386633 1.385719 24 C 7.909675 7.790308 1.469619 9.260193 9.158667 25 C 4.868467 4.321532 7.245368 5.534899 5.046624 26 C 9.121539 9.147846 2.509726 10.486504 10.512992 27 C 8.108477 7.569862 2.479903 9.408981 8.940791 28 C 10.316310 10.141115 3.778347 11.673621 11.519065 29 C 9.428763 8.737523 3.759335 10.712040 10.097851 30 C 10.459641 9.962881 4.270504 11.781713 11.336335 31 C 11.804680 11.180044 5.699206 13.112166 12.543589 32 H 2.737061 3.848247 4.306415 3.965319 4.814156 33 H 4.134940 4.488028 3.615723 5.466168 5.743751 34 H 2.891693 4.127451 4.771039 4.169368 5.121763 35 H 4.557353 3.838216 4.084241 5.576606 4.990213 36 H 3.362634 2.994979 5.340600 4.143314 3.838147 37 H 4.538613 4.624577 4.295123 5.499220 5.569499 38 H 4.017313 2.902306 4.920624 5.072545 4.221582 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646616 1.083406 3.410364 41 H 3.841640 2.165542 8.914742 3.399809 1.084098 42 H 3.659558 4.779527 7.089163 4.344977 5.339387 43 H 7.570609 8.327180 2.219003 8.912164 9.579555 44 H 5.755367 4.870754 7.951378 6.316578 5.500915 45 H 9.244946 9.539871 2.743335 10.612683 10.879393 46 H 7.344917 6.609470 2.665949 8.600225 7.968645 47 H 11.248123 11.171503 4.654609 12.614360 12.548309 48 H 9.768566 8.819909 4.627223 10.996804 10.146680 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034228 8.842611 0.000000 24 C 7.809732 2.537810 9.794821 0.000000 25 C 2.087964 7.656296 5.589236 7.938320 0.000000 26 C 8.860957 3.027166 11.096149 1.402481 9.063286 27 C 7.964132 3.773349 9.752117 1.402074 7.737666 28 C 9.897129 4.409801 12.199400 2.423938 9.886056 29 C 9.100042 4.955236 10.985581 2.424430 8.681665 30 C 10.010066 5.216332 12.154653 2.801099 9.716519 31 C 11.236062 6.621419 13.424520 4.229821 10.792436 32 H 4.930146 4.212457 4.835365 5.685516 6.023397 33 H 3.204902 3.814908 6.126657 4.638919 3.869539 34 H 2.645420 4.587728 5.111639 6.034157 4.133730 35 H 6.388398 4.860801 5.730793 4.884359 6.510191 36 H 6.128447 5.779450 4.318540 6.387752 6.558245 37 H 6.990523 4.636655 5.932657 5.352283 7.578217 38 H 3.678119 5.655569 5.122437 5.609560 3.143104 39 H 4.679340 7.269677 3.373134 7.411562 4.271900 40 H 4.997379 8.505790 2.161842 9.976015 6.280276 41 H 5.756673 9.426398 2.144062 9.831604 5.516562 42 H 1.081222 6.931536 5.128271 8.198099 3.147717 43 H 7.601016 1.080641 9.813833 2.947278 8.460994 44 H 3.133524 8.476920 6.176849 8.503663 1.081383 45 H 9.019570 2.730978 11.340584 2.164019 9.448787 46 H 7.351657 4.035933 8.845514 2.145650 7.018291 47 H 10.754776 5.070999 13.190501 3.407457 10.803988 48 H 9.421851 5.897055 11.138238 3.408125 8.776158 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805449 6.136433 8.072411 7.514965 8.387778 33 H 5.721143 4.944121 6.821089 6.181692 7.024274 34 H 7.062263 6.491994 8.281276 7.799296 8.611900 35 H 6.220026 4.672137 7.159052 5.857779 7.008495 36 H 7.680647 6.352852 8.737935 7.591654 8.703946 37 H 6.509308 5.543367 7.605436 6.793249 7.734029 38 H 6.934331 5.261351 7.787770 6.336925 7.532025 39 H 8.798647 7.011773 9.683947 8.086939 9.371944 40 H 11.143492 10.233271 12.379578 11.563757 12.577484 41 H 11.211148 9.483306 12.144325 10.562403 11.853844 42 H 9.180951 8.513892 10.297773 9.705950 10.541564 43 H 2.920387 4.319164 4.255578 5.319331 5.297536 44 H 9.627781 8.152865 10.338827 8.975266 10.043320 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787854 0.000000 33 H 8.341274 3.261741 0.000000 34 H 9.973332 2.603374 1.780094 0.000000 35 H 8.249937 3.058834 4.249788 4.735870 0.000000 36 H 9.982322 2.499368 4.712254 4.526214 1.776515 37 H 9.042541 2.476768 4.853556 4.871827 1.774490 38 H 8.699037 4.031752 2.587883 3.459652 3.476235 39 H 10.520368 4.305856 4.524072 4.585744 3.527399 40 H 13.934688 4.492631 6.144181 4.649090 6.449385 41 H 12.998068 5.792896 6.597537 6.122847 5.550088 42 H 11.813988 4.889324 3.590343 2.545345 6.820993 43 H 6.631970 5.145994 4.654061 5.368068 5.917941 44 H 11.022205 6.955344 4.763075 5.185873 7.106262 45 H 4.580463 6.837736 5.915738 7.074745 6.688114 46 H 4.597401 5.567260 4.465364 5.991448 3.810006 47 H 2.673269 8.950975 7.705410 9.117838 8.180180 48 H 2.674341 8.044109 6.678882 8.328807 6.072730 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977415 4.811926 0.000000 39 H 3.143789 4.689567 2.417421 0.000000 40 H 4.950470 6.148077 6.050199 4.949954 0.000000 41 H 4.505075 6.273573 4.772284 2.500857 4.298288 42 H 6.392295 7.163629 4.507820 5.346336 4.632129 43 H 6.816163 5.599035 6.648994 8.330266 9.345324 44 H 7.241571 8.324760 3.667312 4.655997 7.096529 45 H 7.994170 6.725686 7.455445 9.302799 11.180642 46 H 5.518021 4.926258 4.358731 5.995176 9.476956 47 H 9.725439 8.521571 8.815312 10.740907 13.282382 48 H 7.835208 7.203389 6.429855 8.063300 11.906418 41 42 43 44 45 41 H 0.000000 42 H 6.217347 0.000000 43 H 10.471581 7.594980 0.000000 44 H 5.780949 4.164694 9.283719 0.000000 45 H 11.649253 9.216825 2.258571 10.095891 0.000000 46 H 8.464596 7.965389 4.788839 7.408501 4.295499 47 H 13.195296 11.108153 4.705751 11.263801 2.454265 48 H 10.506705 10.117193 6.341159 8.950788 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758235 0.0626005 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7324819588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000001 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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1327 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2427 774. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000573 -0.000002487 -0.000001529 2 9 0.000000289 -0.000001786 -0.000000163 3 9 -0.000000286 0.000000965 0.000000187 4 8 -0.000000309 0.000001113 0.000000527 5 7 -0.000000002 -0.000000633 0.000002326 6 7 -0.000000110 -0.000000448 -0.000000989 7 7 -0.000000333 0.000000384 0.000003101 8 7 -0.000000114 -0.000000946 0.000004050 9 7 -0.000000528 0.000001781 -0.000000423 10 6 -0.000000143 -0.000000065 0.000000305 11 6 0.000000173 -0.000000335 -0.000001342 12 6 0.000000105 -0.000001136 0.000000948 13 6 0.000000026 0.000000308 0.000000149 14 6 -0.000000086 0.000000915 -0.000001997 15 6 0.000000271 -0.000000479 -0.000001400 16 6 0.000000261 -0.000000490 -0.000000239 17 6 -0.000000240 0.000001455 0.000000479 18 6 0.000000382 -0.000000812 -0.000001215 19 6 -0.000000235 -0.000000432 -0.000000288 20 6 -0.000000329 0.000001697 0.000000429 21 6 0.000000207 -0.000001511 0.000003007 22 6 0.000000318 -0.000001978 -0.000001524 23 6 0.000000086 0.000000760 0.000000527 24 6 0.000000110 -0.000000365 -0.000001080 25 6 -0.000000006 0.000000230 0.000003590 26 6 0.000000189 -0.000000855 -0.000001418 27 6 -0.000000109 0.000000856 -0.000000621 28 6 -0.000000015 -0.000000413 -0.000001179 29 6 -0.000000246 0.000001448 -0.000000550 30 6 -0.000000220 0.000000795 -0.000000737 31 6 0.000000166 0.000001523 -0.000000730 32 1 0.000000330 -0.000001107 -0.000001473 33 1 0.000000145 -0.000001057 0.000001043 34 1 0.000000323 -0.000001811 0.000000802 35 1 -0.000000199 0.000001482 -0.000001814 36 1 -0.000000114 0.000001115 -0.000002060 37 1 0.000000083 0.000000498 -0.000003062 38 1 -0.000000259 0.000001130 0.000001345 39 1 -0.000000439 0.000002172 0.000000559 40 1 0.000000290 -0.000001124 -0.000000194 41 1 -0.000000480 0.000002602 0.000000667 42 1 0.000000313 -0.000002196 0.000002697 43 1 0.000000592 -0.000002785 -0.000001617 44 1 -0.000000441 0.000000972 0.000004604 45 1 0.000000434 -0.000001861 -0.000001540 46 1 -0.000000238 0.000001404 -0.000000588 47 1 0.000000236 -0.000000882 -0.000001293 48 1 -0.000000419 0.000002396 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004604 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000063 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= 1.17D-10 DEPred=-2.08D-11 R=-5.63D+00 Trust test=-5.63D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-6.34603252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40026 0.59974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 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-3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 0.00000 -0.00000 0.00162 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.109322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709271 2.571366 2 9 0 -3.564334 -1.101379 1.742723 3 9 0 -7.000656 -1.092418 -1.427742 4 8 0 -0.861640 0.273330 -1.259787 5 7 0 -2.120096 2.033936 0.719863 6 7 0 1.546554 -1.026234 0.237135 7 7 0 -1.816555 2.732716 -0.393793 8 7 0 -3.499018 3.732984 0.722360 9 7 0 8.638071 0.955698 -1.671398 10 6 0 -1.551098 -0.214865 -0.139025 11 6 0 -0.886724 -1.567967 0.262913 12 6 0 -1.421553 0.801591 1.018293 13 6 0 -3.028170 -0.455074 -0.473507 14 6 0 -0.802803 -2.519053 -0.932061 15 6 0 0.476093 -1.389257 0.874511 16 6 0 -3.962145 -0.883086 0.470040 17 6 0 -3.505826 -0.255419 -1.770190 18 6 0 2.646859 -0.972232 1.061827 19 6 0 -5.298109 -1.104225 0.181642 20 6 0 -4.838133 -0.464453 -2.111029 21 6 0 -3.125341 2.640823 1.368298 22 6 0 2.399014 -1.310566 2.369017 23 6 0 -5.713732 -0.885735 -1.123068 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673259 3.739746 -0.348555 26 6 0 5.121319 -0.598913 1.252625 27 6 0 4.005409 -0.137006 -0.837294 28 6 0 6.329458 -0.207887 0.701070 29 6 0 5.208891 0.255660 -1.400056 30 6 0 6.380262 0.223336 -0.632140 31 6 0 7.625030 0.627058 -1.205558 32 1 0 -1.531941 -2.012257 1.027368 33 1 0 -0.362456 1.029545 1.164171 34 1 0 -1.834805 0.404886 1.945662 35 1 0 -0.143714 -2.105456 -1.696711 36 1 0 -1.792611 -2.678747 -1.367350 37 1 0 -0.405887 -3.486460 -0.613704 38 1 0 -1.052406 1.228926 -1.322059 39 1 0 -2.797166 0.066033 -2.525143 40 1 0 -5.986651 -1.434904 0.949970 41 1 0 -5.197083 -0.306515 -3.121712 42 1 0 -3.540225 2.262358 2.292243 43 1 0 3.081813 -1.342835 3.205992 44 1 0 -2.693195 4.502178 -1.115164 45 1 0 5.103097 -0.938018 2.283143 46 1 0 3.093009 -0.114411 -1.422600 47 1 0 7.237089 -0.236655 1.294416 48 1 0 5.248629 0.588987 -2.431678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603972 4.267252 6.291342 0.000000 5 N 5.065631 3.600315 6.181113 2.932995 0.000000 6 N 2.560129 5.328566 8.708099 3.119141 4.800207 7 N 5.924177 4.724375 6.524998 2.776758 1.349319 8 N 7.146096 4.941303 6.337895 4.780573 2.188195 9 N 9.347200 12.836918 15.774154 9.533077 11.073341 10 C 3.855035 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663281 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915612 4.097599 6.379214 2.812165 5.019345 15 C 1.747907 4.142670 7.828810 3.018105 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646047 19 C 6.528530 2.333015 2.342845 4.863911 4.498611 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946989 3.786422 6.064075 4.199547 1.341379 22 C 1.711330 5.999793 10.139860 5.129211 5.858989 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627165 11.121977 5.182228 6.599859 25 C 7.065179 5.348266 6.575775 4.016011 2.087414 26 C 4.701655 8.713968 12.424580 6.547429 7.723589 27 C 4.970653 8.055278 11.063223 4.902555 6.682779 28 C 6.075740 9.988518 13.527977 7.469165 8.741916 29 C 6.288124 9.417435 12.283775 6.072177 7.833925 30 C 6.762371 10.309696 13.468970 7.269222 8.795582 31 C 8.187134 11.699646 14.728090 8.494212 10.032648 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272993 3.889419 7.435485 2.587783 2.072561 34 H 3.395221 2.302453 6.348841 3.352500 2.058586 35 H 4.378017 4.953637 6.936588 2.522884 5.184639 36 H 4.785772 3.911476 5.444614 3.097263 5.164600 37 H 3.825245 4.606207 7.062937 3.842025 5.932258 38 H 5.199045 4.597064 6.386039 0.976439 2.440789 39 H 6.456633 4.490666 4.496179 2.321715 3.855014 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850907 3.408414 6.088300 4.873189 2.131038 43 H 2.446998 6.809605 11.099116 6.173005 6.681562 44 H 8.000525 6.350296 7.067633 4.610712 3.128576 45 H 4.433103 8.685798 12.660780 7.042571 7.965606 46 H 4.898828 7.437311 10.140937 3.976946 6.031750 47 H 6.776344 10.845250 14.520877 8.507259 9.645860 48 H 7.111679 9.897034 12.404838 6.229636 8.143599 6 7 8 9 10 6 N 0.000000 7 N 5.083136 0.000000 8 N 6.952942 2.253224 0.000000 9 N 7.606587 10.681258 12.678814 0.000000 10 C 3.224169 2.970455 4.485743 10.370031 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572228 2.424718 3.605066 10.414136 1.545752 13 C 4.664691 3.411212 4.380825 11.812130 1.533402 14 C 3.019107 5.375733 7.006758 10.087151 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292293 4.646100 12.912487 2.575000 17 C 5.490906 3.698250 4.703213 12.204540 2.546233 18 C 1.376119 5.980596 7.747651 6.861637 4.431534 19 C 6.845332 5.212912 5.189190 14.208946 3.864437 20 C 6.825958 4.722364 5.238302 13.557957 3.841314 21 C 6.045944 2.196891 1.322757 12.266102 3.592383 22 C 2.313537 6.461599 7.933199 7.770891 4.805644 23 C 7.387939 5.367776 5.444550 14.479840 4.329657 24 C 2.451807 6.695907 8.596751 5.392259 5.540076 25 C 6.392528 1.322913 1.352326 11.723780 4.116078 26 C 3.740691 7.870485 9.662129 4.830556 6.826810 27 C 2.826851 6.505940 8.586371 4.832318 5.600751 28 C 4.874536 8.729456 10.589139 3.508878 7.925211 29 C 4.211455 7.516998 9.613746 3.510407 6.892681 30 C 5.067721 8.575640 10.571305 2.591161 7.958747 31 C 6.462399 9.707538 11.709317 1.162439 9.276187 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954648 2.728085 4.164349 9.436917 2.158644 34 H 4.049785 3.300329 3.916926 11.093586 2.193285 35 H 2.785944 5.282414 7.155233 9.300056 2.825146 36 H 4.056500 5.498392 6.956221 11.049921 2.763662 37 H 3.254023 6.380948 7.966989 10.131370 3.498595 38 H 3.777754 1.925354 4.054118 9.700620 1.932045 39 H 5.262236 3.551823 4.948273 11.501523 2.706502 40 H 7.577884 6.046855 5.739965 15.048889 4.727424 41 H 7.568123 5.301550 5.829054 13.968109 4.711478 42 H 6.396377 3.225999 2.151504 12.873567 4.000541 43 H 3.357286 7.318646 8.674082 7.742363 5.824545 44 H 7.097008 2.102349 2.148838 11.886316 4.950528 45 H 4.104014 8.277793 9.912149 5.632104 7.118157 46 H 2.444926 5.767876 7.928312 5.652853 4.819272 47 H 5.841529 9.676553 11.460772 3.490059 8.904351 48 H 4.841163 7.659333 9.816008 3.492967 7.220715 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438504 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450150 4.842504 5.822604 20 C 4.739935 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603647 6.108204 5.427311 22 C 3.911266 4.569726 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935945 5.559447 7.037313 5.324592 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141741 26 C 6.165645 6.695185 8.331531 6.599622 4.727128 27 C 5.214505 5.811719 7.050159 5.366752 4.117581 28 C 7.356295 7.822906 9.434296 7.673184 5.973910 29 C 6.576291 7.078788 8.319424 6.637659 5.502616 30 C 7.537836 7.995413 9.434193 7.694613 6.303147 31 C 8.912042 9.317545 10.733014 9.000066 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576368 34 H 2.760915 1.090029 2.831259 4.230335 3.115536 35 H 2.163581 4.177923 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082386 2.871509 3.911012 6.383691 5.610265 43 H 4.945876 5.446549 7.187401 5.796310 3.496817 44 H 6.481442 4.456799 5.009818 7.273568 6.979413 45 H 6.352647 6.870018 8.599411 6.907739 4.857677 46 H 4.559830 5.213281 6.203682 4.604377 3.708127 47 H 8.296549 8.725038 10.418676 8.649070 6.871381 48 H 7.039590 7.512579 8.569125 6.966247 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287552 6.816625 4.489372 4.968111 22 C 6.652307 7.287901 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790309 1.469619 9.260199 9.158668 25 C 4.868459 4.321523 7.245383 5.534889 5.046611 26 C 9.121541 9.147843 2.509726 10.486507 10.512989 27 C 8.108493 7.569872 2.479903 9.408994 8.940797 28 C 10.316315 10.141114 3.778347 11.673626 11.519064 29 C 9.428780 8.737533 3.759335 10.712054 10.097859 30 C 10.459653 9.962886 4.270505 11.781723 11.336338 31 C 11.804693 11.180050 5.699206 13.112177 12.543592 32 H 2.737066 3.848250 4.306414 3.965324 4.814161 33 H 4.134940 4.488026 3.615738 5.466169 5.743749 34 H 2.891696 4.127453 4.771051 4.169371 5.121765 35 H 4.557347 3.838207 4.084241 5.576599 4.990203 36 H 3.362630 2.994980 5.340598 4.143309 3.838146 37 H 4.538616 4.624577 4.295114 5.499223 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410365 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659543 4.779514 7.089182 4.344959 5.339370 43 H 7.570611 8.327175 2.219003 8.912167 9.579552 44 H 5.755360 4.870745 7.951392 6.316568 5.500903 45 H 9.244943 9.539864 2.743336 10.612682 10.879388 46 H 7.344940 6.609487 2.665950 8.600243 7.968656 47 H 11.248125 11.171499 4.654609 12.614362 12.548305 48 H 9.768589 8.819925 4.627223 10.996822 10.146691 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034212 8.842611 0.000000 24 C 7.809765 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589224 7.938350 0.000000 26 C 8.860963 3.027165 11.096149 1.402481 9.063288 27 C 7.964205 3.773350 9.752125 1.402074 7.737743 28 C 9.897149 4.409801 12.199401 2.423938 9.886073 29 C 9.100121 4.955238 10.985590 2.424430 8.681751 30 C 10.010119 5.216333 12.154659 2.801100 9.716574 31 C 11.236123 6.621421 13.424526 4.229821 10.792499 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814904 6.126656 4.638946 3.869540 34 H 2.645420 4.587725 5.111642 6.034177 4.133730 35 H 6.388392 4.860808 5.730784 4.884353 6.510185 36 H 6.128440 5.779453 4.318536 6.387746 6.558242 37 H 6.990520 4.636659 5.932659 5.352264 7.578215 38 H 3.678116 5.655560 5.122436 5.609571 3.143103 39 H 4.679331 7.269671 3.373134 7.411562 4.271892 40 H 4.997365 8.505794 2.161842 9.976022 6.280266 41 H 5.756658 9.426394 2.144062 9.831602 5.516549 42 H 1.081222 6.931539 5.128253 8.198133 3.147717 43 H 7.601014 1.080641 9.813833 2.947279 8.460986 44 H 3.133524 8.476915 6.176837 8.503693 1.081383 45 H 9.019547 2.730977 11.340582 2.164020 9.448758 46 H 7.351755 4.035936 8.845527 2.145650 7.018400 47 H 10.754780 5.070998 13.190500 3.407457 10.803986 48 H 9.421954 5.897057 11.138250 3.408125 8.776275 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387776 33 H 5.721145 4.944183 6.821101 6.181753 7.024312 34 H 7.062264 6.492040 8.281285 7.799343 8.611930 35 H 6.220034 4.672110 7.159055 5.857751 7.008483 36 H 7.680652 6.352829 8.737936 7.591630 8.703934 37 H 6.509310 5.543317 7.605429 6.793199 7.733999 38 H 6.934326 5.261393 7.787772 6.336968 7.532048 39 H 8.798642 7.011782 9.683943 8.086948 9.371947 40 H 11.143496 10.233285 12.379583 11.563771 12.577495 41 H 11.211144 9.483309 12.144321 10.562406 11.853844 42 H 9.180960 8.513962 10.297796 9.706026 10.541617 43 H 2.920385 4.319168 4.255578 5.319335 5.297538 44 H 9.627782 8.152946 10.338843 8.975357 10.043377 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341316 3.261743 0.000000 34 H 9.973365 2.603377 1.780094 0.000000 35 H 8.249924 3.058834 4.249791 4.735872 0.000000 36 H 9.982308 2.499366 4.712258 4.526215 1.776515 37 H 9.042508 2.476770 4.853559 4.871831 1.774490 38 H 8.699063 4.031753 2.587880 3.459652 3.476231 39 H 10.520372 4.305859 4.524070 4.585745 3.527389 40 H 13.934700 4.492635 6.144181 4.649092 6.449378 41 H 12.998068 5.792900 6.597535 6.122849 5.550077 42 H 11.814049 4.889320 3.590347 2.545345 6.820986 43 H 6.631973 5.145994 4.654053 5.368062 5.917948 44 H 11.022273 6.955345 4.763076 5.185874 7.106256 45 H 4.580463 6.837740 5.915714 7.074727 6.688137 46 H 4.597401 5.567255 4.465452 5.991511 3.809957 47 H 2.673269 8.950975 7.705409 9.117837 8.180190 48 H 2.674341 8.044103 6.678960 8.328867 6.072690 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143793 4.689566 2.417420 0.000000 40 H 4.950464 6.148080 6.050198 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392285 7.163625 4.507817 5.346326 4.632111 43 H 6.816167 5.599041 6.648982 8.330259 9.345328 44 H 7.241570 8.324757 3.667312 4.655989 7.096519 45 H 7.994187 6.725711 7.455424 9.302790 11.180642 46 H 5.517985 4.926185 4.358798 5.995192 9.476973 47 H 9.725446 8.521575 8.815305 10.740900 13.282385 48 H 7.835174 7.203322 6.429916 8.063315 11.906436 41 42 43 44 45 41 H 0.000000 42 H 6.217331 0.000000 43 H 10.471577 7.594982 0.000000 44 H 5.780936 4.164694 9.283711 0.000000 45 H 11.649247 9.216806 2.258565 10.095860 0.000000 46 H 8.464603 7.965481 4.788843 7.408614 4.295500 47 H 13.195291 11.108161 4.705749 11.263799 2.454264 48 H 10.506711 10.117291 6.341163 8.950913 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320319090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1636 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2718 1527. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000523 -0.000002311 -0.000001599 2 9 0.000000335 -0.000001741 -0.000000352 3 9 -0.000000189 0.000000985 0.000000244 4 8 -0.000000215 0.000001090 0.000000476 5 7 0.000000053 -0.000000791 0.000002306 6 7 0.000000033 -0.000000174 -0.000001115 7 7 -0.000000177 0.000000271 0.000002788 8 7 0.000000029 -0.000000862 0.000003987 9 7 -0.000000339 0.000001860 -0.000000471 10 6 -0.000000011 0.000000033 0.000000120 11 6 0.000000122 -0.000000296 -0.000001173 12 6 0.000000130 -0.000001032 0.000001023 13 6 -0.000000055 0.000000284 0.000000227 14 6 -0.000000059 0.000000792 -0.000002053 15 6 0.000000191 -0.000000789 -0.000001274 16 6 0.000000095 -0.000000617 -0.000000043 17 6 -0.000000306 0.000001439 0.000000394 18 6 0.000000228 -0.000000868 -0.000001184 19 6 0.000000080 -0.000000392 -0.000000080 20 6 -0.000000349 0.000001685 0.000000464 21 6 0.000000053 -0.000001318 0.000002998 22 6 0.000000425 -0.000002079 -0.000001499 23 6 -0.000000118 0.000000759 0.000000255 24 6 0.000000104 -0.000000309 -0.000001084 25 6 -0.000000270 0.000000236 0.000003973 26 6 0.000000285 -0.000000934 -0.000001312 27 6 -0.000000122 0.000000925 -0.000000733 28 6 0.000000122 -0.000000386 -0.000001197 29 6 -0.000000210 0.000001482 -0.000000538 30 6 -0.000000136 0.000000806 -0.000000739 31 6 -0.000000208 0.000001394 -0.000000618 32 1 0.000000253 -0.000001013 -0.000001496 33 1 0.000000167 -0.000001081 0.000001069 34 1 0.000000297 -0.000001858 0.000000764 35 1 -0.000000185 0.000001518 -0.000001813 36 1 -0.000000121 0.000001143 -0.000002055 37 1 0.000000046 0.000000522 -0.000003014 38 1 -0.000000276 0.000001146 0.000001369 39 1 -0.000000411 0.000002157 0.000000593 40 1 0.000000224 -0.000001124 -0.000000234 41 1 -0.000000498 0.000002593 0.000000665 42 1 0.000000294 -0.000002250 0.000002715 43 1 0.000000586 -0.000002794 -0.000001646 44 1 -0.000000366 0.000000855 0.000004621 45 1 0.000000412 -0.000001880 -0.000001607 46 1 -0.000000249 0.000001404 -0.000000539 47 1 0.000000210 -0.000000892 -0.000001339 48 1 -0.000000428 0.000002410 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004621 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000015 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -9.55D-12 DEPred=-3.11D-11 R= 3.07D-01 Trust test= 3.07D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.71928550D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 -0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 -0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 -0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 -0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 -0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 -0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20658 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 -0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 -0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 -0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 -0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 0.00000 -0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13333 0.00000 0.00000 -0.00000 -0.00000 3.13333 D5 -2.80375 -0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10329 0.00000 0.00000 0.00000 0.00000 3.10329 D9 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 0.00000 0.00000 0.00000 0.00000 -0.98961 D11 1.09528 0.00000 0.00000 0.00000 0.00000 1.09528 D12 -3.12681 0.00000 0.00000 0.00000 0.00000 -3.12680 D13 2.10345 0.00000 0.00000 0.00001 0.00001 2.10345 D14 -2.09485 -0.00000 0.00000 0.00001 0.00001 -2.09485 D15 -0.03375 0.00000 0.00000 0.00001 0.00001 -0.03375 D16 -0.00619 -0.00000 0.00000 0.00000 0.00000 -0.00619 D17 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D18 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D19 0.04556 0.00000 0.00000 -0.00000 -0.00000 0.04556 D20 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00668 D21 -3.12327 0.00000 0.00000 0.00000 0.00000 -3.12327 D22 0.00322 0.00000 0.00000 -0.00000 -0.00000 0.00322 D23 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13439 D24 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D26 0.00836 -0.00000 0.00000 -0.00000 -0.00000 0.00836 D27 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D30 -0.91556 0.00000 0.00000 0.00000 0.00000 -0.91555 D31 1.25025 0.00000 0.00000 0.00000 0.00000 1.25025 D32 -2.98393 0.00000 0.00000 0.00000 0.00000 -2.98393 D33 -2.98615 0.00000 0.00000 0.00000 0.00000 -2.98615 D34 -0.82035 0.00000 0.00000 0.00000 0.00000 -0.82034 D35 1.22865 0.00000 0.00000 0.00000 0.00000 1.22866 D36 1.18097 0.00000 0.00000 0.00000 0.00000 1.18097 D37 -2.93641 0.00000 0.00000 0.00000 0.00000 -2.93641 D38 -0.88741 0.00000 0.00000 0.00000 0.00000 -0.88741 D39 1.16969 -0.00000 0.00000 -0.00000 -0.00000 1.16969 D40 -0.91474 0.00000 0.00000 -0.00000 -0.00000 -0.91474 D41 -3.01566 -0.00000 0.00000 -0.00000 -0.00000 -3.01566 D42 -3.06226 -0.00000 0.00000 -0.00000 -0.00000 -3.06226 D43 1.13650 0.00000 0.00000 -0.00000 -0.00000 1.13650 D44 -0.96442 -0.00000 0.00000 -0.00000 -0.00000 -0.96442 D45 -0.95674 -0.00000 0.00000 -0.00000 -0.00000 -0.95674 D46 -3.04116 0.00000 0.00000 -0.00000 -0.00000 -3.04116 D47 1.14110 -0.00000 0.00000 -0.00000 -0.00000 1.14110 D48 -3.09023 0.00000 0.00000 -0.00000 -0.00000 -3.09023 D49 0.05674 0.00000 0.00000 0.00000 0.00000 0.05674 D50 1.13268 0.00000 0.00000 -0.00000 -0.00000 1.13268 D51 -2.00353 0.00000 0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 -0.00000 0.00000 0.00000 0.00000 -0.97995 D53 2.16702 -0.00000 0.00000 0.00000 0.00000 2.16703 D54 1.12570 0.00000 0.00000 0.00000 0.00000 1.12570 D55 -0.97618 0.00000 0.00000 0.00000 0.00000 -0.97618 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06616 D57 -1.06771 -0.00000 0.00000 0.00000 0.00000 -1.06770 D58 3.11360 -0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02361 -0.00000 0.00000 0.00000 0.00000 1.02362 D60 -3.11752 0.00000 0.00000 0.00000 0.00000 -3.11752 D61 1.06379 0.00000 0.00000 0.00000 0.00000 1.06379 D62 -1.02620 0.00000 0.00000 0.00000 0.00000 -1.02620 D63 1.92719 0.00000 0.00000 0.00001 0.00001 1.92720 D64 -1.24111 0.00000 0.00000 0.00001 0.00001 -1.24110 D65 -2.17870 0.00000 0.00000 0.00001 0.00001 -2.17869 D66 0.93619 0.00000 0.00000 0.00001 0.00001 0.93620 D67 -0.11111 0.00000 0.00000 0.00001 0.00001 -0.11110 D68 3.00378 0.00000 0.00000 0.00001 0.00001 3.00379 D69 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D70 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D71 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D74 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D75 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 0.00000 0.00000 0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D86 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D87 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D88 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D89 -3.04735 0.00000 0.00000 0.00002 0.00002 -3.04733 D90 0.09482 0.00000 0.00000 0.00002 0.00002 0.09485 D91 0.09873 0.00000 0.00000 0.00003 0.00003 0.09876 D92 -3.04228 0.00000 0.00000 0.00003 0.00003 -3.04225 D93 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13666 D102 0.01224 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00000 0.00000 -3.12992 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14008 D109 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 0.00000 0.00000 -0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.047581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709289 2.571365 2 9 0 -3.564331 -1.101368 1.742729 3 9 0 -7.000661 -1.092414 -1.427728 4 8 0 -0.861640 0.273315 -1.259796 5 7 0 -2.120084 2.033936 0.719849 6 7 0 1.546550 -1.026236 0.237137 7 7 0 -1.816544 2.732708 -0.393813 8 7 0 -3.498994 3.732994 0.722344 9 7 0 8.638059 0.955734 -1.671386 10 6 0 -1.551097 -0.214871 -0.139030 11 6 0 -0.886727 -1.567973 0.262915 12 6 0 -1.421546 0.801590 1.018283 13 6 0 -3.028171 -0.455077 -0.473507 14 6 0 -0.802809 -2.519066 -0.932054 15 6 0 0.476091 -1.389265 0.874513 16 6 0 -3.962145 -0.883081 0.470046 17 6 0 -3.505829 -0.255429 -1.770190 18 6 0 2.646856 -0.972239 1.061828 19 6 0 -5.298110 -1.104217 0.181652 20 6 0 -4.838138 -0.464460 -2.111025 21 6 0 -3.125321 2.640834 1.368286 22 6 0 2.399013 -1.310581 2.369016 23 6 0 -5.713735 -0.885734 -1.123059 24 6 0 3.941202 -0.567678 0.495455 25 6 0 -2.673240 3.739745 -0.348576 26 6 0 5.121320 -0.598942 1.252618 27 6 0 4.005397 -0.136968 -0.837279 28 6 0 6.329457 -0.207907 0.701065 29 6 0 5.208877 0.255707 -1.400039 30 6 0 6.380254 0.223354 -0.632133 31 6 0 7.625020 0.627085 -1.205548 32 1 0 -1.531946 -2.012257 1.027372 33 1 0 -0.362448 1.029540 1.164158 34 1 0 -1.834797 0.404891 1.945654 35 1 0 -0.143717 -2.105475 -1.696705 36 1 0 -1.792617 -2.678758 -1.367344 37 1 0 -0.405898 -3.486474 -0.613691 38 1 0 -1.052402 1.228911 -1.322073 39 1 0 -2.797170 0.066016 -2.525146 40 1 0 -5.986652 -1.434890 0.949983 41 1 0 -5.197089 -0.306527 -3.121708 42 1 0 -3.540203 2.262377 2.292235 43 1 0 3.081814 -1.342852 3.205991 44 1 0 -2.693175 4.502173 -1.115189 45 1 0 5.103104 -0.938080 2.283125 46 1 0 3.092993 -0.114351 -1.422579 47 1 0 7.237093 -0.236699 1.294403 48 1 0 5.248610 0.589063 -2.431652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603980 4.267253 6.291343 0.000000 5 N 5.065642 3.600315 6.181115 2.932995 0.000000 6 N 2.560129 5.328561 8.708098 3.119138 4.800195 7 N 5.924188 4.724375 6.524999 2.776758 1.349319 8 N 7.146107 4.941307 6.337905 4.780575 2.188195 9 N 9.347199 12.836907 15.774151 9.533068 11.073309 10 C 3.855041 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094694 6.361181 2.389481 3.834542 12 C 3.663291 2.955943 6.379400 2.404623 1.447652 13 C 5.009705 2.369991 4.134902 2.417160 2.905841 14 C 3.915606 4.097601 6.379216 2.812164 5.019345 15 C 1.747907 4.142667 7.828809 3.018107 4.299111 16 C 5.222583 1.351158 3.588585 3.733996 3.458985 17 C 6.249033 3.613811 3.609941 2.744413 3.655376 18 C 2.535926 6.249731 9.964282 4.387584 5.646039 19 C 6.528529 2.333015 2.342845 4.863911 4.498612 20 C 7.393884 4.108485 2.353237 4.132969 4.652274 21 C 5.946999 3.786426 6.064083 4.199549 1.341379 22 C 1.711330 5.999790 10.139859 5.129217 5.858992 23 C 7.487971 3.588757 1.338551 4.990483 4.983484 24 C 3.976784 7.627158 11.121975 5.182226 6.599843 25 C 7.065190 5.348268 6.575781 4.016012 2.087414 26 C 4.701655 8.713965 12.424580 6.547433 7.723589 27 C 4.970652 8.055264 11.063219 4.902540 6.682738 28 C 6.075740 9.988513 13.527977 7.469166 8.741908 29 C 6.288123 9.417421 12.283771 6.072163 7.833881 30 C 6.762370 10.309686 13.468968 7.269215 8.795556 31 C 8.187134 11.699635 14.728088 8.494204 10.032618 32 H 2.769452 2.339240 6.064691 3.302164 4.100263 33 H 3.273005 3.889418 7.435485 2.587783 2.072561 34 H 3.395230 2.302451 6.348840 3.352500 2.058586 35 H 4.378011 4.953639 6.936594 2.522885 5.184640 36 H 4.785768 3.911480 5.444617 3.097259 5.164600 37 H 3.825236 4.606206 7.062936 3.842026 5.932258 38 H 5.199055 4.597064 6.386039 0.976439 2.440789 39 H 6.456636 4.490666 4.496179 2.321715 3.855016 40 H 6.931660 2.570471 2.607491 5.836680 5.199622 41 H 8.349400 5.192342 2.596162 4.753846 5.450072 42 H 5.850916 3.408419 6.088309 4.873191 2.131038 43 H 2.446998 6.809603 11.099115 6.173012 6.681567 44 H 8.000536 6.350297 7.067639 4.610712 3.128576 45 H 4.433103 8.685800 12.660781 7.042580 7.965623 46 H 4.898827 7.437293 10.140931 3.976922 6.031691 47 H 6.776344 10.845248 14.520877 8.507263 9.645862 48 H 7.111678 9.897017 12.404833 6.229615 8.143541 6 7 8 9 10 6 N 0.000000 7 N 5.083125 0.000000 8 N 6.952929 2.253224 0.000000 9 N 7.606587 10.681224 12.678769 0.000000 10 C 3.224164 2.970455 4.485745 10.370021 0.000000 11 C 2.492986 4.448787 5.927501 10.041522 1.560074 12 C 3.572217 2.424718 3.605066 10.414112 1.545752 13 C 4.664688 3.411212 4.380830 11.812122 1.533402 14 C 3.019112 5.375732 7.006761 10.087162 2.549144 15 C 1.297660 4.884208 6.485522 8.865571 2.552638 16 C 5.515474 4.292294 4.646107 12.912479 2.575000 17 C 5.490905 3.698251 4.703221 12.204536 2.546234 18 C 1.376119 5.980590 7.747641 6.861637 4.431532 19 C 6.845329 5.212913 5.189198 14.208939 3.864438 20 C 6.825958 4.722366 5.238312 13.557954 3.841315 21 C 6.045931 2.196891 1.322757 12.266062 3.592386 22 C 2.313537 6.461604 7.933200 7.770890 4.805647 23 C 7.387937 5.367777 5.444560 14.479837 4.329657 24 C 2.451807 6.695892 8.596730 5.392259 5.540071 25 C 6.392516 1.322913 1.352325 11.723738 4.116079 26 C 3.740690 7.870488 9.662127 4.830555 6.826811 27 C 2.826852 6.505897 8.586321 4.832318 5.600736 28 C 4.874535 8.729451 10.589127 3.508878 7.925209 29 C 4.211456 7.516952 9.613691 3.510407 6.892666 30 C 5.067721 8.575613 10.571269 2.591161 7.958738 31 C 6.462399 9.707506 11.709275 1.162439 9.276177 32 H 3.327739 4.961397 6.080315 10.932578 2.142768 33 H 2.954633 2.728086 4.164347 9.436889 2.158644 34 H 4.049774 3.300329 3.916926 11.093563 2.193284 35 H 2.785948 5.282414 7.155237 9.300066 2.825147 36 H 4.056504 5.498390 6.956226 11.049931 2.763661 37 H 3.254033 6.380947 7.966991 10.131391 3.498595 38 H 3.777748 1.925353 4.054119 9.700603 1.932044 39 H 5.262236 3.551824 4.948280 11.501520 2.706501 40 H 7.577881 6.046856 5.739973 15.048882 4.727425 41 H 7.568123 5.301552 5.829064 13.968109 4.711478 42 H 6.396363 3.225999 2.151504 12.873527 4.000544 43 H 3.357286 7.318653 8.674085 7.742362 5.824548 44 H 7.096996 2.102348 2.148838 11.886271 4.950528 45 H 4.104012 8.277814 9.912167 5.632104 7.118163 46 H 2.444928 5.767812 7.928244 5.652853 4.819250 47 H 5.841529 9.676559 11.460771 3.490059 8.904352 48 H 4.841164 7.659269 9.815935 3.492967 7.220696 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069618 0.000000 15 C 1.504414 2.901989 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824099 4.485281 17 C 3.565947 3.638283 1.396210 3.623926 4.912812 18 C 3.671426 4.438497 5.901749 4.274158 2.218382 19 C 4.436437 4.399977 2.450150 4.842506 5.822603 20 C 4.739934 4.802973 2.440806 4.679237 6.165203 21 C 4.893588 2.531437 3.603652 6.108207 5.427309 22 C 3.911266 4.569728 6.185964 4.754910 2.436670 23 C 5.068174 5.084810 2.796362 5.178943 6.523633 24 C 4.935946 5.559434 7.037309 5.324597 3.581296 25 C 5.633597 3.473874 4.211664 6.558329 6.141741 26 C 6.165644 6.695185 8.331531 6.599619 4.727127 27 C 5.214506 5.811687 7.050149 5.366770 4.117582 28 C 7.356295 7.822900 9.434295 7.673184 5.973909 29 C 6.576292 7.078756 8.319414 6.637677 5.502617 30 C 7.537836 7.995393 9.434187 7.694622 6.303147 31 C 8.912042 9.317522 10.733007 9.000076 7.713592 32 H 1.094573 2.816027 2.629855 2.151243 2.108007 33 H 2.798961 1.093128 3.462963 4.144952 2.576366 34 H 2.760913 1.090029 2.831258 4.230334 3.115533 35 H 2.163581 4.177923 3.541201 1.090941 2.740124 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699188 4.010652 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776473 3.743812 39 H 3.754064 3.871602 2.129349 3.632915 4.938599 40 H 5.147719 5.083965 3.426217 5.620474 6.463345 41 H 5.623712 5.711583 3.426258 5.385129 7.023323 42 H 5.082387 2.871509 3.911018 6.383695 5.610262 43 H 4.945876 5.446553 7.187403 5.796308 3.496818 44 H 6.481442 4.456799 5.009821 7.273570 6.979412 45 H 6.352644 6.870031 8.599415 6.907728 4.857675 46 H 4.559833 5.213234 6.203667 4.604404 3.708128 47 H 8.296548 8.725039 10.418677 8.649065 6.871380 48 H 7.039592 7.512536 8.569111 6.966271 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636041 6.810996 0.000000 19 C 1.384513 2.782517 7.994661 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731633 4.287558 6.816615 4.489379 4.968118 22 C 6.652306 7.287903 1.372822 8.004552 8.553540 23 C 2.367712 2.385564 8.641799 1.386632 1.385719 24 C 7.909678 7.790308 1.469619 9.260196 9.158668 25 C 4.868463 4.321528 7.245375 5.534893 5.046618 26 C 9.121540 9.147845 2.509726 10.486506 10.512991 27 C 8.108483 7.569866 2.479904 9.408986 8.940793 28 C 10.316312 10.141115 3.778347 11.673623 11.519065 29 C 9.428770 8.737527 3.759335 10.712046 10.097854 30 C 10.459646 9.962883 4.270504 11.781717 11.336336 31 C 11.804685 11.180046 5.699206 13.112170 12.543590 32 H 2.737064 3.848248 4.306415 3.965321 4.814158 33 H 4.134940 4.488027 3.615729 5.466168 5.743750 34 H 2.891694 4.127452 4.771043 4.169370 5.121764 35 H 4.557351 3.838212 4.084241 5.576604 4.990209 36 H 3.362634 2.994979 5.340599 4.143313 3.838147 37 H 4.538615 4.624577 4.295119 5.499223 5.569499 38 H 4.017312 2.902305 4.920626 5.072544 4.221581 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646619 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659551 4.779521 7.089171 4.344968 5.339379 43 H 7.570610 8.327178 2.219003 8.912165 9.579554 44 H 5.755363 4.870750 7.951384 6.316572 5.500909 45 H 9.244945 9.539869 2.743335 10.612683 10.879391 46 H 7.344926 6.609477 2.665950 8.600232 7.968649 47 H 11.248124 11.171502 4.654609 12.614361 12.548307 48 H 9.768575 8.819915 4.627223 10.996811 10.146684 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034220 8.842611 0.000000 24 C 7.809745 2.537811 9.794823 0.000000 25 C 2.087964 7.656295 5.589229 7.938332 0.000000 26 C 8.860961 3.027166 11.096149 1.402481 9.063289 27 C 7.964159 3.773349 9.752120 1.402074 7.737695 28 C 9.897138 4.409801 12.199400 2.423938 9.886064 29 C 9.100072 4.955237 10.985585 2.424430 8.681698 30 C 10.010086 5.216333 12.154656 2.801100 9.716541 31 C 11.236086 6.621420 13.424523 4.229821 10.792461 32 H 4.930145 4.212457 4.835367 5.685516 6.023397 33 H 3.204903 3.814907 6.126656 4.638929 3.869540 34 H 2.645420 4.587726 5.111641 6.034164 4.133730 35 H 6.388395 4.860805 5.730790 4.884357 6.510188 36 H 6.128444 5.779451 4.318539 6.387750 6.558243 37 H 6.990522 4.636656 5.932659 5.352275 7.578216 38 H 3.678117 5.655566 5.122436 5.609565 3.143103 39 H 4.679336 7.269674 3.373134 7.411562 4.271896 40 H 4.997372 8.505791 2.161842 9.976018 6.280270 41 H 5.756666 9.426396 2.144062 9.831603 5.516556 42 H 1.081221 6.931538 5.128262 8.198112 3.147717 43 H 7.601015 1.080641 9.813832 2.947278 8.460992 44 H 3.133524 8.476920 6.176842 8.503676 1.081383 45 H 9.019563 2.730978 11.340584 2.164020 9.448779 46 H 7.351693 4.035934 8.845519 2.145650 7.018332 47 H 10.754779 5.070999 13.190501 3.407457 10.803990 48 H 9.421890 5.897056 11.138243 3.408125 8.776202 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136432 8.072411 7.514964 8.387777 33 H 5.721144 4.944144 6.821094 6.181714 7.024288 34 H 7.062263 6.492010 8.281279 7.799312 8.611911 35 H 6.220029 4.672127 7.159054 5.857769 7.008491 36 H 7.680648 6.352844 8.737935 7.591645 8.703942 37 H 6.509308 5.543348 7.605432 6.793229 7.734017 38 H 6.934330 5.261367 7.787772 6.336942 7.532034 39 H 8.798645 7.011777 9.683946 8.086943 9.371945 40 H 11.143494 10.233276 12.379580 11.563762 12.577489 41 H 11.211147 9.483307 12.144324 10.562405 11.853844 42 H 9.180956 8.513918 10.297783 9.705979 10.541585 43 H 2.920386 4.319166 4.255578 5.319333 5.297537 44 H 9.627784 8.152897 10.338836 8.975302 10.043343 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341290 3.261743 0.000000 34 H 9.973344 2.603376 1.780094 0.000000 35 H 8.249932 3.058834 4.249789 4.735871 0.000000 36 H 9.982317 2.499367 4.712256 4.526215 1.776515 37 H 9.042528 2.476769 4.853557 4.871829 1.774490 38 H 8.699047 4.031752 2.587881 3.459652 3.476233 39 H 10.520369 4.305857 4.524071 4.585744 3.527394 40 H 13.934693 4.492633 6.144181 4.649091 6.449383 41 H 12.998068 5.792897 6.597536 6.122849 5.550083 42 H 11.814012 4.889322 3.590345 2.545345 6.820990 43 H 6.631972 5.145994 4.654058 5.368065 5.917944 44 H 11.022232 6.955344 4.763076 5.185874 7.106259 45 H 4.580463 6.837737 5.915730 7.074739 6.688123 46 H 4.597401 5.567258 4.465396 5.991470 3.809988 47 H 2.673269 8.950975 7.705410 9.117837 8.180184 48 H 2.674341 8.044107 6.678910 8.328829 6.072715 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977416 4.811925 0.000000 39 H 3.143790 4.689566 2.417421 0.000000 40 H 4.950469 6.148080 6.050198 4.949954 0.000000 41 H 4.505075 6.273573 4.772283 2.500857 4.298288 42 H 6.392291 7.163627 4.507818 5.346332 4.632120 43 H 6.816165 5.599037 6.648990 8.330263 9.345326 44 H 7.241571 8.324758 3.667312 4.655994 7.096523 45 H 7.994176 6.725694 7.455438 9.302796 11.180643 46 H 5.518008 4.926231 4.358756 5.995182 9.476963 47 H 9.725441 8.521571 8.815310 10.740904 13.282384 48 H 7.835195 7.203364 6.429878 8.063306 11.906425 41 42 43 44 45 41 H 0.000000 42 H 6.217340 0.000000 43 H 10.471579 7.594981 0.000000 44 H 5.780943 4.164694 9.283717 0.000000 45 H 11.649251 9.216819 2.258569 10.095882 0.000000 46 H 8.464599 7.965423 4.788840 7.408543 4.295500 47 H 13.195295 11.108157 4.705750 11.263803 2.454265 48 H 10.506707 10.117229 6.341160 8.950835 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758238 0.0626004 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7323234785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2993. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2270 2112. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2492 1006. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000522 -0.000002386 -0.000001515 2 9 0.000000325 -0.000001771 -0.000000218 3 9 -0.000000261 0.000000970 0.000000208 4 8 -0.000000250 0.000001122 0.000000515 5 7 -0.000000022 -0.000000633 0.000002297 6 7 -0.000000005 -0.000000305 -0.000001034 7 7 -0.000000254 0.000000255 0.000003040 8 7 -0.000000150 -0.000000868 0.000004118 9 7 -0.000000349 0.000001839 -0.000000484 10 6 -0.000000134 -0.000000001 0.000000223 11 6 0.000000116 -0.000000322 -0.000001276 12 6 0.000000122 -0.000001043 0.000001008 13 6 -0.000000043 0.000000277 0.000000163 14 6 -0.000000075 0.000000851 -0.000002035 15 6 0.000000273 -0.000000640 -0.000001363 16 6 0.000000226 -0.000000526 -0.000000261 17 6 -0.000000223 0.000001443 0.000000510 18 6 0.000000294 -0.000000820 -0.000001254 19 6 -0.000000078 -0.000000426 -0.000000140 20 6 -0.000000306 0.000001704 0.000000428 21 6 0.000000231 -0.000001517 0.000002961 22 6 0.000000380 -0.000002036 -0.000001531 23 6 -0.000000043 0.000000753 0.000000387 24 6 0.000000106 -0.000000331 -0.000001083 25 6 -0.000000052 0.000000199 0.000003699 26 6 0.000000223 -0.000000889 -0.000001353 27 6 -0.000000102 0.000000886 -0.000000688 28 6 0.000000078 -0.000000342 -0.000001306 29 6 -0.000000118 0.000001449 -0.000000480 30 6 -0.000000057 0.000000840 -0.000000812 31 6 -0.000000348 0.000001360 -0.000000529 32 1 0.000000291 -0.000001055 -0.000001483 33 1 0.000000137 -0.000001080 0.000001059 34 1 0.000000323 -0.000001825 0.000000768 35 1 -0.000000198 0.000001495 -0.000001807 36 1 -0.000000103 0.000001133 -0.000002050 37 1 0.000000064 0.000000512 -0.000003039 38 1 -0.000000254 0.000001129 0.000001336 39 1 -0.000000450 0.000002160 0.000000589 40 1 0.000000249 -0.000001130 -0.000000210 41 1 -0.000000499 0.000002600 0.000000658 42 1 0.000000296 -0.000002212 0.000002689 43 1 0.000000594 -0.000002792 -0.000001626 44 1 -0.000000414 0.000000947 0.000004593 45 1 0.000000414 -0.000001854 -0.000001569 46 1 -0.000000233 0.000001386 -0.000000554 47 1 0.000000198 -0.000000879 -0.000001303 48 1 -0.000000442 0.000002371 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004593 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000045 Search for a local minimum. Step number 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= -2.23D-11 DEPred=-3.05D-12 R= 7.31D+00 Trust test= 7.31D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.70011523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19869 0.80131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 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 2.04211 0.00000 -0.00000 0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 -0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 -0.00000 0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 -0.00000 0.00000 2.09722 A4 1.91056 0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79091 0.00000 -0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 -0.00000 0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 0.00000 -0.00000 1.92523 A15 1.94056 0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 -0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 -0.00000 0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 -0.00000 0.00000 1.89467 A25 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A26 1.90676 -0.00000 -0.00000 0.00000 -0.00000 1.90676 A27 2.14776 0.00000 -0.00000 0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 0.00000 2.10566 A29 2.02976 -0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 -0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 0.00000 -0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 -0.00000 0.00000 2.10991 A38 2.19054 -0.00000 -0.00000 0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 -0.00000 0.00000 2.08240 A40 2.04261 -0.00000 -0.00000 0.00000 -0.00000 2.04261 A41 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 0.00000 -0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 -0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 -0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 -0.00000 -0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 -0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 0.00000 0.00000 -0.00000 0.00000 2.06712 A52 2.12195 -0.00000 -0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 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-3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 0.00000 -0.00000 0.00162 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.711367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709276 2.571365 2 9 0 -3.564333 -1.101377 1.742725 3 9 0 -7.000657 -1.092417 -1.427738 4 8 0 -0.861641 0.273327 -1.259789 5 7 0 -2.120093 2.033936 0.719860 6 7 0 1.546553 -1.026234 0.237135 7 7 0 -1.816552 2.732714 -0.393798 8 7 0 -3.499013 3.732986 0.722356 9 7 0 8.638068 0.955707 -1.671395 10 6 0 -1.551098 -0.214866 -0.139026 11 6 0 -0.886724 -1.567968 0.262913 12 6 0 -1.421551 0.801591 1.018291 13 6 0 -3.028171 -0.455074 -0.473507 14 6 0 -0.802804 -2.519056 -0.932060 15 6 0 0.476093 -1.389259 0.874512 16 6 0 -3.962145 -0.883084 0.470042 17 6 0 -3.505826 -0.255421 -1.770190 18 6 0 2.646858 -0.972234 1.061828 19 6 0 -5.298109 -1.104222 0.181645 20 6 0 -4.838135 -0.464455 -2.111028 21 6 0 -3.125336 2.640826 1.368295 22 6 0 2.399013 -1.310570 2.369017 23 6 0 -5.713733 -0.885734 -1.123066 24 6 0 3.941205 -0.567678 0.495453 25 6 0 -2.673255 3.739746 -0.348560 26 6 0 5.121320 -0.598919 1.252623 27 6 0 4.005406 -0.136998 -0.837291 28 6 0 6.329458 -0.207891 0.701069 29 6 0 5.208888 0.255670 -1.400052 30 6 0 6.380260 0.223340 -0.632138 31 6 0 7.625028 0.627064 -1.205555 32 1 0 -1.531942 -2.012257 1.027368 33 1 0 -0.362454 1.029544 1.164167 34 1 0 -1.834802 0.404887 1.945660 35 1 0 -0.143715 -2.105460 -1.696710 36 1 0 -1.792612 -2.678750 -1.367349 37 1 0 -0.405889 -3.486463 -0.613702 38 1 0 -1.052405 1.228923 -1.322063 39 1 0 -2.797167 0.066029 -2.525144 40 1 0 -5.986651 -1.434901 0.949974 41 1 0 -5.197084 -0.306517 -3.121711 42 1 0 -3.540220 2.262362 2.292241 43 1 0 3.081813 -1.342839 3.205992 44 1 0 -2.693191 4.502177 -1.115170 45 1 0 5.103098 -0.938031 2.283140 46 1 0 3.093006 -0.114399 -1.422596 47 1 0 7.237090 -0.236664 1.294414 48 1 0 5.248625 0.589003 -2.431672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603974 4.267252 6.291342 0.000000 5 N 5.065633 3.600315 6.181114 2.932995 0.000000 6 N 2.560129 5.328565 8.708099 3.119141 4.800204 7 N 5.924180 4.724375 6.524998 2.776758 1.349319 8 N 7.146099 4.941303 6.337896 4.780573 2.188195 9 N 9.347200 12.836915 15.774153 9.533075 11.073333 10 C 3.855036 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663283 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915611 4.097600 6.379215 2.812164 5.019345 15 C 1.747907 4.142669 7.828810 3.018106 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249031 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249735 9.964283 4.387583 5.646045 19 C 6.528529 2.333015 2.342845 4.863911 4.498611 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946992 3.786422 6.064076 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129213 5.858990 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627163 11.121977 5.182228 6.599855 25 C 7.065182 5.348266 6.575776 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547430 7.723588 27 C 4.970653 8.055275 11.063222 4.902552 6.682770 28 C 6.075740 9.988516 13.527977 7.469165 8.741913 29 C 6.288124 9.417432 12.283774 6.072175 7.833915 30 C 6.762371 10.309693 13.468970 7.269221 8.795576 31 C 8.187134 11.699643 14.728090 8.494210 10.032641 32 H 2.769452 2.339242 6.064693 3.302164 4.100264 33 H 3.272996 3.889419 7.435485 2.587782 2.072561 34 H 3.395223 2.302453 6.348841 3.352500 2.058586 35 H 4.378016 4.953637 6.936589 2.522884 5.184639 36 H 4.785771 3.911478 5.444615 3.097262 5.164600 37 H 3.825243 4.606208 7.062937 3.842025 5.932258 38 H 5.199047 4.597064 6.386039 0.976439 2.440789 39 H 6.456633 4.490666 4.496179 2.321715 3.855015 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850909 3.408414 6.088301 4.873189 2.131038 43 H 2.446998 6.809604 11.099116 6.173007 6.681564 44 H 8.000528 6.350296 7.067633 4.610712 3.128576 45 H 4.433103 8.685798 12.660780 7.042573 7.965609 46 H 4.898828 7.437307 10.140936 3.976941 6.031737 47 H 6.776344 10.845249 14.520877 8.507260 9.645859 48 H 7.111679 9.897030 12.404837 6.229632 8.143586 6 7 8 9 10 6 N 0.000000 7 N 5.083134 0.000000 8 N 6.952939 2.253224 0.000000 9 N 7.606587 10.681250 12.678804 0.000000 10 C 3.224168 2.970455 4.485743 10.370029 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572225 2.424718 3.605066 10.414130 1.545752 13 C 4.664690 3.411212 4.380825 11.812128 1.533402 14 C 3.019108 5.375733 7.006758 10.087154 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515477 4.292293 4.646101 12.912485 2.575000 17 C 5.490906 3.698250 4.703214 12.204539 2.546233 18 C 1.376119 5.980595 7.747649 6.861637 4.431533 19 C 6.845331 5.212912 5.189191 14.208944 3.864437 20 C 6.825958 4.722364 5.238303 13.557956 3.841314 21 C 6.045941 2.196891 1.322757 12.266092 3.592384 22 C 2.313537 6.461601 7.933200 7.770891 4.805645 23 C 7.387939 5.367776 5.444552 14.479840 4.329657 24 C 2.451807 6.695904 8.596746 5.392259 5.540075 25 C 6.392526 1.322913 1.352326 11.723770 4.116078 26 C 3.740691 7.870486 9.662128 4.830556 6.826810 27 C 2.826851 6.505931 8.586360 4.832317 5.600748 28 C 4.874536 8.729454 10.589136 3.508878 7.925211 29 C 4.211456 7.516988 9.613734 3.510406 6.892677 30 C 5.067721 8.575634 10.571297 2.591161 7.958745 31 C 6.462399 9.707530 11.709307 1.162439 9.276185 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954644 2.728085 4.164348 9.436910 2.158644 34 H 4.049782 3.300329 3.916926 11.093579 2.193285 35 H 2.785945 5.282414 7.155233 9.300059 2.825146 36 H 4.056501 5.498392 6.956222 11.049924 2.763662 37 H 3.254025 6.380948 7.966989 10.131375 3.498595 38 H 3.777753 1.925353 4.054118 9.700616 1.932045 39 H 5.262237 3.551824 4.948274 11.501523 2.706502 40 H 7.577884 6.046855 5.739965 15.048887 4.727424 41 H 7.568123 5.301550 5.829055 13.968109 4.711478 42 H 6.396373 3.225999 2.151504 12.873557 4.000541 43 H 3.357286 7.318648 8.674083 7.742363 5.824546 44 H 7.097006 2.102349 2.148838 11.886306 4.950528 45 H 4.104014 8.277797 9.912152 5.632104 7.118158 46 H 2.444927 5.767862 7.928297 5.652853 4.819268 47 H 5.841529 9.676554 11.460771 3.490059 8.904351 48 H 4.841163 7.659319 9.815992 3.492966 7.220711 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438502 5.901750 4.274157 2.218382 19 C 4.436438 4.399977 2.450150 4.842505 5.822604 20 C 4.739935 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603648 6.108205 5.427310 22 C 3.911266 4.569726 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935945 5.559443 7.037312 5.324593 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141741 26 C 6.165645 6.695185 8.331531 6.599622 4.727128 27 C 5.214505 5.811712 7.050157 5.366756 4.117581 28 C 7.356295 7.822904 9.434296 7.673184 5.973910 29 C 6.576291 7.078781 8.319422 6.637663 5.502616 30 C 7.537836 7.995408 9.434192 7.694615 6.303147 31 C 8.912042 9.317539 10.733012 9.000068 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576368 34 H 2.760914 1.090029 2.831259 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620473 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082386 2.871509 3.911013 6.383692 5.610264 43 H 4.945876 5.446550 7.187401 5.796310 3.496818 44 H 6.481442 4.456799 5.009819 7.273569 6.979413 45 H 6.352646 6.870020 8.599412 6.907737 4.857676 46 H 4.559831 5.213270 6.203679 4.604382 3.708127 47 H 8.296549 8.725037 10.418676 8.649069 6.871381 48 H 7.039590 7.512569 8.569122 6.966252 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287553 6.816623 4.489373 4.968112 22 C 6.652307 7.287901 1.372822 8.004553 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909682 7.790309 1.469619 9.260199 9.158668 25 C 4.868460 4.321523 7.245381 5.534889 5.046612 26 C 9.121541 9.147843 2.509727 10.486506 10.512990 27 C 8.108491 7.569871 2.479904 9.408993 8.940797 28 C 10.316314 10.141114 3.778347 11.673625 11.519064 29 C 9.428778 8.737532 3.759335 10.712052 10.097858 30 C 10.459651 9.962885 4.270505 11.781722 11.336338 31 C 11.804691 11.180049 5.699206 13.112175 12.543592 32 H 2.737066 3.848250 4.306414 3.965323 4.814160 33 H 4.134940 4.488026 3.615736 5.466169 5.743749 34 H 2.891696 4.127453 4.771048 4.169371 5.121765 35 H 4.557348 3.838208 4.084241 5.576601 4.990204 36 H 3.362631 2.994980 5.340598 4.143311 3.838146 37 H 4.538616 4.624577 4.295115 5.499224 5.569499 38 H 4.017312 2.902305 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659544 4.779515 7.089180 4.344961 5.339372 43 H 7.570610 8.327176 2.219003 8.912166 9.579553 44 H 5.755360 4.870746 7.951391 6.316568 5.500904 45 H 9.244943 9.539865 2.743336 10.612682 10.879389 46 H 7.344937 6.609485 2.665950 8.600241 7.968655 47 H 11.248124 11.171499 4.654609 12.614362 12.548305 48 H 9.768586 8.819923 4.627223 10.996820 10.146690 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034213 8.842611 0.000000 24 C 7.809760 2.537811 9.794824 0.000000 25 C 2.087964 7.656293 5.589224 7.938346 0.000000 26 C 8.860962 3.027166 11.096149 1.402481 9.063288 27 C 7.964195 3.773350 9.752124 1.402074 7.737733 28 C 9.897146 4.409801 12.199401 2.423938 9.886071 29 C 9.100110 4.955238 10.985589 2.424430 8.681739 30 C 10.010111 5.216333 12.154658 2.801100 9.716566 31 C 11.236114 6.621421 13.424526 4.229821 10.792490 32 H 4.930144 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814905 6.126656 4.638942 3.869540 34 H 2.645420 4.587725 5.111642 6.034173 4.133731 35 H 6.388392 4.860808 5.730785 4.884354 6.510185 36 H 6.128441 5.779452 4.318537 6.387747 6.558242 37 H 6.990520 4.636658 5.932659 5.352267 7.578215 38 H 3.678116 5.655562 5.122436 5.609570 3.143103 39 H 4.679331 7.269672 3.373134 7.411562 4.271892 40 H 4.997366 8.505793 2.161842 9.976021 6.280266 41 H 5.756660 9.426395 2.144062 9.831603 5.516550 42 H 1.081222 6.931539 5.128254 8.198128 3.147717 43 H 7.601014 1.080641 9.813832 2.947279 8.460988 44 H 3.133524 8.476917 6.176837 8.503690 1.081383 45 H 9.019550 2.730977 11.340582 2.164020 9.448762 46 H 7.351742 4.035936 8.845525 2.145650 7.018386 47 H 10.754779 5.070999 13.190500 3.407457 10.803987 48 H 9.421940 5.897057 11.138249 3.408125 8.776259 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387777 33 H 5.721144 4.944174 6.821099 6.181744 7.024306 34 H 7.062263 6.492033 8.281283 7.799335 8.611925 35 H 6.220034 4.672114 7.159055 5.857755 7.008485 36 H 7.680651 6.352832 8.737936 7.591634 8.703936 37 H 6.509310 5.543323 7.605430 6.793205 7.734003 38 H 6.934327 5.261387 7.787772 6.336963 7.532045 39 H 8.798643 7.011781 9.683944 8.086948 9.371947 40 H 11.143495 10.233283 12.379582 11.563769 12.577493 41 H 11.211144 9.483309 12.144322 10.562407 11.853844 42 H 9.180959 8.513952 10.297792 9.706016 10.541610 43 H 2.920386 4.319167 4.255578 5.319334 5.297538 44 H 9.627782 8.152936 10.338842 8.975346 10.043370 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341309 3.261744 0.000000 34 H 9.973360 2.603377 1.780094 0.000000 35 H 8.249926 3.058834 4.249790 4.735872 0.000000 36 H 9.982310 2.499366 4.712257 4.526215 1.776515 37 H 9.042512 2.476770 4.853558 4.871831 1.774490 38 H 8.699060 4.031752 2.587880 3.459652 3.476231 39 H 10.520372 4.305858 4.524070 4.585745 3.527390 40 H 13.934698 4.492635 6.144181 4.649092 6.449380 41 H 12.998068 5.792899 6.597535 6.122849 5.550078 42 H 11.814040 4.889321 3.590347 2.545345 6.820986 43 H 6.631973 5.145994 4.654055 5.368062 5.917948 44 H 11.022264 6.955345 4.763076 5.185874 7.106256 45 H 4.580463 6.837740 5.915717 7.074729 6.688134 46 H 4.597401 5.567255 4.465440 5.991502 3.809963 47 H 2.673269 8.950975 7.705408 9.117836 8.180189 48 H 2.674341 8.044104 6.678948 8.328858 6.072695 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143793 4.689566 2.417420 0.000000 40 H 4.950465 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392286 7.163625 4.507817 5.346327 4.632112 43 H 6.816166 5.599040 6.648984 8.330260 9.345327 44 H 7.241570 8.324757 3.667312 4.655990 7.096519 45 H 7.994185 6.725708 7.455427 9.302791 11.180642 46 H 5.517990 4.926195 4.358790 5.995190 9.476971 47 H 9.725445 8.521574 8.815306 10.740901 13.282384 48 H 7.835178 7.203331 6.429908 8.063313 11.906433 41 42 43 44 45 41 H 0.000000 42 H 6.217332 0.000000 43 H 10.471577 7.594981 0.000000 44 H 5.780937 4.164694 9.283713 0.000000 45 H 11.649248 9.216808 2.258566 10.095865 0.000000 46 H 8.464602 7.965469 4.788843 7.408600 4.295500 47 H 13.195292 11.108159 4.705749 11.263799 2.454264 48 H 10.506710 10.117277 6.341163 8.950897 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321140714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 365 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3508 811. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000516 -0.000002314 -0.000001592 2 9 0.000000339 -0.000001749 -0.000000310 3 9 -0.000000176 0.000000986 0.000000247 4 8 -0.000000214 0.000001077 0.000000474 5 7 0.000000074 -0.000000785 0.000002269 6 7 0.000000036 -0.000000187 -0.000001119 7 7 -0.000000181 0.000000286 0.000002828 8 7 -0.000000013 -0.000000841 0.000004023 9 7 -0.000000325 0.000001854 -0.000000479 10 6 -0.000000006 0.000000046 0.000000141 11 6 0.000000134 -0.000000306 -0.000001206 12 6 0.000000144 -0.000001033 0.000001044 13 6 -0.000000022 0.000000291 0.000000194 14 6 -0.000000052 0.000000809 -0.000002063 15 6 0.000000190 -0.000000775 -0.000001266 16 6 0.000000111 -0.000000611 -0.000000051 17 6 -0.000000309 0.000001443 0.000000377 18 6 0.000000268 -0.000000859 -0.000001190 19 6 0.000000033 -0.000000405 -0.000000079 20 6 -0.000000327 0.000001693 0.000000461 21 6 0.000000053 -0.000001312 0.000002980 22 6 0.000000419 -0.000002072 -0.000001511 23 6 -0.000000155 0.000000756 0.000000244 24 6 0.000000095 -0.000000307 -0.000001087 25 6 -0.000000229 0.000000175 0.000003951 26 6 0.000000241 -0.000000935 -0.000001303 27 6 -0.000000126 0.000000911 -0.000000721 28 6 0.000000123 -0.000000379 -0.000001183 29 6 -0.000000220 0.000001472 -0.000000540 30 6 -0.000000106 0.000000826 -0.000000773 31 6 -0.000000238 0.000001392 -0.000000605 32 1 0.000000248 -0.000001017 -0.000001486 33 1 0.000000150 -0.000001085 0.000001068 34 1 0.000000298 -0.000001851 0.000000761 35 1 -0.000000195 0.000001510 -0.000001804 36 1 -0.000000118 0.000001144 -0.000002052 37 1 0.000000047 0.000000520 -0.000003015 38 1 -0.000000277 0.000001148 0.000001365 39 1 -0.000000417 0.000002154 0.000000601 40 1 0.000000226 -0.000001127 -0.000000225 41 1 -0.000000499 0.000002593 0.000000665 42 1 0.000000287 -0.000002254 0.000002729 43 1 0.000000587 -0.000002794 -0.000001649 44 1 -0.000000374 0.000000877 0.000004606 45 1 0.000000414 -0.000001878 -0.000001608 46 1 -0.000000238 0.000001404 -0.000000536 47 1 0.000000219 -0.000000895 -0.000001326 48 1 -0.000000433 0.000002406 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004606 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000010 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= -2.73D-12 DEPred=-1.71D-11 R= 1.59D-01 Trust test= 1.59D-01 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-6.56572826D-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= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 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-0.00000 -0.00287 D121 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.933994D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709278 2.571365 2 9 0 -3.564333 -1.101374 1.742726 3 9 0 -7.000658 -1.092416 -1.427736 4 8 0 -0.861640 0.273324 -1.259791 5 7 0 -2.120091 2.033936 0.719857 6 7 0 1.546553 -1.026235 0.237136 7 7 0 -1.816550 2.732713 -0.393802 8 7 0 -3.499010 3.732987 0.722353 9 7 0 8.638066 0.955713 -1.671393 10 6 0 -1.551097 -0.214867 -0.139027 11 6 0 -0.886725 -1.567969 0.262914 12 6 0 -1.421550 0.801591 1.018289 13 6 0 -3.028170 -0.455075 -0.473507 14 6 0 -0.802805 -2.519058 -0.932058 15 6 0 0.476092 -1.389261 0.874512 16 6 0 -3.962145 -0.883083 0.470043 17 6 0 -3.505827 -0.255423 -1.770190 18 6 0 2.646858 -0.972235 1.061828 19 6 0 -5.298109 -1.104221 0.181646 20 6 0 -4.838135 -0.464456 -2.111027 21 6 0 -3.125333 2.640827 1.368293 22 6 0 2.399014 -1.310572 2.369017 23 6 0 -5.713733 -0.885734 -1.123064 24 6 0 3.941204 -0.567678 0.495453 25 6 0 -2.673252 3.739745 -0.348564 26 6 0 5.121320 -0.598926 1.252621 27 6 0 4.005404 -0.136989 -0.837287 28 6 0 6.329458 -0.207896 0.701067 29 6 0 5.208885 0.255681 -1.400048 30 6 0 6.380258 0.223343 -0.632137 31 6 0 7.625026 0.627069 -1.205554 32 1 0 -1.531943 -2.012257 1.027370 33 1 0 -0.362453 1.029543 1.164165 34 1 0 -1.834801 0.404888 1.945659 35 1 0 -0.143715 -2.105464 -1.696709 36 1 0 -1.792613 -2.678752 -1.367347 37 1 0 -0.405891 -3.486466 -0.613699 38 1 0 -1.052404 1.228920 -1.322065 39 1 0 -2.797167 0.066026 -2.525145 40 1 0 -5.986652 -1.434897 0.949976 41 1 0 -5.197085 -0.306520 -3.121711 42 1 0 -3.540217 2.262365 2.292239 43 1 0 3.081813 -1.342842 3.205992 44 1 0 -2.693188 4.502175 -1.115175 45 1 0 5.103100 -0.938046 2.283135 46 1 0 3.093002 -0.114384 -1.422591 47 1 0 7.237091 -0.236676 1.294410 48 1 0 5.248621 0.589020 -2.431666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603976 4.267253 6.291342 0.000000 5 N 5.065635 3.600314 6.181114 2.932995 0.000000 6 N 2.560129 5.328564 8.708099 3.119140 4.800202 7 N 5.924182 4.724374 6.524998 2.776758 1.349319 8 N 7.146101 4.941303 6.337897 4.780573 2.188195 9 N 9.347200 12.836913 15.774152 9.533073 11.073328 10 C 3.855037 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663285 2.955943 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905840 14 C 3.915610 4.097600 6.379215 2.812164 5.019345 15 C 1.747907 4.142669 7.828809 3.018106 4.299112 16 C 5.222583 1.351158 3.588586 3.733996 3.458984 17 C 6.249031 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249735 9.964282 4.387583 5.646044 19 C 6.528530 2.333015 2.342845 4.863911 4.498611 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946994 3.786422 6.064076 4.199548 1.341379 22 C 1.711330 5.999792 10.139859 5.129214 5.858990 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627162 11.121976 5.182227 6.599853 25 C 7.065184 5.348266 6.575776 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547431 7.723590 27 C 4.970653 8.055272 11.063221 4.902548 6.682761 28 C 6.075740 9.988516 13.527977 7.469165 8.741913 29 C 6.288124 9.417429 12.283773 6.072171 7.833906 30 C 6.762371 10.309692 13.468969 7.269219 8.795571 31 C 8.187134 11.699641 14.728089 8.494208 10.032636 32 H 2.769452 2.339242 6.064693 3.302164 4.100264 33 H 3.272998 3.889419 7.435485 2.587783 2.072561 34 H 3.395225 2.302452 6.348841 3.352500 2.058586 35 H 4.378015 4.953638 6.936590 2.522884 5.184639 36 H 4.785771 3.911478 5.444615 3.097262 5.164600 37 H 3.825241 4.606208 7.062937 3.842025 5.932258 38 H 5.199049 4.597064 6.386038 0.976439 2.440789 39 H 6.456634 4.490666 4.496179 2.321715 3.855015 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450071 42 H 5.850911 3.408414 6.088302 4.873189 2.131038 43 H 2.446998 6.809604 11.099116 6.173008 6.681565 44 H 8.000530 6.350295 7.067634 4.610712 3.128576 45 H 4.433103 8.685800 12.660780 7.042575 7.965614 46 H 4.898828 7.437303 10.140934 3.976935 6.031725 47 H 6.776344 10.845250 14.520877 8.507261 9.645862 48 H 7.111679 9.897026 12.404835 6.229627 8.143574 6 7 8 9 10 6 N 0.000000 7 N 5.083132 0.000000 8 N 6.952937 2.253224 0.000000 9 N 7.606587 10.681244 12.678796 0.000000 10 C 3.224167 2.970455 4.485743 10.370027 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572223 2.424718 3.605066 10.414126 1.545752 13 C 4.664689 3.411212 4.380826 11.812126 1.533402 14 C 3.019109 5.375733 7.006759 10.087155 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515477 4.292293 4.646101 12.912483 2.575000 17 C 5.490906 3.698250 4.703215 12.204537 2.546233 18 C 1.376119 5.980594 7.747648 6.861637 4.431533 19 C 6.845331 5.212912 5.189191 14.208943 3.864438 20 C 6.825958 4.722365 5.238304 13.557955 3.841315 21 C 6.045939 2.196891 1.322757 12.266086 3.592384 22 C 2.313537 6.461602 7.933201 7.770890 4.805645 23 C 7.387938 5.367776 5.444552 14.479838 4.329657 24 C 2.451807 6.695901 8.596743 5.392259 5.540074 25 C 6.392524 1.322913 1.352325 11.723763 4.116078 26 C 3.740691 7.870488 9.662130 4.830555 6.826811 27 C 2.826852 6.505922 8.586350 4.832317 5.600744 28 C 4.874535 8.729455 10.589136 3.508878 7.925211 29 C 4.211456 7.516979 9.613724 3.510406 6.892674 30 C 5.067721 8.575629 10.571291 2.591161 7.958743 31 C 6.462399 9.707525 11.709300 1.162439 9.276183 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954642 2.728085 4.164348 9.436905 2.158644 34 H 4.049780 3.300329 3.916926 11.093576 2.193285 35 H 2.785946 5.282414 7.155233 9.300060 2.825146 36 H 4.056502 5.498392 6.956222 11.049925 2.763662 37 H 3.254027 6.380948 7.966989 10.131378 3.498595 38 H 3.777751 1.925353 4.054118 9.700612 1.932044 39 H 5.262236 3.551824 4.948275 11.501521 2.706502 40 H 7.577883 6.046855 5.739966 15.048886 4.727424 41 H 7.568123 5.301550 5.829056 13.968108 4.711478 42 H 6.396371 3.225999 2.151504 12.873550 4.000542 43 H 3.357286 7.318649 8.674084 7.742363 5.824546 44 H 7.097004 2.102349 2.148838 11.886298 4.950528 45 H 4.104013 8.277803 9.912159 5.632104 7.118160 46 H 2.444927 5.767848 7.928283 5.652853 4.819263 47 H 5.841529 9.676557 11.460774 3.490059 8.904351 48 H 4.841164 7.659305 9.815977 3.492966 7.220706 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485283 17 C 3.565947 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438501 5.901750 4.274157 2.218382 19 C 4.436438 4.399977 2.450150 4.842505 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165203 21 C 4.893588 2.531437 3.603648 6.108205 5.427310 22 C 3.911266 4.569727 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935945 5.559441 7.037311 5.324594 3.581296 25 C 5.633597 3.473874 4.211662 6.558327 6.141741 26 C 6.165645 6.695186 8.331531 6.599621 4.727128 27 C 5.214505 5.811706 7.050154 5.366759 4.117582 28 C 7.356295 7.822904 9.434296 7.673184 5.973910 29 C 6.576291 7.078774 8.319419 6.637666 5.502616 30 C 7.537836 7.995404 9.434191 7.694617 6.303147 31 C 8.912042 9.317535 10.733010 9.000070 7.713592 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576368 34 H 2.760914 1.090029 2.831259 4.230335 3.115534 35 H 2.163581 4.177923 3.541199 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620473 6.463346 41 H 5.623712 5.711582 3.426258 5.385127 7.023323 42 H 5.082386 2.871509 3.911013 6.383692 5.610264 43 H 4.945876 5.446551 7.187402 5.796309 3.496818 44 H 6.481442 4.456799 5.009819 7.273569 6.979413 45 H 6.352646 6.870024 8.599413 6.907734 4.857676 46 H 4.559831 5.213260 6.203675 4.604389 3.708127 47 H 8.296548 8.725039 10.418677 8.649067 6.871381 48 H 7.039591 7.512560 8.569119 6.966257 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287554 6.816622 4.489373 4.968113 22 C 6.652307 7.287902 1.372822 8.004553 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909681 7.790309 1.469619 9.260198 9.158668 25 C 4.868460 4.321524 7.245380 5.534890 5.046613 26 C 9.121541 9.147844 2.509727 10.486507 10.512990 27 C 8.108489 7.569869 2.479904 9.408991 8.940795 28 C 10.316314 10.141114 3.778347 11.673625 11.519064 29 C 9.428776 8.737530 3.759335 10.712050 10.097856 30 C 10.459650 9.962884 4.270504 11.781721 11.336337 31 C 11.804690 11.180048 5.699206 13.112174 12.543591 32 H 2.737066 3.848249 4.306414 3.965323 4.814159 33 H 4.134940 4.488026 3.615735 5.466169 5.743749 34 H 2.891695 4.127453 4.771047 4.169371 5.121765 35 H 4.557349 3.838208 4.084241 5.576601 4.990205 36 H 3.362632 2.994980 5.340598 4.143311 3.838146 37 H 4.538616 4.624577 4.295116 5.499224 5.569499 38 H 4.017312 2.902305 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659545 4.779516 7.089178 4.344961 5.339373 43 H 7.570610 8.327176 2.219003 8.912166 9.579553 44 H 5.755360 4.870746 7.951390 6.316568 5.500904 45 H 9.244944 9.539866 2.743335 10.612683 10.879389 46 H 7.344934 6.609482 2.665950 8.600238 7.968653 47 H 11.248125 11.171500 4.654609 12.614362 12.548306 48 H 9.768583 8.819920 4.627223 10.996817 10.146687 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034214 8.842611 0.000000 24 C 7.809757 2.537811 9.794824 0.000000 25 C 2.087964 7.656294 5.589225 7.938343 0.000000 26 C 8.860964 3.027166 11.096149 1.402481 9.063290 27 C 7.964186 3.773350 9.752123 1.402074 7.737723 28 C 9.897146 4.409801 12.199401 2.423938 9.886071 29 C 9.100101 4.955238 10.985588 2.424430 8.681729 30 C 10.010106 5.216333 12.154657 2.801100 9.716561 31 C 11.236108 6.621421 13.424524 4.229821 10.792484 32 H 4.930144 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814905 6.126656 4.638939 3.869540 34 H 2.645420 4.587725 5.111642 6.034171 4.133730 35 H 6.388392 4.860807 5.730786 4.884355 6.510185 36 H 6.128441 5.779452 4.318537 6.387748 6.558242 37 H 6.990520 4.636658 5.932659 5.352268 7.578215 38 H 3.678116 5.655563 5.122436 5.609569 3.143103 39 H 4.679332 7.269672 3.373134 7.411562 4.271893 40 H 4.997366 8.505793 2.161842 9.976020 6.280266 41 H 5.756661 9.426395 2.144062 9.831602 5.516551 42 H 1.081222 6.931539 5.128255 8.198125 3.147717 43 H 7.601015 1.080641 9.813833 2.947278 8.460989 44 H 3.133524 8.476918 6.176838 8.503687 1.081383 45 H 9.019556 2.730977 11.340583 2.164020 9.448769 46 H 7.351728 4.035935 8.845523 2.145650 7.018371 47 H 10.754781 5.070999 13.190501 3.407457 10.803990 48 H 9.421927 5.897056 11.138247 3.408125 8.776244 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514963 8.387777 33 H 5.721145 4.944166 6.821099 6.181736 7.024302 34 H 7.062264 6.492027 8.281283 7.799329 8.611922 35 H 6.220032 4.672117 7.159055 5.857759 7.008487 36 H 7.680650 6.352836 8.737935 7.591637 8.703937 37 H 6.509309 5.543330 7.605429 6.793211 7.734006 38 H 6.934328 5.261382 7.787772 6.336957 7.532042 39 H 8.798643 7.011779 9.683944 8.086946 9.371946 40 H 11.143495 10.233281 12.379582 11.563767 12.577492 41 H 11.211145 9.483308 12.144322 10.562405 11.853844 42 H 9.180960 8.513943 10.297792 9.706007 10.541604 43 H 2.920386 4.319167 4.255578 5.319334 5.297538 44 H 9.627784 8.152926 10.338842 8.975334 10.043364 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341305 3.261744 0.000000 34 H 9.973356 2.603377 1.780094 0.000000 35 H 8.249927 3.058834 4.249790 4.735871 0.000000 36 H 9.982312 2.499366 4.712257 4.526215 1.776515 37 H 9.042515 2.476770 4.853558 4.871830 1.774490 38 H 8.699057 4.031752 2.587880 3.459652 3.476232 39 H 10.520370 4.305858 4.524070 4.585745 3.527390 40 H 13.934697 4.492635 6.144181 4.649092 6.449380 41 H 12.998068 5.792898 6.597535 6.122849 5.550079 42 H 11.814034 4.889321 3.590346 2.545345 6.820987 43 H 6.631973 5.145994 4.654056 5.368063 5.917947 44 H 11.022257 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837739 5.915722 7.074733 6.688131 46 H 4.597401 5.567256 4.465428 5.991493 3.809970 47 H 2.673269 8.950975 7.705410 9.117838 8.180187 48 H 2.674341 8.044105 6.678938 8.328850 6.072701 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811925 0.000000 39 H 3.143792 4.689565 2.417421 0.000000 40 H 4.950466 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392286 7.163626 4.507817 5.346328 4.632112 43 H 6.816166 5.599039 6.648986 8.330261 9.345327 44 H 7.241570 8.324758 3.667312 4.655991 7.096519 45 H 7.994182 6.725703 7.455430 9.302792 11.180643 46 H 5.517995 4.926204 4.358780 5.995187 9.476969 47 H 9.725443 8.521572 8.815307 10.740902 13.282385 48 H 7.835183 7.203339 6.429899 8.063310 11.906431 41 42 43 44 45 41 H 0.000000 42 H 6.217333 0.000000 43 H 10.471578 7.594982 0.000000 44 H 5.780937 4.164694 9.283714 0.000000 45 H 11.649249 9.216814 2.258567 10.095872 0.000000 46 H 8.464601 7.965456 4.788842 7.408584 4.295500 47 H 13.195292 11.108161 4.705750 11.263802 2.454264 48 H 10.506708 10.117265 6.341162 8.950880 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321859823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3369 2953. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000550 -0.000002303 -0.000001666 2 9 0.000000330 -0.000001749 -0.000000344 3 9 -0.000000144 0.000000989 0.000000253 4 8 -0.000000216 0.000001064 0.000000466 5 7 0.000000182 -0.000000909 0.000002273 6 7 -0.000000027 -0.000000205 -0.000001180 7 7 -0.000000172 0.000000370 0.000002767 8 7 0.000000085 -0.000000868 0.000003883 9 7 -0.000000323 0.000001851 -0.000000483 10 6 0.000000054 0.000000034 0.000000134 11 6 0.000000183 -0.000000309 -0.000001187 12 6 0.000000149 -0.000001079 0.000001026 13 6 0.000000018 0.000000311 0.000000220 14 6 -0.000000054 0.000000808 -0.000002045 15 6 0.000000117 -0.000000779 -0.000001203 16 6 0.000000082 -0.000000641 0.000000076 17 6 -0.000000373 0.000001457 0.000000281 18 6 0.000000336 -0.000000874 -0.000001076 19 6 0.000000013 -0.000000404 -0.000000121 20 6 -0.000000344 0.000001687 0.000000481 21 6 -0.000000070 -0.000001165 0.000002981 22 6 0.000000375 -0.000002069 -0.000001494 23 6 -0.000000156 0.000000760 0.000000231 24 6 0.000000069 -0.000000308 -0.000001115 25 6 -0.000000344 0.000000202 0.000004075 26 6 0.000000323 -0.000000907 -0.000001285 27 6 -0.000000091 0.000000923 -0.000000781 28 6 0.000000129 -0.000000334 -0.000001290 29 6 -0.000000121 0.000001453 -0.000000490 30 6 -0.000000083 0.000000826 -0.000000776 31 6 -0.000000354 0.000001355 -0.000000548 32 1 0.000000247 -0.000001017 -0.000001494 33 1 0.000000160 -0.000001072 0.000001065 34 1 0.000000282 -0.000001860 0.000000781 35 1 -0.000000188 0.000001516 -0.000001817 36 1 -0.000000132 0.000001140 -0.000002059 37 1 0.000000047 0.000000523 -0.000003020 38 1 -0.000000288 0.000001159 0.000001379 39 1 -0.000000400 0.000002163 0.000000600 40 1 0.000000236 -0.000001130 -0.000000221 41 1 -0.000000488 0.000002596 0.000000677 42 1 0.000000283 -0.000002286 0.000002767 43 1 0.000000590 -0.000002789 -0.000001654 44 1 -0.000000360 0.000000845 0.000004628 45 1 0.000000401 -0.000001863 -0.000001583 46 1 -0.000000256 0.000001386 -0.000000549 47 1 0.000000187 -0.000000880 -0.000001321 48 1 -0.000000444 0.000002379 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004628 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000039 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.43917177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 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1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91960 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 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0.00000 3.13241 D84 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D86 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13559 D87 3.13901 0.00000 0.00000 0.00001 0.00001 3.13902 D88 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D89 -3.04734 -0.00000 0.00000 -0.00007 -0.00007 -3.04741 D90 0.09483 -0.00000 0.00000 -0.00007 -0.00007 0.09477 D91 0.09875 -0.00000 0.00000 -0.00007 -0.00007 0.09867 D92 -3.04227 -0.00000 0.00000 -0.00007 -0.00007 -3.04234 D93 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01224 D103 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 0.00000 -0.00001 -0.00001 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 0.00001 0.00001 3.13216 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.041965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709248 2.571364 2 9 0 -3.564337 -1.101400 1.742713 3 9 0 -7.000648 -1.092418 -1.427763 4 8 0 -0.861640 0.273357 -1.259771 5 7 0 -2.120115 2.033934 0.719891 6 7 0 1.546561 -1.026231 0.237130 7 7 0 -1.816573 2.732729 -0.393755 8 7 0 -3.499061 3.732963 0.722390 9 7 0 8.638090 0.955640 -1.671420 10 6 0 -1.551099 -0.214854 -0.139017 11 6 0 -0.886718 -1.567957 0.262906 12 6 0 -1.421565 0.801591 1.018311 13 6 0 -3.028169 -0.455067 -0.473508 14 6 0 -0.802792 -2.519030 -0.932078 15 6 0 0.476098 -1.389247 0.874507 16 6 0 -3.962144 -0.883094 0.470032 17 6 0 -3.505821 -0.255398 -1.770190 18 6 0 2.646864 -0.972223 1.061825 19 6 0 -5.298107 -1.104236 0.181626 20 6 0 -4.838126 -0.464435 -2.111036 21 6 0 -3.125376 2.640801 1.368321 22 6 0 2.399014 -1.310545 2.369017 23 6 0 -5.713726 -0.885733 -1.123083 24 6 0 3.941214 -0.567680 0.495448 25 6 0 -2.673291 3.739748 -0.348516 26 6 0 5.121315 -0.598845 1.252643 27 6 0 4.005432 -0.137089 -0.837324 28 6 0 6.329456 -0.207834 0.701083 29 6 0 5.208918 0.255562 -1.400090 30 6 0 6.380276 0.223305 -0.632153 31 6 0 7.625047 0.627012 -1.205575 32 1 0 -1.531933 -2.012260 1.027356 33 1 0 -0.362470 1.029552 1.164193 34 1 0 -1.834815 0.404875 1.945676 35 1 0 -0.143710 -2.105418 -1.696726 36 1 0 -1.792600 -2.678729 -1.367366 37 1 0 -0.405866 -3.486437 -0.613734 38 1 0 -1.052410 1.228953 -1.322034 39 1 0 -2.797161 0.066066 -2.525137 40 1 0 -5.986650 -1.434928 0.949948 41 1 0 -5.197073 -0.306486 -3.121718 42 1 0 -3.540265 2.262321 2.292258 43 1 0 3.081812 -1.342812 3.205994 44 1 0 -2.693229 4.502188 -1.115117 45 1 0 5.103081 -0.937880 2.283184 46 1 0 3.093042 -0.114545 -1.422648 47 1 0 7.237077 -0.236549 1.294448 48 1 0 5.248667 0.588825 -2.431732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740794 4.675494 0.000000 4 O 4.603960 4.267252 6.291342 0.000000 5 N 5.065612 3.600314 6.181108 2.932994 0.000000 6 N 2.560129 5.328575 8.708102 3.119147 4.800227 7 N 5.924157 4.724376 6.524996 2.776759 1.349319 8 N 7.146080 4.941294 6.337868 4.780567 2.188195 9 N 9.347202 12.836936 15.774157 9.533091 11.073394 10 C 3.855024 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094697 6.361182 2.389480 3.834543 12 C 3.663263 2.955944 6.379399 2.404622 1.447652 13 C 5.009696 2.369991 4.134902 2.417159 2.905836 14 C 3.915622 4.097598 6.379211 2.812165 5.019344 15 C 1.747908 4.142674 7.828811 3.018102 4.299115 16 C 5.222580 1.351158 3.588586 3.733996 3.458981 17 C 6.249025 3.613812 3.609941 2.744413 3.655369 18 C 2.535927 6.249745 9.964285 4.387583 5.646059 19 C 6.528530 2.333015 2.342845 4.863910 4.498607 20 C 7.393880 4.108485 2.353237 4.132969 4.652266 21 C 5.946973 3.786413 6.064054 4.199543 1.341379 22 C 1.711330 5.999796 10.139860 5.129202 5.858983 23 C 7.487970 3.588757 1.338551 4.990482 4.983477 24 C 3.976784 7.627176 11.121980 5.182233 6.599885 25 C 7.065160 5.348263 6.575761 4.016009 2.087414 26 C 4.701655 8.713970 12.424579 6.547420 7.723578 27 C 4.970655 8.055302 11.063231 4.902583 6.682858 28 C 6.075741 9.988523 13.527977 7.469161 8.741918 29 C 6.288126 9.417460 12.283783 6.072206 7.834006 30 C 6.762372 10.309712 13.468974 7.269234 8.795627 31 C 8.187136 11.699663 14.728094 8.494225 10.032698 32 H 2.769454 2.339245 6.064699 3.302164 4.100265 33 H 3.272973 3.889421 7.435483 2.587780 2.072560 34 H 3.395204 2.302456 6.348843 3.352500 2.058586 35 H 4.378028 4.953634 6.936578 2.522881 5.184636 36 H 4.785780 3.911471 5.444611 3.097269 5.164600 37 H 3.825263 4.606211 7.062940 3.842024 5.932259 38 H 5.199029 4.597064 6.386038 0.976439 2.440788 39 H 6.456626 4.490667 4.496179 2.321715 3.855010 40 H 6.931663 2.570470 2.607493 5.836679 5.199617 41 H 8.349396 5.192342 2.596162 4.753845 5.450063 42 H 5.850894 3.408401 6.088275 4.873184 2.131038 43 H 2.446997 6.809608 11.099117 6.172996 6.681554 44 H 8.000507 6.350293 7.067618 4.610710 3.128576 45 H 4.433104 8.685792 12.660777 7.042551 7.965559 46 H 4.898830 7.437344 10.140949 3.976997 6.031869 47 H 6.776344 10.845250 14.520873 8.507248 9.645841 48 H 7.111681 9.897065 12.404848 6.229677 8.143711 6 7 8 9 10 6 N 0.000000 7 N 5.083155 0.000000 8 N 6.952964 2.253224 0.000000 9 N 7.606586 10.681312 12.678891 0.000000 10 C 3.224177 2.970457 4.485737 10.370047 0.000000 11 C 2.492986 4.448791 5.927497 10.041520 1.560074 12 C 3.572247 2.424719 3.605067 10.414174 1.545752 13 C 4.664696 3.411212 4.380811 11.812141 1.533402 14 C 3.019099 5.375734 7.006750 10.087131 2.549144 15 C 1.297660 4.884211 6.485527 8.865571 2.552637 16 C 5.515484 4.292293 4.646085 12.912500 2.575000 17 C 5.490909 3.698248 4.703193 12.204545 2.546233 18 C 1.376120 5.980606 7.747670 6.861638 4.431537 19 C 6.845337 5.212911 5.189170 14.208956 3.864437 20 C 6.825960 4.722361 5.238277 13.557960 3.841314 21 C 6.045966 2.196891 1.322757 12.266169 3.592378 22 C 2.313537 6.461590 7.933199 7.770893 4.805639 23 C 7.387942 5.367773 5.444526 14.479846 4.329656 24 C 2.451807 6.695930 8.596785 5.392259 5.540084 25 C 6.392549 1.322913 1.352325 11.723850 4.116076 26 C 3.740694 7.870470 9.662122 4.830556 6.826806 27 C 2.826849 6.506024 8.586468 4.832317 5.600779 28 C 4.874537 8.729454 10.589150 3.508879 7.925211 29 C 4.211453 7.517086 9.613851 3.510406 6.892708 30 C 5.067721 8.575685 10.571367 2.591160 7.958761 31 C 6.462399 9.707588 11.709388 1.162439 9.276203 32 H 3.327737 4.961401 6.080311 10.932574 2.142770 33 H 2.954672 2.728082 4.164352 9.436961 2.158644 34 H 4.049802 3.300330 3.916926 11.093622 2.193286 35 H 2.785940 5.282412 7.155222 9.300038 2.825143 36 H 4.056495 5.498397 6.956211 11.049904 2.763664 37 H 3.254005 6.380949 7.966983 10.131331 3.498595 38 H 3.777764 1.925354 4.054114 9.700647 1.932045 39 H 5.262238 3.551821 4.948255 11.501527 2.706502 40 H 7.577889 6.046855 5.739945 15.048900 4.727424 41 H 7.568123 5.301546 5.829027 13.968108 4.711478 42 H 6.396399 3.225999 2.151505 12.873635 4.000535 43 H 3.357286 7.318634 8.674080 7.742368 5.824539 44 H 7.097028 2.102349 2.148838 11.886389 4.950527 45 H 4.104020 8.277740 9.912099 5.632104 7.118142 46 H 2.444921 5.768007 7.928451 5.652852 4.819317 47 H 5.841532 9.676529 11.460756 3.490060 8.904344 48 H 4.841159 7.659458 9.816153 3.492966 7.220753 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523221 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901994 3.869072 2.485099 0.000000 16 C 3.157560 3.097308 1.394914 3.824095 4.485285 17 C 3.565948 3.638281 1.396211 3.623923 4.912811 18 C 3.671426 4.438515 5.901753 4.274154 2.218383 19 C 4.436439 4.399977 2.450151 4.842502 5.822607 20 C 4.739935 4.802971 2.440806 4.679233 6.165202 21 C 4.893585 2.531437 3.603634 6.108198 5.427315 22 C 3.911266 4.569720 6.185960 4.754916 2.436670 23 C 5.068175 5.084809 2.796361 5.178939 6.523634 24 C 4.935945 5.559467 7.037318 5.324584 3.581297 25 C 5.633596 3.473874 4.211654 6.558323 6.141744 26 C 6.165648 6.695177 8.331528 6.599633 4.727130 27 C 5.214501 5.811780 7.050178 5.366716 4.117580 28 C 7.356297 7.822908 9.434296 7.673188 5.973911 29 C 6.576287 7.078849 8.319444 6.637624 5.502615 30 C 7.537835 7.995446 9.434203 7.694597 6.303147 31 C 8.912040 9.317581 10.733025 9.000047 7.713592 32 H 1.094573 2.816029 2.629860 2.151242 2.108007 33 H 2.798966 1.093128 3.462962 4.144957 2.576373 34 H 2.760918 1.090029 2.831261 4.230337 3.115540 35 H 2.163581 4.177923 3.541190 1.090941 2.740128 36 H 2.170765 4.235770 2.696346 1.093023 3.440312 37 H 2.163395 4.699191 4.010653 1.093056 2.718626 38 H 3.219036 2.407515 2.731216 3.776473 3.743808 39 H 3.754065 3.871600 2.129349 3.632914 4.938597 40 H 5.147720 5.083964 3.426217 5.620469 6.463349 41 H 5.623713 5.711580 3.426257 5.385125 7.023322 42 H 5.082382 2.871509 3.910997 6.383683 5.610270 43 H 4.945875 5.446542 7.187398 5.796316 3.496817 44 H 6.481442 4.456800 5.009812 7.273565 6.979415 45 H 6.352654 6.869983 8.599400 6.907770 4.857682 46 H 4.559823 5.213373 6.203712 4.604317 3.708123 47 H 8.296552 8.725025 10.418670 8.649083 6.871383 48 H 7.039584 7.512660 8.569152 6.966196 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636049 6.810997 0.000000 19 C 1.384513 2.782517 7.994669 0.000000 20 C 2.757631 1.391010 8.145549 2.424299 0.000000 21 C 3.731614 4.287536 6.816643 4.489355 4.968091 22 C 6.652308 7.287897 1.372822 8.004555 8.553536 23 C 2.367712 2.385564 8.641803 1.386632 1.385719 24 C 7.909690 7.790312 1.469619 9.260206 9.158669 25 C 4.868452 4.321511 7.245397 5.534879 5.046597 26 C 9.121541 9.147838 2.509727 10.486507 10.512986 27 C 8.108513 7.569885 2.479904 9.409010 8.940807 28 C 10.316317 10.141111 3.778348 11.673628 11.519061 29 C 9.428800 8.737547 3.759335 10.712070 10.097868 30 C 10.459665 9.962891 4.270505 11.781732 11.336341 31 C 11.804706 11.180056 5.699207 13.112187 12.543596 32 H 2.737071 3.848254 4.306414 3.965329 4.814165 33 H 4.134940 4.488024 3.615753 5.466169 5.743746 34 H 2.891698 4.127454 4.771062 4.169373 5.121766 35 H 4.557342 3.838198 4.084243 5.576592 4.990193 36 H 3.362626 2.994983 5.340596 4.143305 3.838147 37 H 4.538619 4.624578 4.295105 5.499227 5.569501 38 H 4.017312 2.902303 4.920629 5.072544 4.221579 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865871 8.646627 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659525 4.779496 7.089203 4.344937 5.339348 43 H 7.570611 8.327171 2.219003 8.912168 9.579549 44 H 5.755354 4.870734 7.951405 6.316559 5.500889 45 H 9.244936 9.539854 2.743337 10.612678 10.879381 46 H 7.344968 6.609509 2.665950 8.600265 7.968672 47 H 11.248122 11.171491 4.654609 12.614360 12.548298 48 H 9.768615 8.819944 4.627223 10.996842 10.146704 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034192 8.842611 0.000000 24 C 7.809798 2.537812 9.794828 0.000000 25 C 2.087964 7.656286 5.589210 7.938380 0.000000 26 C 8.860959 3.027165 11.096147 1.402481 9.063276 27 C 7.964293 3.773353 9.752136 1.402074 7.737838 28 C 9.897160 4.409801 12.199400 2.423938 9.886077 29 C 9.100215 4.955241 10.985601 2.424430 8.681852 30 C 10.010175 5.216336 12.154664 2.801101 9.716629 31 C 11.236186 6.621423 13.424532 4.229822 10.792564 32 H 4.930141 4.212458 4.835374 5.685514 6.023397 33 H 3.204909 3.814898 6.126654 4.638972 3.869540 34 H 2.645421 4.587722 5.111643 6.034197 4.133731 35 H 6.388383 4.860816 5.730775 4.884349 6.510178 36 H 6.128431 5.779456 4.318534 6.387740 6.558240 37 H 6.990516 4.636665 5.932662 5.352245 7.578212 38 H 3.678112 5.655549 5.122435 5.609582 3.143100 39 H 4.679317 7.269665 3.373134 7.411562 4.271880 40 H 4.997348 8.505797 2.161842 9.976029 6.280257 41 H 5.756638 9.426391 2.144062 9.831602 5.516533 42 H 1.081222 6.931543 5.128229 8.198167 3.147717 43 H 7.601012 1.080640 9.813832 2.947280 8.460979 44 H 3.133524 8.476909 6.176824 8.503723 1.081383 45 H 9.019503 2.730975 11.340577 2.164021 9.448704 46 H 7.351881 4.035940 8.845543 2.145650 7.018541 47 H 10.754767 5.070998 13.190496 3.407457 10.803964 48 H 9.422081 5.897060 11.138265 3.408126 8.776419 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136424 8.072412 7.514957 8.387775 33 H 5.721136 4.944258 6.821105 6.181825 7.024351 34 H 7.062258 6.492095 8.281289 7.799398 8.611962 35 H 6.220050 4.672073 7.159064 5.857716 7.008470 36 H 7.680663 6.352799 8.737940 7.591600 8.703921 37 H 6.509322 5.543255 7.605428 6.793137 7.733967 38 H 6.934312 5.261443 7.787767 6.337019 7.532071 39 H 8.798635 7.011794 9.683938 8.086960 9.371950 40 H 11.143497 10.233300 12.379586 11.563787 12.577505 41 H 11.211139 9.483314 12.144316 10.562412 11.853844 42 H 9.180960 8.514047 10.297810 9.706117 10.541674 43 H 2.920384 4.319173 4.255578 5.319341 5.297543 44 H 9.627768 8.153043 10.338846 8.975464 10.043435 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146964 3.872708 1.084749 3.408245 2.158093 48 H 3.873163 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341358 3.261746 0.000000 34 H 9.973400 2.603380 1.780095 0.000000 35 H 8.249908 3.058834 4.249794 4.735874 0.000000 36 H 9.982293 2.499364 4.712261 4.526216 1.776515 37 H 9.042472 2.476772 4.853562 4.871835 1.774489 38 H 8.699090 4.031753 2.587876 3.459651 3.476228 39 H 10.520376 4.305862 4.524067 4.585746 3.527380 40 H 13.934710 4.492639 6.144181 4.649094 6.449371 41 H 12.998068 5.792904 6.597531 6.122850 5.550067 42 H 11.814112 4.889316 3.590353 2.545346 6.820977 43 H 6.631978 5.145994 4.654045 5.368056 5.917957 44 H 11.022340 6.955345 4.763076 5.185875 7.106249 45 H 4.580462 6.837748 5.915672 7.074695 6.688172 46 H 4.597401 5.567246 4.465564 5.991592 3.809889 47 H 2.673270 8.950978 7.705393 9.117826 8.180208 48 H 2.674341 8.044095 6.679055 8.328941 6.072636 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977425 4.811924 0.000000 39 H 3.143799 4.689566 2.417419 0.000000 40 H 4.950458 6.148084 6.050197 4.949954 0.000000 41 H 4.505077 6.273575 4.772281 2.500856 4.298288 42 H 6.392273 7.163621 4.507813 5.346311 4.632089 43 H 6.816170 5.599048 6.648970 8.330253 9.345331 44 H 7.241569 8.324754 3.667311 4.655978 7.096510 45 H 7.994216 6.725754 7.455390 9.302778 11.180639 46 H 5.517934 4.926089 4.358886 5.995214 9.476994 47 H 9.725460 8.521590 8.815286 10.740890 13.282384 48 H 7.835128 7.203237 6.429990 8.063334 11.906456 41 42 43 44 45 41 H 0.000000 42 H 6.217308 0.000000 43 H 10.471573 7.594985 0.000000 44 H 5.780919 4.164694 9.283702 0.000000 45 H 11.649240 9.216767 2.258557 10.095803 0.000000 46 H 8.464614 7.965599 4.788850 7.408760 4.295501 47 H 13.195283 11.108153 4.705747 11.263774 2.454262 48 H 10.506719 10.117411 6.341170 8.951067 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758250 0.0625999 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7316397792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2795 2612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000346 -0.000002206 -0.000001466 2 9 0.000000386 -0.000001728 -0.000000355 3 9 -0.000000173 0.000000987 0.000000290 4 8 -0.000000155 0.000001048 0.000000457 5 7 -0.000000321 -0.000000463 0.000002278 6 7 0.000000424 0.000000121 -0.000001153 7 7 0.000000006 0.000000007 0.000002734 8 7 -0.000000199 -0.000000775 0.000004443 9 7 -0.000000083 0.000001935 -0.000000546 10 6 -0.000000043 0.000000131 0.000000002 11 6 -0.000000075 -0.000000266 -0.000001117 12 6 0.000000172 -0.000000785 0.000001168 13 6 -0.000000262 0.000000221 0.000000069 14 6 -0.000000022 0.000000681 -0.000002170 15 6 0.000000320 -0.000001041 -0.000001192 16 6 0.000000019 -0.000000625 -0.000000315 17 6 -0.000000177 0.000001388 0.000000676 18 6 -0.000000105 -0.000000900 -0.000001537 19 6 0.000000409 -0.000000381 0.000000229 20 6 -0.000000292 0.000001698 0.000000492 21 6 0.000000273 -0.000001664 0.000003069 22 6 0.000000610 -0.000002125 -0.000001494 23 6 -0.000000300 0.000000762 0.000000011 24 6 0.000000176 -0.000000230 -0.000001039 25 6 -0.000000087 0.000000084 0.000003830 26 6 0.000000118 -0.000001043 -0.000001234 27 6 -0.000000218 0.000000921 -0.000000687 28 6 0.000000225 -0.000000426 -0.000000952 29 6 -0.000000382 0.000001492 -0.000000632 30 6 0.000000005 0.000000860 -0.000000831 31 6 -0.000000523 0.000001301 -0.000000545 32 1 0.000000219 -0.000000925 -0.000001504 33 1 0.000000129 -0.000001127 0.000001121 34 1 0.000000329 -0.000001875 0.000000645 35 1 -0.000000200 0.000001529 -0.000001770 36 1 -0.000000072 0.000001187 -0.000002016 37 1 0.000000007 0.000000541 -0.000002957 38 1 -0.000000256 0.000001152 0.000001346 39 1 -0.000000445 0.000002121 0.000000654 40 1 0.000000134 -0.000001135 -0.000000273 41 1 -0.000000550 0.000002587 0.000000623 42 1 0.000000306 -0.000002183 0.000002560 43 1 0.000000582 -0.000002810 -0.000001644 44 1 -0.000000335 0.000000896 0.000004531 45 1 0.000000416 -0.000001869 -0.000001722 46 1 -0.000000173 0.000001400 -0.000000467 47 1 0.000000256 -0.000000889 -0.000001355 48 1 -0.000000419 0.000002421 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004531 RMS 0.000001260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000078 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= -9.73D-11 DEPred=-2.04D-11 R= 4.77D+00 Trust test= 4.77D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-7.27316278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40921 0.59079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 -0.00000 -0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 -0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 -0.00000 0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 -0.00000 -0.00000 1.85559 A18 1.91960 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 -0.00000 0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94539 A26 1.90676 0.00000 -0.00000 0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 0.00000 2.14776 A28 2.10566 0.00000 -0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 -0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 -0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 -0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 -0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 -0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 -0.00000 0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 -0.00000 -0.00000 -0.00000 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2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 -0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 0.00000 -0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 -0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 0.00000 0.00000 -0.00000 0.00000 2.10040 A80 2.09171 0.00000 -0.00000 0.00000 -0.00000 2.09171 A81 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 -0.00000 0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D1 0.00654 -0.00000 -0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 -0.00000 -0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13334 0.00000 -0.00000 0.00000 -0.00000 3.13334 D5 -2.80375 0.00000 0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72375 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.933661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709269 2.571364 2 9 0 -3.564333 -1.101385 1.742721 3 9 0 -7.000655 -1.092416 -1.427745 4 8 0 -0.861640 0.273336 -1.259784 5 7 0 -2.120099 2.033935 0.719870 6 7 0 1.546555 -1.026233 0.237133 7 7 0 -1.816558 2.732718 -0.393785 8 7 0 -3.499025 3.732980 0.722369 9 7 0 8.638074 0.955688 -1.671402 10 6 0 -1.551098 -0.214863 -0.139024 11 6 0 -0.886723 -1.567965 0.262910 12 6 0 -1.421555 0.801590 1.018297 13 6 0 -3.028170 -0.455072 -0.473508 14 6 0 -0.802801 -2.519048 -0.932066 15 6 0 0.476094 -1.389256 0.874509 16 6 0 -3.962144 -0.883087 0.470038 17 6 0 -3.505825 -0.255414 -1.770190 18 6 0 2.646859 -0.972231 1.061827 19 6 0 -5.298108 -1.104226 0.181639 20 6 0 -4.838133 -0.464448 -2.111030 21 6 0 -3.125346 2.640819 1.368305 22 6 0 2.399013 -1.310564 2.369016 23 6 0 -5.713731 -0.885733 -1.123071 24 6 0 3.941207 -0.567678 0.495451 25 6 0 -2.673265 3.739747 -0.348545 26 6 0 5.121317 -0.598891 1.252631 27 6 0 4.005415 -0.137030 -0.837302 28 6 0 6.329456 -0.207868 0.701075 29 6 0 5.208898 0.255633 -1.400065 30 6 0 6.380264 0.223330 -0.632142 31 6 0 7.625033 0.627049 -1.205561 32 1 0 -1.531940 -2.012258 1.027364 33 1 0 -0.362458 1.029545 1.164175 34 1 0 -1.834806 0.404882 1.945664 35 1 0 -0.143713 -2.105448 -1.696716 36 1 0 -1.792609 -2.678743 -1.367355 37 1 0 -0.405883 -3.486456 -0.613712 38 1 0 -1.052407 1.228932 -1.322054 39 1 0 -2.797166 0.066041 -2.525142 40 1 0 -5.986651 -1.434909 0.949966 41 1 0 -5.197082 -0.306506 -3.121713 42 1 0 -3.540231 2.262350 2.292249 43 1 0 3.081812 -1.342835 3.205991 44 1 0 -2.693201 4.502181 -1.115152 45 1 0 5.103091 -0.937975 2.283156 46 1 0 3.093018 -0.114452 -1.422614 47 1 0 7.237084 -0.236619 1.294427 48 1 0 5.248639 0.588940 -2.431693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603970 4.267252 6.291342 0.000000 5 N 5.065627 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328567 8.708100 3.119142 4.800210 7 N 5.924173 4.724375 6.524997 2.776758 1.349319 8 N 7.146093 4.941301 6.337890 4.780572 2.188195 9 N 9.347200 12.836920 15.774154 9.533080 11.073350 10 C 3.855033 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663277 2.955943 6.379399 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417160 2.905839 14 C 3.915614 4.097599 6.379213 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249029 3.613811 3.609941 2.744413 3.655373 18 C 2.535926 6.249737 9.964283 4.387583 5.646048 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652270 21 C 5.946986 3.786421 6.064071 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129210 5.858987 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627166 11.121977 5.182229 6.599863 25 C 7.065175 5.348266 6.575772 4.016011 2.087414 26 C 4.701655 8.713966 12.424580 6.547426 7.723581 27 C 4.970654 8.055283 11.063225 4.902562 6.682798 28 C 6.075740 9.988517 13.527977 7.469163 8.741911 29 C 6.288125 9.417440 12.283777 6.072184 7.833944 30 C 6.762371 10.309698 13.468971 7.269224 8.795590 31 C 8.187135 11.699648 14.728091 8.494214 10.032657 32 H 2.769453 2.339241 6.064694 3.302164 4.100264 33 H 3.272989 3.889419 7.435484 2.587782 2.072560 34 H 3.395217 2.302453 6.348841 3.352500 2.058586 35 H 4.378019 4.953636 6.936586 2.522883 5.184639 36 H 4.785774 3.911475 5.444614 3.097264 5.164600 37 H 3.825249 4.606207 7.062937 3.842025 5.932258 38 H 5.199042 4.597064 6.386038 0.976439 2.440789 39 H 6.456632 4.490666 4.496179 2.321715 3.855013 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753846 5.450068 42 H 5.850904 3.408412 6.088295 4.873188 2.131038 43 H 2.446998 6.809604 11.099116 6.173004 6.681561 44 H 8.000522 6.350295 7.067630 4.610712 3.128576 45 H 4.433104 8.685794 12.660778 7.042565 7.965588 46 H 4.898829 7.437318 10.140940 3.976960 6.031782 47 H 6.776344 10.845248 14.520875 8.507255 9.645849 48 H 7.111680 9.897041 12.404841 6.229646 8.143627 6 7 8 9 10 6 N 0.000000 7 N 5.083140 0.000000 8 N 6.952945 2.253224 0.000000 9 N 7.606586 10.681268 12.678828 0.000000 10 C 3.224170 2.970456 4.485742 10.370034 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572231 2.424718 3.605066 10.414142 1.545752 13 C 4.664692 3.411212 4.380822 11.812131 1.533402 14 C 3.019106 5.375733 7.006757 10.087147 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646098 12.912489 2.575000 17 C 5.490907 3.698249 4.703210 12.204541 2.546233 18 C 1.376119 5.980598 7.747654 6.861637 4.431534 19 C 6.845333 5.212912 5.189186 14.208947 3.864437 20 C 6.825959 4.722363 5.238297 13.557957 3.841314 21 C 6.045947 2.196891 1.322757 12.266113 3.592383 22 C 2.313537 6.461598 7.933199 7.770891 4.805643 23 C 7.387939 5.367775 5.444546 14.479841 4.329657 24 C 2.451807 6.695911 8.596756 5.392259 5.540077 25 C 6.392532 1.322913 1.352325 11.723793 4.116077 26 C 3.740692 7.870478 9.662121 4.830555 6.826808 27 C 2.826850 6.505962 8.586395 4.832317 5.600757 28 C 4.874536 8.729451 10.589135 3.508878 7.925210 29 C 4.211455 7.517020 9.613771 3.510406 6.892687 30 C 5.067721 8.575649 10.571316 2.591160 7.958749 31 C 6.462399 9.707547 11.709329 1.162439 9.276190 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954651 2.728084 4.164349 9.436924 2.158644 34 H 4.049787 3.300329 3.916926 11.093591 2.193285 35 H 2.785944 5.282414 7.155231 9.300052 2.825146 36 H 4.056500 5.498393 6.956220 11.049918 2.763662 37 H 3.254020 6.380948 7.966988 10.131363 3.498595 38 H 3.777756 1.925354 4.054117 9.700625 1.932045 39 H 5.262237 3.551823 4.948270 11.501524 2.706502 40 H 7.577885 6.046855 5.739961 15.048890 4.727424 41 H 7.568123 5.301549 5.829049 13.968109 4.711478 42 H 6.396380 3.225999 2.151505 12.873578 4.000540 43 H 3.357286 7.318644 8.674082 7.742365 5.824544 44 H 7.097011 2.102349 2.148838 11.886329 4.950528 45 H 4.104016 8.277774 9.912128 5.632104 7.118152 46 H 2.444924 5.767912 7.928349 5.652853 4.819284 47 H 5.841530 9.676542 11.460759 3.490059 8.904347 48 H 4.841162 7.659365 9.816045 3.492966 7.220724 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438505 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822604 20 C 4.739935 4.802972 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603645 6.108203 5.427311 22 C 3.911266 4.569724 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935945 5.559450 7.037314 5.324591 3.581297 25 C 5.633597 3.473874 4.211660 6.558326 6.141742 26 C 6.165646 6.695179 8.331529 6.599627 4.727129 27 C 5.214504 5.811734 7.050164 5.366743 4.117581 28 C 7.356296 7.822903 9.434295 7.673187 5.973910 29 C 6.576289 7.078802 8.319429 6.637650 5.502616 30 C 7.537835 7.995419 9.434195 7.694610 6.303147 31 C 8.912041 9.317551 10.733015 9.000062 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620471 6.463346 41 H 5.623713 5.711581 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911010 6.383690 5.610266 43 H 4.945876 5.446548 7.187400 5.796311 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352649 6.870004 8.599407 6.907750 4.857679 46 H 4.559828 5.213305 6.203690 4.604360 3.708125 47 H 8.296550 8.725030 10.418673 8.649075 6.871382 48 H 7.039588 7.512599 8.569132 6.966233 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731625 4.287549 6.816628 4.489369 4.968107 22 C 6.652306 7.287900 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790310 1.469619 9.260200 9.158669 25 C 4.868458 4.321520 7.245385 5.534887 5.046609 26 C 9.121540 9.147841 2.509727 10.486506 10.512988 27 C 8.108498 7.569876 2.479904 9.408998 8.940800 28 C 10.316314 10.141113 3.778348 11.673625 11.519063 29 C 9.428785 8.737537 3.759335 10.712057 10.097861 30 C 10.459655 9.962887 4.270505 11.781724 11.336339 31 C 11.804695 11.180051 5.699206 13.112178 12.543593 32 H 2.737066 3.848251 4.306414 3.965324 4.814161 33 H 4.134940 4.488026 3.615740 5.466169 5.743748 34 H 2.891696 4.127453 4.771052 4.169371 5.121765 35 H 4.557346 3.838206 4.084242 5.576598 4.990202 36 H 3.362629 2.994981 5.340598 4.143309 3.838146 37 H 4.538616 4.624577 4.295113 5.499224 5.569500 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659540 4.779511 7.089185 4.344956 5.339367 43 H 7.570610 8.327175 2.219003 8.912166 9.579552 44 H 5.755359 4.870743 7.951394 6.316566 5.500900 45 H 9.244939 9.539861 2.743336 10.612679 10.879386 46 H 7.344947 6.609494 2.665950 8.600249 7.968661 47 H 11.248122 11.171496 4.654609 12.614360 12.548302 48 H 9.768595 8.819930 4.627223 10.996827 10.146695 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034209 8.842611 0.000000 24 C 7.809770 2.537811 9.794825 0.000000 25 C 2.087964 7.656290 5.589221 7.938355 0.000000 26 C 8.860956 3.027165 11.096148 1.402481 9.063280 27 C 7.964226 3.773352 9.752128 1.402074 7.737767 28 C 9.897146 4.409801 12.199400 2.423938 9.886068 29 C 9.100143 4.955239 10.985593 2.424430 8.681776 30 C 10.010129 5.216334 12.154660 2.801100 9.716584 31 C 11.236134 6.621422 13.424527 4.229821 10.792511 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204906 3.814902 6.126655 4.638950 3.869540 34 H 2.645420 4.587724 5.111642 6.034179 4.133730 35 H 6.388390 4.860810 5.730783 4.884353 6.510184 36 H 6.128438 5.779453 4.318536 6.387745 6.558242 37 H 6.990519 4.636660 5.932659 5.352261 7.578214 38 H 3.678116 5.655558 5.122436 5.609573 3.143102 39 H 4.679328 7.269670 3.373134 7.411562 4.271889 40 H 4.997362 8.505794 2.161842 9.976023 6.280264 41 H 5.756655 9.426394 2.144062 9.831603 5.516546 42 H 1.081222 6.931539 5.128249 8.198138 3.147717 43 H 7.601013 1.080640 9.813832 2.947279 8.460985 44 H 3.133524 8.476914 6.176834 8.503699 1.081383 45 H 9.019528 2.730976 11.340580 2.164020 9.448737 46 H 7.351789 4.035937 8.845531 2.145650 7.018439 47 H 10.754769 5.070998 13.190498 3.407457 10.803974 48 H 9.421986 5.897058 11.138254 3.408125 8.776312 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136428 8.072412 7.514960 8.387776 33 H 5.721138 4.944201 6.821097 6.181770 7.024318 34 H 7.062259 6.492053 8.281282 7.799355 8.611935 35 H 6.220040 4.672100 7.159059 5.857742 7.008481 36 H 7.680656 6.352821 8.737939 7.591622 8.703932 37 H 6.509317 5.543302 7.605432 6.793184 7.733993 38 H 6.934320 5.261406 7.787769 6.336981 7.532052 39 H 8.798640 7.011786 9.683942 8.086952 9.371948 40 H 11.143495 10.233288 12.379582 11.563774 12.577496 41 H 11.211143 9.483311 12.144320 10.562409 11.853845 42 H 9.180954 8.513982 10.297793 9.706047 10.541627 43 H 2.920385 4.319170 4.255578 5.319337 5.297540 44 H 9.627773 8.152971 10.338838 8.975384 10.043388 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341323 3.261744 0.000000 34 H 9.973371 2.603377 1.780094 0.000000 35 H 8.249920 3.058834 4.249792 4.735872 0.000000 36 H 9.982305 2.499366 4.712258 4.526215 1.776515 37 H 9.042501 2.476770 4.853559 4.871831 1.774490 38 H 8.699068 4.031753 2.587880 3.459652 3.476231 39 H 10.520373 4.305859 4.524069 4.585745 3.527388 40 H 13.934701 4.492635 6.144181 4.649093 6.449377 41 H 12.998068 5.792900 6.597534 6.122849 5.550076 42 H 11.814059 4.889319 3.590348 2.545345 6.820984 43 H 6.631975 5.145994 4.654052 5.368061 5.917950 44 H 11.022285 6.955344 4.763076 5.185874 7.106255 45 H 4.580463 6.837743 5.915698 7.074714 6.688148 46 H 4.597401 5.567252 4.465481 5.991532 3.809937 47 H 2.673269 8.950977 7.705399 9.117829 8.180197 48 H 2.674341 8.044101 6.678983 8.328885 6.072675 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143795 4.689566 2.417420 0.000000 40 H 4.950463 6.148081 6.050197 4.949954 0.000000 41 H 4.505076 6.273574 4.772282 2.500857 4.298288 42 H 6.392283 7.163624 4.507816 5.346323 4.632107 43 H 6.816167 5.599042 6.648981 8.330259 9.345328 44 H 7.241570 8.324757 3.667311 4.655987 7.096517 45 H 7.994197 6.725727 7.455413 9.302787 11.180640 46 H 5.517970 4.926159 4.358823 5.995199 9.476979 47 H 9.725451 8.521583 8.815297 10.740897 13.282383 48 H 7.835161 7.203300 6.429935 8.063320 11.906440 41 42 43 44 45 41 H 0.000000 42 H 6.217327 0.000000 43 H 10.471576 7.594981 0.000000 44 H 5.780932 4.164694 9.283710 0.000000 45 H 11.649246 9.216788 2.258562 10.095839 0.000000 46 H 8.464607 7.965512 4.788845 7.408654 4.295500 47 H 13.195289 11.108150 4.705748 11.263785 2.454264 48 H 10.506714 10.117320 6.341165 8.950953 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319931890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3534 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1286 575. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000484 -0.000002314 -0.000001617 2 9 0.000000339 -0.000001756 -0.000000275 3 9 -0.000000168 0.000000986 0.000000257 4 8 -0.000000223 0.000001050 0.000000461 5 7 -0.000000047 -0.000000734 0.000002305 6 7 0.000000071 -0.000000163 -0.000001136 7 7 -0.000000125 0.000000283 0.000002855 8 7 -0.000000088 -0.000000834 0.000004142 9 7 -0.000000343 0.000001838 -0.000000467 10 6 -0.000000001 0.000000047 0.000000164 11 6 0.000000096 -0.000000289 -0.000001208 12 6 0.000000163 -0.000000999 0.000001058 13 6 -0.000000047 0.000000293 0.000000121 14 6 -0.000000032 0.000000791 -0.000002091 15 6 0.000000206 -0.000000793 -0.000001231 16 6 0.000000064 -0.000000603 -0.000000131 17 6 -0.000000262 0.000001440 0.000000460 18 6 0.000000178 -0.000000889 -0.000001277 19 6 0.000000095 -0.000000408 -0.000000018 20 6 -0.000000343 0.000001691 0.000000463 21 6 0.000000144 -0.000001418 0.000002987 22 6 0.000000461 -0.000002060 -0.000001434 23 6 -0.000000180 0.000000756 0.000000209 24 6 0.000000139 -0.000000289 -0.000001065 25 6 -0.000000187 0.000000158 0.000003844 26 6 0.000000231 -0.000000942 -0.000001279 27 6 -0.000000160 0.000000906 -0.000000732 28 6 0.000000118 -0.000000395 -0.000001088 29 6 -0.000000263 0.000001461 -0.000000580 30 6 -0.000000129 0.000000822 -0.000000775 31 6 -0.000000141 0.000001429 -0.000000659 32 1 0.000000259 -0.000001006 -0.000001486 33 1 0.000000134 -0.000001089 0.000001081 34 1 0.000000312 -0.000001854 0.000000725 35 1 -0.000000204 0.000001506 -0.000001790 36 1 -0.000000104 0.000001151 -0.000002043 37 1 0.000000037 0.000000525 -0.000003006 38 1 -0.000000277 0.000001147 0.000001376 39 1 -0.000000419 0.000002154 0.000000605 40 1 0.000000215 -0.000001131 -0.000000237 41 1 -0.000000509 0.000002595 0.000000651 42 1 0.000000290 -0.000002225 0.000002678 43 1 0.000000591 -0.000002790 -0.000001646 44 1 -0.000000373 0.000000901 0.000004583 45 1 0.000000414 -0.000001862 -0.000001623 46 1 -0.000000229 0.000001393 -0.000000536 47 1 0.000000237 -0.000000879 -0.000001324 48 1 -0.000000426 0.000002400 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004583 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000020 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= 7.28D-11 DEPred=-2.93D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-6.32745644D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74738 0.25262 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 -0.00000 0.00000 0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.641628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709263 2.571364 2 9 0 -3.564335 -1.101389 1.742718 3 9 0 -7.000653 -1.092418 -1.427751 4 8 0 -0.861640 0.273342 -1.259781 5 7 0 -2.120104 2.033935 0.719876 6 7 0 1.546557 -1.026232 0.237132 7 7 0 -1.816563 2.732721 -0.393777 8 7 0 -3.499034 3.732976 0.722377 9 7 0 8.638079 0.955674 -1.671407 10 6 0 -1.551098 -0.214860 -0.139023 11 6 0 -0.886722 -1.567963 0.262909 12 6 0 -1.421558 0.801590 1.018301 13 6 0 -3.028170 -0.455071 -0.473508 14 6 0 -0.802799 -2.519044 -0.932069 15 6 0 0.476095 -1.389253 0.874509 16 6 0 -3.962144 -0.883089 0.470036 17 6 0 -3.505824 -0.255410 -1.770191 18 6 0 2.646860 -0.972228 1.061826 19 6 0 -5.298108 -1.104229 0.181635 20 6 0 -4.838130 -0.464445 -2.111033 21 6 0 -3.125353 2.640814 1.368311 22 6 0 2.399014 -1.310559 2.369016 23 6 0 -5.713729 -0.885734 -1.123075 24 6 0 3.941209 -0.567678 0.495450 25 6 0 -2.673272 3.739747 -0.348536 26 6 0 5.121316 -0.598878 1.252634 27 6 0 4.005419 -0.137046 -0.837308 28 6 0 6.329456 -0.207859 0.701077 29 6 0 5.208903 0.255614 -1.400072 30 6 0 6.380268 0.223323 -0.632146 31 6 0 7.625037 0.627039 -1.205565 32 1 0 -1.531938 -2.012258 1.027362 33 1 0 -0.362462 1.029547 1.164180 34 1 0 -1.834809 0.404880 1.945667 35 1 0 -0.143712 -2.105441 -1.696718 36 1 0 -1.792607 -2.678739 -1.367357 37 1 0 -0.405880 -3.486451 -0.613716 38 1 0 -1.052408 1.228938 -1.322049 39 1 0 -2.797164 0.066047 -2.525141 40 1 0 -5.986651 -1.434914 0.949960 41 1 0 -5.197079 -0.306502 -3.121715 42 1 0 -3.540239 2.262342 2.292253 43 1 0 3.081812 -1.342829 3.205992 44 1 0 -2.693209 4.502183 -1.115141 45 1 0 5.103088 -0.937949 2.283164 46 1 0 3.093024 -0.114476 -1.422623 47 1 0 7.237082 -0.236600 1.294433 48 1 0 5.248647 0.588909 -2.431704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603967 4.267252 6.291342 0.000000 5 N 5.065623 3.600314 6.181111 2.932995 0.000000 6 N 2.560129 5.328569 8.708100 3.119143 4.800215 7 N 5.924169 4.724374 6.524996 2.776759 1.349319 8 N 7.146088 4.941300 6.337887 4.780572 2.188195 9 N 9.347201 12.836925 15.774155 9.533083 11.073363 10 C 3.855031 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663273 2.955943 6.379399 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417160 2.905838 14 C 3.915616 4.097598 6.379212 2.812165 5.019345 15 C 1.747908 4.142671 7.828810 3.018104 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249028 3.613811 3.609941 2.744413 3.655373 18 C 2.535927 6.249739 9.964284 4.387582 5.646051 19 C 6.528530 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946982 3.786419 6.064069 4.199546 1.341379 22 C 1.711330 5.999794 10.139860 5.129208 5.858986 23 C 7.487971 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627169 11.121978 5.182230 6.599869 25 C 7.065171 5.348265 6.575770 4.016011 2.087414 26 C 4.701655 8.713967 12.424579 6.547424 7.723581 27 C 4.970654 8.055288 11.063226 4.902567 6.682815 28 C 6.075740 9.988519 13.527977 7.469162 8.741914 29 C 6.288125 9.417446 12.283778 6.072190 7.833961 30 C 6.762371 10.309702 13.468971 7.269226 8.795601 31 C 8.187135 11.699652 14.728092 8.494217 10.032669 32 H 2.769453 2.339242 6.064695 3.302164 4.100263 33 H 3.272985 3.889419 7.435484 2.587782 2.072560 34 H 3.395214 2.302454 6.348842 3.352500 2.058586 35 H 4.378021 4.953635 6.936584 2.522884 5.184639 36 H 4.785775 3.911473 5.444612 3.097265 5.164600 37 H 3.825252 4.606207 7.062937 3.842025 5.932259 38 H 5.199039 4.597064 6.386038 0.976439 2.440790 39 H 6.456630 4.490666 4.496179 2.321715 3.855013 40 H 6.931662 2.570471 2.607492 5.836679 5.199619 41 H 8.349398 5.192342 2.596162 4.753845 5.450068 42 H 5.850900 3.408409 6.088293 4.873188 2.131038 43 H 2.446997 6.809606 11.099116 6.173002 6.681559 44 H 8.000517 6.350294 7.067627 4.610712 3.128576 45 H 4.433104 8.685794 12.660778 7.042561 7.965580 46 H 4.898829 7.437325 10.140942 3.976970 6.031805 47 H 6.776344 10.845249 14.520874 8.507252 9.645847 48 H 7.111680 9.897047 12.404843 6.229654 8.143650 6 7 8 9 10 6 N 0.000000 7 N 5.083144 0.000000 8 N 6.952950 2.253224 0.000000 9 N 7.606587 10.681281 12.678845 0.000000 10 C 3.224172 2.970456 4.485741 10.370038 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572235 2.424718 3.605066 10.414152 1.545752 13 C 4.664693 3.411212 4.380821 11.812134 1.533402 14 C 3.019104 5.375733 7.006756 10.087143 2.549144 15 C 1.297660 4.884210 6.485525 8.865571 2.552638 16 C 5.515480 4.292293 4.646096 12.912492 2.575000 17 C 5.490907 3.698249 4.703208 12.204542 2.546233 18 C 1.376119 5.980600 7.747658 6.861637 4.431535 19 C 6.845334 5.212911 5.189183 14.208950 3.864437 20 C 6.825959 4.722363 5.238295 13.557958 3.841314 21 C 6.045952 2.196891 1.322757 12.266129 3.592382 22 C 2.313537 6.461596 7.933198 7.770892 4.805642 23 C 7.387940 5.367774 5.444543 14.479843 4.329657 24 C 2.451807 6.695917 8.596763 5.392259 5.540079 25 C 6.392536 1.322913 1.352326 11.723809 4.116077 26 C 3.740693 7.870476 9.662121 4.830556 6.826807 27 C 2.826850 6.505979 8.586414 4.832317 5.600763 28 C 4.874537 8.729452 10.589138 3.508878 7.925210 29 C 4.211454 7.517038 9.613793 3.510406 6.892693 30 C 5.067721 8.575659 10.571329 2.591161 7.958753 31 C 6.462399 9.707559 11.709345 1.162439 9.276193 32 H 3.327738 4.961398 6.080312 10.932576 2.142769 33 H 2.954657 2.728084 4.164349 9.436935 2.158644 34 H 4.049791 3.300329 3.916926 11.093600 2.193285 35 H 2.785942 5.282414 7.155230 9.300049 2.825146 36 H 4.056498 5.498394 6.956218 11.049914 2.763663 37 H 3.254017 6.380949 7.966987 10.131356 3.498595 38 H 3.777758 1.925354 4.054118 9.700631 1.932045 39 H 5.262237 3.551823 4.948269 11.501525 2.706502 40 H 7.577886 6.046854 5.739958 15.048893 4.727424 41 H 7.568123 5.301548 5.829046 13.968109 4.711478 42 H 6.396384 3.225999 2.151504 12.873593 4.000539 43 H 3.357286 7.318642 8.674081 7.742366 5.824543 44 H 7.097016 2.102349 2.148838 11.886347 4.950527 45 H 4.104017 8.277766 9.912119 5.632104 7.118149 46 H 2.444923 5.767938 7.928376 5.652853 4.819293 47 H 5.841531 9.676539 11.460758 3.490059 8.904346 48 H 4.841161 7.659391 9.816074 3.492967 7.220732 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824096 4.485284 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438508 5.901751 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842503 5.822605 20 C 4.739935 4.802972 2.440806 4.679234 6.165202 21 C 4.893586 2.531437 3.603643 6.108202 5.427312 22 C 3.911266 4.569723 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935945 5.559455 7.037315 5.324589 3.581297 25 C 5.633597 3.473874 4.211659 6.558326 6.141742 26 C 6.165647 6.695179 8.331528 6.599629 4.727129 27 C 5.214503 5.811747 7.050168 5.366736 4.117580 28 C 7.356296 7.822904 9.434295 7.673187 5.973911 29 C 6.576289 7.078815 8.319433 6.637644 5.502615 30 C 7.537835 7.995426 9.434197 7.694607 6.303147 31 C 8.912041 9.317560 10.733018 9.000058 7.713592 32 H 1.094573 2.816027 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115537 35 H 2.163581 4.177924 3.541195 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620470 6.463347 41 H 5.623713 5.711581 3.426257 5.385126 7.023322 42 H 5.082384 2.871508 3.911008 6.383688 5.610266 43 H 4.945875 5.446546 7.187400 5.796312 3.496817 44 H 6.481442 4.456799 5.009816 7.273568 6.979414 45 H 6.352650 6.869998 8.599405 6.907755 4.857679 46 H 4.559827 5.213323 6.203696 4.604349 3.708125 47 H 8.296551 8.725029 10.418672 8.649078 6.871382 48 H 7.039587 7.512616 8.569137 6.966224 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810996 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731623 4.287548 6.816631 4.489367 4.968105 22 C 6.652307 7.287899 1.372822 8.004554 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909685 7.790310 1.469619 9.260202 9.158669 25 C 4.868457 4.321519 7.245388 5.534885 5.046607 26 C 9.121540 9.147840 2.509727 10.486506 10.512987 27 C 8.108502 7.569878 2.479904 9.409001 8.940802 28 C 10.316315 10.141112 3.778348 11.673626 11.519062 29 C 9.428789 8.737539 3.759335 10.712061 10.097863 30 C 10.459658 9.962888 4.270505 11.781727 11.336339 31 C 11.804698 11.180052 5.699207 13.112180 12.543594 32 H 2.737067 3.848252 4.306414 3.965325 4.814162 33 H 4.134940 4.488026 3.615744 5.466169 5.743748 34 H 2.891697 4.127454 4.771055 4.169372 5.121765 35 H 4.557345 3.838204 4.084241 5.576597 4.990200 36 H 3.362628 2.994981 5.340597 4.143307 3.838146 37 H 4.538615 4.624577 4.295111 5.499223 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646624 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659538 4.779509 7.089189 4.344953 5.339365 43 H 7.570611 8.327174 2.219003 8.912167 9.579551 44 H 5.755358 4.870742 7.951397 6.316564 5.500898 45 H 9.244938 9.539859 2.743337 10.612679 10.879384 46 H 7.344953 6.609498 2.665950 8.600253 7.968664 47 H 11.248122 11.171494 4.654609 12.614360 12.548301 48 H 9.768600 8.819934 4.627223 10.996831 10.146697 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034206 8.842611 0.000000 24 C 7.809777 2.537811 9.794826 0.000000 25 C 2.087964 7.656289 5.589219 7.938361 0.000000 26 C 8.860956 3.027165 11.096147 1.402481 9.063278 27 C 7.964244 3.773352 9.752130 1.402074 7.737786 28 C 9.897149 4.409801 12.199400 2.423938 9.886070 29 C 9.100162 4.955239 10.985595 2.424430 8.681796 30 C 10.010141 5.216335 12.154661 2.801100 9.716596 31 C 11.236148 6.621422 13.424528 4.229821 10.792526 32 H 4.930142 4.212457 4.835371 5.685515 6.023396 33 H 3.204906 3.814901 6.126655 4.638956 3.869540 34 H 2.645420 4.587723 5.111642 6.034184 4.133730 35 H 6.388390 4.860811 5.730781 4.884352 6.510184 36 H 6.128437 5.779454 4.318535 6.387744 6.558242 37 H 6.990518 4.636661 5.932659 5.352258 7.578214 38 H 3.678116 5.655556 5.122435 5.609576 3.143103 39 H 4.679327 7.269669 3.373134 7.411562 4.271888 40 H 4.997360 8.505795 2.161842 9.976025 6.280262 41 H 5.756653 9.426393 2.144062 9.831602 5.516544 42 H 1.081221 6.931539 5.128246 8.198145 3.147717 43 H 7.601012 1.080640 9.813833 2.947279 8.460983 44 H 3.133524 8.476913 6.176832 8.503705 1.081383 45 H 9.019521 2.730976 11.340579 2.164020 9.448728 46 H 7.351813 4.035938 8.845534 2.145650 7.018467 47 H 10.754768 5.070998 13.190498 3.407457 10.803971 48 H 9.422012 5.897058 11.138257 3.408125 8.776341 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136427 8.072412 7.514959 8.387776 33 H 5.721137 4.944217 6.821100 6.181785 7.024328 34 H 7.062259 6.492064 8.281284 7.799367 8.611943 35 H 6.220042 4.672093 7.159060 5.857735 7.008478 36 H 7.680658 6.352815 8.737939 7.591616 8.703929 37 H 6.509319 5.543290 7.605432 6.793173 7.733988 38 H 6.934318 5.261416 7.787768 6.336991 7.532057 39 H 8.798638 7.011788 9.683940 8.086954 9.371948 40 H 11.143495 10.233291 12.379584 11.563778 12.577499 41 H 11.211141 9.483312 12.144319 10.562409 11.853844 42 H 9.180955 8.513999 10.297796 9.706065 10.541639 43 H 2.920384 4.319171 4.255578 5.319338 5.297540 44 H 9.627772 8.152991 10.338841 8.975406 10.043401 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341333 3.261744 0.000000 34 H 9.973379 2.603377 1.780094 0.000000 35 H 8.249917 3.058834 4.249793 4.735872 0.000000 36 H 9.982302 2.499365 4.712259 4.526215 1.776515 37 H 9.042494 2.476770 4.853560 4.871831 1.774490 38 H 8.699074 4.031753 2.587879 3.459652 3.476231 39 H 10.520373 4.305860 4.524069 4.585746 3.527387 40 H 13.934704 4.492636 6.144181 4.649093 6.449375 41 H 12.998068 5.792901 6.597534 6.122850 5.550074 42 H 11.814073 4.889318 3.590348 2.545345 6.820983 43 H 6.631975 5.145994 4.654050 5.368060 5.917951 44 H 11.022301 6.955344 4.763076 5.185874 7.106255 45 H 4.580463 6.837744 5.915691 7.074709 6.688154 46 H 4.597401 5.567250 4.465504 5.991548 3.809925 47 H 2.673269 8.950977 7.705398 9.117829 8.180199 48 H 2.674341 8.044100 6.679003 8.328901 6.072665 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977422 4.811925 0.000000 39 H 3.143796 4.689566 2.417420 0.000000 40 H 4.950461 6.148080 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772281 2.500857 4.298288 42 H 6.392280 7.163623 4.507816 5.346322 4.632104 43 H 6.816168 5.599043 6.648978 8.330257 9.345329 44 H 7.241570 8.324757 3.667312 4.655986 7.096515 45 H 7.994202 6.725735 7.455406 9.302784 11.180640 46 H 5.517961 4.926142 4.358839 5.995202 9.476983 47 H 9.725454 8.521586 8.815294 10.740895 13.282384 48 H 7.835152 7.203285 6.429950 8.063324 11.906444 41 42 43 44 45 41 H 0.000000 42 H 6.217325 0.000000 43 H 10.471575 7.594981 0.000000 44 H 5.780930 4.164694 9.283707 0.000000 45 H 11.649244 9.216781 2.258560 10.095829 0.000000 46 H 8.464608 7.965535 4.788847 7.408683 4.295500 47 H 13.195287 11.108150 4.705748 11.263782 2.454263 48 H 10.506715 10.117344 6.341167 8.950985 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318606216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2228 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1286 575. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000558 -0.000002260 -0.000001793 2 9 0.000000370 -0.000001756 -0.000000243 3 9 -0.000000064 0.000001004 0.000000286 4 8 -0.000000212 0.000001023 0.000000434 5 7 0.000000020 -0.000000900 0.000002393 6 7 -0.000000103 -0.000000133 -0.000001280 7 7 -0.000000051 0.000000380 0.000002585 8 7 0.000000079 -0.000000946 0.000004080 9 7 -0.000000333 0.000001858 -0.000000468 10 6 0.000000103 0.000000018 0.000000150 11 6 0.000000170 -0.000000272 -0.000001162 12 6 0.000000205 -0.000001124 0.000001034 13 6 0.000000053 0.000000340 0.000000178 14 6 -0.000000028 0.000000783 -0.000002070 15 6 0.000000075 -0.000000862 -0.000001107 16 6 -0.000000079 -0.000000652 -0.000000037 17 6 -0.000000357 0.000001448 0.000000303 18 6 0.000000261 -0.000000929 -0.000001084 19 6 0.000000078 -0.000000389 -0.000000075 20 6 -0.000000396 0.000001666 0.000000509 21 6 -0.000000087 -0.000001099 0.000002973 22 6 0.000000378 -0.000002116 -0.000001306 23 6 -0.000000225 0.000000753 0.000000178 24 6 0.000000168 -0.000000280 -0.000001098 25 6 -0.000000354 0.000000192 0.000004039 26 6 0.000000443 -0.000000944 -0.000001231 27 6 -0.000000099 0.000000991 -0.000000899 28 6 0.000000154 -0.000000324 -0.000001369 29 6 0.000000012 0.000001497 -0.000000446 30 6 -0.000000056 0.000000846 -0.000000797 31 6 -0.000000487 0.000001305 -0.000000502 32 1 0.000000248 -0.000000992 -0.000001500 33 1 0.000000154 -0.000001067 0.000001076 34 1 0.000000285 -0.000001863 0.000000750 35 1 -0.000000198 0.000001512 -0.000001803 36 1 -0.000000120 0.000001148 -0.000002054 37 1 0.000000030 0.000000533 -0.000003008 38 1 -0.000000299 0.000001177 0.000001403 39 1 -0.000000389 0.000002155 0.000000599 40 1 0.000000231 -0.000001121 -0.000000244 41 1 -0.000000491 0.000002591 0.000000666 42 1 0.000000306 -0.000002259 0.000002701 43 1 0.000000606 -0.000002783 -0.000001662 44 1 -0.000000349 0.000000850 0.000004600 45 1 0.000000389 -0.000001904 -0.000001607 46 1 -0.000000302 0.000001407 -0.000000539 47 1 0.000000171 -0.000000910 -0.000001343 48 1 -0.000000468 0.000002406 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004600 RMS 0.000001256 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 0.000000056 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= -6.64D-11 DEPred=-2.64D-12 R= 2.51D+01 Trust test= 2.51D+01 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.49536775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 -0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 -0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 -0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20659 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 -0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 -0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 -0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 -0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 -0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13334 -0.00000 0.00000 -0.00001 -0.00001 3.13333 D5 -2.80375 -0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10328 -0.00000 0.00000 0.00001 0.00001 3.10329 D9 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 0.00000 0.00000 0.00000 0.00000 -0.98960 D11 1.09528 0.00000 0.00000 0.00001 0.00001 1.09528 D12 -3.12681 0.00000 0.00000 0.00001 0.00001 -3.12680 D13 2.10344 0.00000 0.00000 0.00001 0.00001 2.10346 D14 -2.09486 0.00000 0.00000 0.00002 0.00002 -2.09484 D15 -0.03376 0.00000 0.00000 0.00002 0.00002 -0.03374 D16 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00619 D17 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D18 -3.10328 -0.00000 0.00000 -0.00001 -0.00001 -3.10328 D19 0.04556 -0.00000 0.00000 -0.00001 -0.00001 0.04555 D20 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00668 D21 -3.12327 0.00000 0.00000 0.00000 0.00000 -3.12327 D22 0.00322 0.00000 0.00000 -0.00000 -0.00000 0.00322 D23 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13439 D24 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D27 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D30 -0.91556 0.00000 0.00000 0.00001 0.00001 -0.91555 D31 1.25025 0.00000 0.00000 0.00001 0.00001 1.25026 D32 -2.98393 0.00000 0.00000 0.00001 0.00001 -2.98393 D33 -2.98616 0.00000 0.00000 0.00000 0.00000 -2.98615 D34 -0.82035 0.00000 0.00000 0.00000 0.00000 -0.82034 D35 1.22865 0.00000 0.00000 0.00000 0.00000 1.22866 D36 1.18097 0.00000 0.00000 0.00001 0.00001 1.18097 D37 -2.93641 0.00000 0.00000 0.00001 0.00001 -2.93641 D38 -0.88741 0.00000 0.00000 0.00001 0.00001 -0.88741 D39 1.16969 -0.00000 0.00000 -0.00000 -0.00000 1.16969 D40 -0.91474 0.00000 0.00000 -0.00000 -0.00000 -0.91474 D41 -3.01566 -0.00000 0.00000 -0.00000 -0.00000 -3.01566 D42 -3.06226 -0.00000 0.00000 -0.00000 -0.00000 -3.06226 D43 1.13650 0.00000 0.00000 -0.00000 -0.00000 1.13650 D44 -0.96442 -0.00000 0.00000 -0.00000 -0.00000 -0.96442 D45 -0.95673 0.00000 0.00000 -0.00000 -0.00000 -0.95674 D46 -3.04116 0.00000 0.00000 -0.00000 -0.00000 -3.04116 D47 1.14110 0.00000 0.00000 -0.00000 -0.00000 1.14110 D48 -3.09023 0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 0.00000 0.00000 0.00000 0.00000 0.05674 D50 1.13268 0.00000 0.00000 -0.00000 -0.00000 1.13268 D51 -2.00353 0.00000 0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 -0.00000 0.00000 0.00000 0.00000 -0.97995 D53 2.16702 -0.00000 0.00000 0.00000 0.00000 2.16703 D54 1.12570 0.00000 0.00000 0.00001 0.00001 1.12570 D55 -0.97618 0.00000 0.00000 0.00001 0.00001 -0.97617 D56 -3.06617 0.00000 0.00000 0.00001 0.00001 -3.06616 D57 -1.06771 -0.00000 0.00000 0.00001 0.00001 -1.06770 D58 3.11360 -0.00000 0.00000 0.00001 0.00001 3.11361 D59 1.02361 -0.00000 0.00000 0.00001 0.00001 1.02362 D60 -3.11752 0.00000 0.00000 0.00001 0.00001 -3.11751 D61 1.06379 0.00000 0.00000 0.00001 0.00001 1.06380 D62 -1.02620 0.00000 0.00000 0.00001 0.00001 -1.02619 D63 1.92718 0.00000 0.00000 0.00003 0.00003 1.92721 D64 -1.24112 0.00000 0.00000 0.00003 0.00003 -1.24109 D65 -2.17871 0.00000 0.00000 0.00003 0.00003 -2.17868 D66 0.93618 0.00000 0.00000 0.00003 0.00003 0.93621 D67 -0.11112 0.00000 0.00000 0.00003 0.00003 -0.11109 D68 3.00377 0.00000 0.00000 0.00003 0.00003 3.00380 D69 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D70 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D71 3.13620 0.00000 0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D74 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D75 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D86 -3.13559 0.00000 0.00000 0.00001 0.00001 -3.13558 D87 3.13902 -0.00000 0.00000 -0.00001 -0.00001 3.13901 D88 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D89 -3.04738 0.00000 0.00000 0.00007 0.00007 -3.04731 D90 0.09479 0.00000 0.00000 0.00007 0.00007 0.09486 D91 0.09870 0.00000 0.00000 0.00008 0.00008 0.09878 D92 -3.04231 0.00000 0.00000 0.00008 0.00008 -3.04223 D93 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13666 D102 0.01224 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00001 0.00001 -3.12992 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14008 D109 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 0.00000 0.00000 -0.00001 -0.00001 3.13215 D112 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000406 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.440932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709305 2.571365 2 9 0 -3.564330 -1.101359 1.742732 3 9 0 -7.000664 -1.092408 -1.427719 4 8 0 -0.861639 0.273301 -1.259803 5 7 0 -2.120073 2.033936 0.719837 6 7 0 1.546546 -1.026239 0.237140 7 7 0 -1.816532 2.732702 -0.393829 8 7 0 -3.498972 3.733002 0.722332 9 7 0 8.638047 0.955765 -1.671378 10 6 0 -1.551095 -0.214877 -0.139033 11 6 0 -0.886730 -1.567979 0.262918 12 6 0 -1.421539 0.801588 1.018276 13 6 0 -3.028171 -0.455080 -0.473507 14 6 0 -0.802815 -2.519079 -0.932046 15 6 0 0.476088 -1.389273 0.874515 16 6 0 -3.962145 -0.883076 0.470049 17 6 0 -3.505830 -0.255436 -1.770190 18 6 0 2.646853 -0.972246 1.061830 19 6 0 -5.298111 -1.104209 0.181658 20 6 0 -4.838140 -0.464465 -2.111022 21 6 0 -3.125303 2.640843 1.368276 22 6 0 2.399013 -1.310595 2.369016 23 6 0 -5.713738 -0.885730 -1.123054 24 6 0 3.941197 -0.567677 0.495457 25 6 0 -2.673223 3.739744 -0.348591 26 6 0 5.121321 -0.598963 1.252612 27 6 0 4.005386 -0.136938 -0.837268 28 6 0 6.329456 -0.207920 0.701060 29 6 0 5.208865 0.255745 -1.400026 30 6 0 6.380245 0.223371 -0.632128 31 6 0 7.625008 0.627110 -1.205542 32 1 0 -1.531951 -2.012257 1.027377 33 1 0 -0.362440 1.029534 1.164149 34 1 0 -1.834792 0.404893 1.945648 35 1 0 -0.143719 -2.105496 -1.696698 36 1 0 -1.792623 -2.678767 -1.367337 37 1 0 -0.405911 -3.486487 -0.613677 38 1 0 -1.052398 1.228898 -1.322083 39 1 0 -2.797170 0.066002 -2.525149 40 1 0 -5.986654 -1.434875 0.949991 41 1 0 -5.197092 -0.306535 -3.121706 42 1 0 -3.540185 2.262391 2.292228 43 1 0 3.081815 -1.342869 3.205990 44 1 0 -2.693156 4.502168 -1.115207 45 1 0 5.103109 -0.938126 2.283111 46 1 0 3.092978 -0.114305 -1.422561 47 1 0 7.237095 -0.236729 1.294392 48 1 0 5.248592 0.589124 -2.431632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432254 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603986 4.267253 6.291342 0.000000 5 N 5.065651 3.600315 6.181116 2.932996 0.000000 6 N 2.560129 5.328556 8.708096 3.119134 4.800184 7 N 5.924199 4.724374 6.524999 2.776758 1.349319 8 N 7.146115 4.941309 6.337914 4.780577 2.188195 9 N 9.347198 12.836897 15.774146 9.533057 11.073279 10 C 3.855046 2.894824 5.668207 1.403493 2.473571 11 C 2.831674 3.094694 6.361181 2.389481 3.834541 12 C 3.663300 2.955943 6.379400 2.404624 1.447652 13 C 5.009708 2.369992 4.134902 2.417160 2.905841 14 C 3.915601 4.097601 6.379218 2.812165 5.019346 15 C 1.747907 4.142666 7.828809 3.018109 4.299109 16 C 5.222586 1.351158 3.588585 3.733997 3.458986 17 C 6.249036 3.613812 3.609941 2.744413 3.655378 18 C 2.535926 6.249728 9.964281 4.387583 5.646031 19 C 6.528531 2.333015 2.342845 4.863911 4.498613 20 C 7.393886 4.108485 2.353237 4.132970 4.652275 21 C 5.947008 3.786428 6.064089 4.199551 1.341379 22 C 1.711330 5.999790 10.139859 5.129221 5.858995 23 C 7.487973 3.588757 1.338550 4.990483 4.983485 24 C 3.976784 7.627153 11.121973 5.182221 6.599828 25 C 7.065200 5.348269 6.575785 4.016014 2.087413 26 C 4.701655 8.713963 12.424580 6.547433 7.723587 27 C 4.970652 8.055254 11.063214 4.902526 6.682703 28 C 6.075740 9.988509 13.527976 7.469163 8.741899 29 C 6.288123 9.417410 12.283765 6.072148 7.833844 30 C 6.762370 10.309677 13.468963 7.269206 8.795531 31 C 8.187133 11.699625 14.728082 8.494193 10.032590 32 H 2.769451 2.339238 6.064689 3.302164 4.100262 33 H 3.273015 3.889417 7.435485 2.587785 2.072561 34 H 3.395239 2.302450 6.348839 3.352500 2.058586 35 H 4.378005 4.953640 6.936599 2.522887 5.184642 36 H 4.785765 3.911482 5.444619 3.097257 5.164599 37 H 3.825227 4.606204 7.062935 3.842027 5.932258 38 H 5.199063 4.597064 6.386038 0.976439 2.440790 39 H 6.456640 4.490666 4.496179 2.321714 3.855018 40 H 6.931662 2.570472 2.607491 5.836680 5.199622 41 H 8.349403 5.192342 2.596162 4.753846 5.450074 42 H 5.850923 3.408422 6.088317 4.873193 2.131038 43 H 2.446999 6.809603 11.099116 6.173016 6.681571 44 H 8.000546 6.350298 7.067643 4.610713 3.128575 45 H 4.433104 8.685802 12.660782 7.042586 7.965635 46 H 4.898826 7.437278 10.140923 3.976899 6.031642 47 H 6.776345 10.845247 14.520877 8.507263 9.645860 48 H 7.111678 9.897002 12.404825 6.229595 8.143492 6 7 8 9 10 6 N 0.000000 7 N 5.083115 0.000000 8 N 6.952917 2.253224 0.000000 9 N 7.606586 10.681192 12.678727 0.000000 10 C 3.224158 2.970455 4.485747 10.370010 0.000000 11 C 2.492986 4.448787 5.927502 10.041522 1.560074 12 C 3.572206 2.424718 3.605066 10.414090 1.545752 13 C 4.664684 3.411212 4.380835 11.812113 1.533402 14 C 3.019117 5.375732 7.006765 10.087171 2.549144 15 C 1.297660 4.884208 6.485521 8.865571 2.552638 16 C 5.515471 4.292293 4.646112 12.912470 2.575001 17 C 5.490903 3.698252 4.703229 12.204528 2.546234 18 C 1.376119 5.980584 7.747631 6.861636 4.431529 19 C 6.845327 5.212912 5.189204 14.208931 3.864438 20 C 6.825956 4.722366 5.238320 13.557948 3.841315 21 C 6.045919 2.196892 1.322757 12.266026 3.592388 22 C 2.313538 6.461609 7.933201 7.770889 4.805649 23 C 7.387936 5.367777 5.444568 14.479830 4.329657 24 C 2.451808 6.695878 8.596711 5.392258 5.540065 25 C 6.392505 1.322913 1.352325 11.723699 4.116080 26 C 3.740690 7.870487 9.662121 4.830554 6.826810 27 C 2.826853 6.505859 8.586279 4.832317 5.600722 28 C 4.874535 8.729442 10.589114 3.508877 7.925206 29 C 4.211457 7.516911 9.613644 3.510406 6.892652 30 C 5.067721 8.575587 10.571235 2.591160 7.958729 31 C 6.462398 9.707476 11.709236 1.162439 9.276166 32 H 3.327740 4.961396 6.080315 10.932579 2.142768 33 H 2.954620 2.728087 4.164346 9.436865 2.158644 34 H 4.049764 3.300329 3.916926 11.093543 2.193284 35 H 2.785950 5.282417 7.155242 9.300073 2.825149 36 H 4.056506 5.498389 6.956229 11.049938 2.763660 37 H 3.254044 6.380948 7.966993 10.131412 3.498595 38 H 3.777741 1.925353 4.054121 9.700584 1.932044 39 H 5.262234 3.551825 4.948287 11.501513 2.706501 40 H 7.577879 6.046856 5.739978 15.048874 4.727425 41 H 7.568122 5.301553 5.829074 13.968104 4.711479 42 H 6.396351 3.225999 2.151504 12.873491 4.000546 43 H 3.357287 7.318659 8.674087 7.742360 5.824551 44 H 7.096985 2.102348 2.148839 11.886229 4.950529 45 H 4.104011 8.277827 9.912178 5.632104 7.118167 46 H 2.444929 5.767758 7.928187 5.652853 4.819230 47 H 5.841528 9.676558 11.460766 3.490057 8.904351 48 H 4.841165 7.659213 9.815872 3.492966 7.220677 11 12 13 14 15 11 C 0.000000 12 C 2.543901 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900436 3.069619 0.000000 15 C 1.504414 2.901987 3.869071 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824100 4.485281 17 C 3.565948 3.638284 1.396210 3.623928 4.912812 18 C 3.671426 4.438490 5.901747 4.274160 2.218382 19 C 4.436437 4.399977 2.450150 4.842508 5.822602 20 C 4.739935 4.802974 2.440806 4.679238 6.165203 21 C 4.893589 2.531437 3.603657 6.108210 5.427307 22 C 3.911266 4.569730 6.185966 4.754908 2.436671 23 C 5.068174 5.084811 2.796362 5.178945 6.523633 24 C 4.935946 5.559422 7.037305 5.324602 3.581297 25 C 5.633598 3.473874 4.211667 6.558331 6.141740 26 C 6.165644 6.695183 8.331531 6.599618 4.727127 27 C 5.214507 5.811660 7.050139 5.366784 4.117583 28 C 7.356294 7.822893 9.434293 7.673186 5.973909 29 C 6.576293 7.078727 8.319403 6.637691 5.502617 30 C 7.537836 7.995374 9.434180 7.694630 6.303147 31 C 8.912041 9.317501 10.732998 9.000084 7.713592 32 H 1.094573 2.816025 2.629853 2.151243 2.108008 33 H 2.798959 1.093128 3.462964 4.144951 2.576363 34 H 2.760911 1.090029 2.831257 4.230332 3.115530 35 H 2.163581 4.177923 3.541205 1.090941 2.740122 36 H 2.170765 4.235766 2.696348 1.093023 3.440312 37 H 2.163395 4.699187 4.010651 1.093055 2.718629 38 H 3.219037 2.407517 2.731216 3.776473 3.743813 39 H 3.754064 3.871603 2.129348 3.632916 4.938600 40 H 5.147719 5.083965 3.426218 5.620476 6.463344 41 H 5.623712 5.711583 3.426258 5.385131 7.023324 42 H 5.082387 2.871508 3.911023 6.383697 5.610260 43 H 4.945876 5.446557 7.187405 5.796305 3.496818 44 H 6.481442 4.456799 5.009823 7.273572 6.979412 45 H 6.352643 6.870040 8.599418 6.907720 4.857674 46 H 4.559834 5.213196 6.203652 4.604427 3.708128 47 H 8.296547 8.725038 10.418677 8.649064 6.871380 48 H 7.039593 7.512500 8.569097 6.966291 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636039 6.810996 0.000000 19 C 1.384513 2.782516 7.994659 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731638 4.287564 6.816605 4.489384 4.968125 22 C 6.652307 7.287905 1.372822 8.004552 8.553541 23 C 2.367712 2.385564 8.641798 1.386633 1.385719 24 C 7.909674 7.790306 1.469619 9.260192 9.158666 25 C 4.868465 4.321532 7.245367 5.534896 5.046623 26 C 9.121539 9.147845 2.509727 10.486505 10.512992 27 C 8.108474 7.569858 2.479904 9.408979 8.940787 28 C 10.316310 10.141113 3.778348 11.673621 11.519064 29 C 9.428760 8.737518 3.759335 10.712037 10.097848 30 C 10.459639 9.962877 4.270504 11.781711 11.336332 31 C 11.804677 11.180039 5.699206 13.112163 12.543584 32 H 2.737062 3.848247 4.306415 3.965320 4.814156 33 H 4.134940 4.488028 3.615721 5.466168 5.743751 34 H 2.891693 4.127452 4.771036 4.169368 5.121763 35 H 4.557355 3.838217 4.084241 5.576608 4.990214 36 H 3.362635 2.994979 5.340601 4.143316 3.838147 37 H 4.538614 4.624577 4.295126 5.499221 5.569499 38 H 4.017312 2.902305 4.920623 5.072544 4.221581 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646617 1.083406 3.410364 41 H 3.841640 2.165542 8.914742 3.399809 1.084098 42 H 3.659556 4.779527 7.089160 4.344975 5.339387 43 H 7.570611 8.327181 2.219003 8.912166 9.579556 44 H 5.755365 4.870754 7.951377 6.316575 5.500914 45 H 9.244948 9.539872 2.743335 10.612685 10.879394 46 H 7.344913 6.609465 2.665950 8.600221 7.968640 47 H 11.248124 11.171502 4.654610 12.614361 12.548307 48 H 9.768562 8.819903 4.627223 10.996800 10.146675 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034227 8.842612 0.000000 24 C 7.809728 2.537811 9.794820 0.000000 25 C 2.087964 7.656297 5.589233 7.938315 0.000000 26 C 8.860956 3.027167 11.096149 1.402481 9.063286 27 C 7.964121 3.773349 9.752114 1.402074 7.737654 28 C 9.897126 4.409802 12.199399 2.423938 9.886053 29 C 9.100030 4.955237 10.985578 2.424430 8.681651 30 C 10.010057 5.216333 12.154651 2.801099 9.716509 31 C 11.236052 6.621419 13.424516 4.229820 10.792424 32 H 4.930145 4.212458 4.835365 5.685517 6.023396 33 H 3.204902 3.814909 6.126657 4.638915 3.869540 34 H 2.645420 4.587728 5.111640 6.034153 4.133730 35 H 6.388399 4.860800 5.730795 4.884359 6.510192 36 H 6.128447 5.779450 4.318541 6.387754 6.558244 37 H 6.990523 4.636654 5.932658 5.352287 7.578218 38 H 3.678119 5.655571 5.122436 5.609557 3.143105 39 H 4.679342 7.269677 3.373134 7.411559 4.271901 40 H 4.997376 8.505791 2.161841 9.976015 6.280272 41 H 5.756673 9.426398 2.144062 9.831602 5.516562 42 H 1.081221 6.931536 5.128270 8.198094 3.147717 43 H 7.601017 1.080641 9.813834 2.947278 8.460996 44 H 3.133524 8.476922 6.176846 8.503659 1.081383 45 H 9.019574 2.730979 11.340586 2.164019 9.448791 46 H 7.351642 4.035933 8.845510 2.145650 7.018274 47 H 10.754775 5.071000 13.190501 3.407457 10.803987 48 H 9.421835 5.897055 11.138234 3.408125 8.776139 26 27 28 29 30 26 C 0.000000 27 C 2.413789 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716749 3.717669 2.451706 2.452241 1.428721 32 H 6.805450 6.136434 8.072412 7.514966 8.387779 33 H 5.721142 4.944111 6.821086 6.181681 7.024266 34 H 7.062261 6.491986 8.281273 7.799287 8.611894 35 H 6.220025 4.672141 7.159052 5.857783 7.008497 36 H 7.680647 6.352855 8.737936 7.591657 8.703948 37 H 6.509310 5.543375 7.605439 6.793258 7.734035 38 H 6.934331 5.261343 7.787768 6.336917 7.532019 39 H 8.798646 7.011769 9.683944 8.086934 9.371939 40 H 11.143493 10.233269 12.379578 11.563754 12.577483 41 H 11.211147 9.483302 12.144323 10.562399 11.853841 42 H 9.180950 8.513881 10.297770 9.705938 10.541555 43 H 2.920388 4.319165 4.255579 5.319332 5.297537 44 H 9.627780 8.152853 10.338824 8.975252 10.043310 45 H 1.085031 3.403479 2.130731 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158092 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787854 0.000000 33 H 8.341266 3.261741 0.000000 34 H 9.973324 2.603373 1.780094 0.000000 35 H 8.249939 3.058834 4.249788 4.735870 0.000000 36 H 9.982323 2.499368 4.712254 4.526213 1.776515 37 H 9.042547 2.476768 4.853556 4.871826 1.774490 38 H 8.699030 4.031752 2.587883 3.459652 3.476236 39 H 10.520362 4.305855 4.524072 4.585744 3.527399 40 H 13.934686 4.492632 6.144181 4.649090 6.449387 41 H 12.998063 5.792896 6.597537 6.122848 5.550089 42 H 11.813978 4.889322 3.590343 2.545345 6.820993 43 H 6.631971 5.145995 4.654062 5.368068 5.917939 44 H 11.022193 6.955344 4.763075 5.185873 7.106263 45 H 4.580463 6.837737 5.915741 7.074748 6.688111 46 H 4.597401 5.567260 4.465350 5.991437 3.810012 47 H 2.673268 8.950975 7.705408 9.117837 8.180178 48 H 2.674340 8.044109 6.678868 8.328796 6.072736 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977414 4.811927 0.000000 39 H 3.143788 4.689566 2.417421 0.000000 40 H 4.950472 6.148078 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772283 2.500858 4.298287 42 H 6.392294 7.163628 4.507820 5.346337 4.632126 43 H 6.816163 5.599034 6.648996 8.330266 9.345326 44 H 7.241571 8.324760 3.667313 4.655999 7.096525 45 H 7.994168 6.725685 7.455447 9.302799 11.180645 46 H 5.518026 4.926269 4.358719 5.995170 9.476952 47 H 9.725439 8.521572 8.815311 10.740904 13.282383 48 H 7.835212 7.203400 6.429843 8.063293 11.906414 41 42 43 44 45 41 H 0.000000 42 H 6.217347 0.000000 43 H 10.471581 7.594981 0.000000 44 H 5.780949 4.164694 9.283721 0.000000 45 H 11.649253 9.216828 2.258573 10.095896 0.000000 46 H 8.464591 7.965375 4.788839 7.408484 4.295500 47 H 13.195295 11.108152 4.705752 11.263800 2.454266 48 H 10.506699 10.117177 6.341159 8.950768 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758233 0.0626006 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7326241142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1327 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000446 -0.000002550 -0.000001289 2 9 0.000000228 -0.000001751 -0.000000360 3 9 -0.000000558 0.000000923 0.000000111 4 8 -0.000000280 0.000001257 0.000000546 5 7 -0.000000018 -0.000000575 0.000002321 6 7 0.000000279 -0.000000411 -0.000000752 7 7 -0.000000551 0.000000202 0.000003524 8 7 -0.000000249 -0.000000704 0.000003953 9 7 -0.000000390 0.000001829 -0.000000494 10 6 -0.000000364 -0.000000033 0.000000331 11 6 0.000000056 -0.000000319 -0.000001403 12 6 -0.000000004 -0.000000935 0.000000946 13 6 -0.000000245 0.000000197 0.000000152 14 6 -0.000000116 0.000000914 -0.000001995 15 6 0.000000458 -0.000000453 -0.000001486 16 6 0.000000616 -0.000000425 -0.000000288 17 6 -0.000000076 0.000001439 0.000000737 18 6 0.000000317 -0.000000750 -0.000001454 19 6 -0.000000155 -0.000000454 -0.000000130 20 6 -0.000000213 0.000001749 0.000000302 21 6 0.000000654 -0.000001952 0.000002881 22 6 0.000000415 -0.000001893 -0.000001860 23 6 0.000000194 0.000000777 0.000000549 24 6 -0.000000017 -0.000000396 -0.000001099 25 6 0.000000104 0.000000328 0.000003371 26 6 -0.000000090 -0.000000865 -0.000001522 27 6 -0.000000158 0.000000759 -0.000000349 28 6 -0.000000033 -0.000000468 -0.000001022 29 6 -0.000000505 0.000001413 -0.000000597 30 6 -0.000000185 0.000000805 -0.000000761 31 6 0.000000192 0.000001526 -0.000000725 32 1 0.000000323 -0.000001126 -0.000001463 33 1 0.000000133 -0.000001084 0.000001040 34 1 0.000000359 -0.000001809 0.000000786 35 1 -0.000000186 0.000001489 -0.000001818 36 1 -0.000000106 0.000001114 -0.000002055 37 1 0.000000105 0.000000473 -0.000003063 38 1 -0.000000200 0.000001031 0.000001301 39 1 -0.000000503 0.000002155 0.000000563 40 1 0.000000248 -0.000001140 -0.000000165 41 1 -0.000000504 0.000002602 0.000000652 42 1 0.000000268 -0.000002183 0.000002746 43 1 0.000000570 -0.000002795 -0.000001603 44 1 -0.000000474 0.000000995 0.000004626 45 1 0.000000458 -0.000001843 -0.000001551 46 1 -0.000000130 0.000001406 -0.000000553 47 1 0.000000282 -0.000000873 -0.000001273 48 1 -0.000000393 0.000002404 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004626 RMS 0.000001265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000482 RMS 0.000000106 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= 1.91D-10 DEPred=-2.44D-11 R=-7.84D+00 Trust test=-7.84D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.21372942D-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: 0.36542 0.63458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63601 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 -0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 -0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 0.00000 -0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 -0.00000 0.00000 0.00000 1.89467 A25 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A26 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 -0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 -0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 -0.00000 -0.00000 1.89180 A36 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0.00000 0.00000 1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 0.00000 -0.00000 0.00000 1.92226 A58 2.10757 -0.00000 -0.00000 0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 -0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 -0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 -0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12280 A68 2.15755 0.00000 -0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 0.00000 2.10086 A71 2.07294 -0.00000 -0.00000 0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 -0.00000 0.00000 2.10944 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.561902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709274 2.571365 2 9 0 -3.564334 -1.101378 1.742723 3 9 0 -7.000656 -1.092415 -1.427741 4 8 0 -0.861640 0.273329 -1.259787 5 7 0 -2.120095 2.033935 0.719863 6 7 0 1.546554 -1.026234 0.237135 7 7 0 -1.816554 2.732715 -0.393794 8 7 0 -3.499018 3.732983 0.722360 9 7 0 8.638069 0.955701 -1.671398 10 6 0 -1.551098 -0.214866 -0.139025 11 6 0 -0.886724 -1.567967 0.262913 12 6 0 -1.421552 0.801590 1.018293 13 6 0 -3.028170 -0.455074 -0.473507 14 6 0 -0.802803 -2.519054 -0.932061 15 6 0 0.476093 -1.389259 0.874512 16 6 0 -3.962145 -0.883084 0.470040 17 6 0 -3.505825 -0.255419 -1.770190 18 6 0 2.646859 -0.972233 1.061828 19 6 0 -5.298109 -1.104223 0.181642 20 6 0 -4.838133 -0.464453 -2.111029 21 6 0 -3.125339 2.640823 1.368298 22 6 0 2.399014 -1.310568 2.369017 23 6 0 -5.713732 -0.885733 -1.123068 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673259 3.739745 -0.348556 26 6 0 5.121319 -0.598912 1.252625 27 6 0 4.005408 -0.137006 -0.837294 28 6 0 6.329458 -0.207885 0.701070 29 6 0 5.208891 0.255661 -1.400055 30 6 0 6.380261 0.223337 -0.632140 31 6 0 7.625028 0.627060 -1.205558 32 1 0 -1.531941 -2.012257 1.027368 33 1 0 -0.362455 1.029545 1.164170 34 1 0 -1.834803 0.404886 1.945661 35 1 0 -0.143714 -2.105457 -1.696711 36 1 0 -1.792611 -2.678748 -1.367350 37 1 0 -0.405888 -3.486462 -0.613703 38 1 0 -1.052405 1.228925 -1.322060 39 1 0 -2.797166 0.066032 -2.525144 40 1 0 -5.986652 -1.434901 0.949970 41 1 0 -5.197082 -0.306514 -3.121712 42 1 0 -3.540224 2.262358 2.292243 43 1 0 3.081813 -1.342837 3.205992 44 1 0 -2.693195 4.502177 -1.115164 45 1 0 5.103097 -0.938017 2.283143 46 1 0 3.093008 -0.114412 -1.422600 47 1 0 7.237088 -0.236653 1.294416 48 1 0 5.248628 0.588987 -2.431678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603973 4.267253 6.291342 0.000000 5 N 5.065631 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328566 8.708099 3.119141 4.800206 7 N 5.924178 4.724374 6.524997 2.776759 1.349319 8 N 7.146097 4.941301 6.337892 4.780573 2.188195 9 N 9.347200 12.836917 15.774152 9.533075 11.073338 10 C 3.855035 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361181 2.389480 3.834542 12 C 3.663281 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915612 4.097600 6.379214 2.812165 5.019345 15 C 1.747907 4.142670 7.828810 3.018105 4.299112 16 C 5.222583 1.351158 3.588585 3.733996 3.458983 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646046 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652271 21 C 5.946990 3.786420 6.064073 4.199548 1.341379 22 C 1.711330 5.999793 10.139860 5.129212 5.858989 23 C 7.487972 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627165 11.121977 5.182228 6.599858 25 C 7.065180 5.348265 6.575773 4.016012 2.087414 26 C 4.701655 8.713968 12.424580 6.547428 7.723587 27 C 4.970653 8.055277 11.063222 4.902554 6.682777 28 C 6.075740 9.988517 13.527977 7.469164 8.741914 29 C 6.288124 9.417435 12.283774 6.072176 7.833923 30 C 6.762371 10.309695 13.468969 7.269221 8.795580 31 C 8.187134 11.699645 14.728089 8.494210 10.032646 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272994 3.889419 7.435484 2.587782 2.072561 34 H 3.395221 2.302453 6.348842 3.352500 2.058586 35 H 4.378017 4.953638 6.936588 2.522884 5.184639 36 H 4.785772 3.911477 5.444615 3.097263 5.164600 37 H 3.825245 4.606208 7.062937 3.842025 5.932258 38 H 5.199046 4.597064 6.386038 0.976439 2.440790 39 H 6.456633 4.490666 4.496179 2.321715 3.855015 40 H 6.931662 2.570471 2.607492 5.836680 5.199619 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850908 3.408412 6.088299 4.873189 2.131038 43 H 2.446998 6.809606 11.099116 6.173006 6.681563 44 H 8.000526 6.350294 7.067630 4.610712 3.128576 45 H 4.433103 8.685799 12.660780 7.042571 7.965604 46 H 4.898828 7.437310 10.140936 3.976945 6.031749 47 H 6.776344 10.845250 14.520876 8.507258 9.645857 48 H 7.111679 9.897033 12.404837 6.229634 8.143597 6 7 8 9 10 6 N 0.000000 7 N 5.083136 0.000000 8 N 6.952941 2.253224 0.000000 9 N 7.606586 10.681255 12.678811 0.000000 10 C 3.224168 2.970456 4.485743 10.370030 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572227 2.424718 3.605066 10.414133 1.545752 13 C 4.664690 3.411212 4.380824 11.812128 1.533402 14 C 3.019107 5.375733 7.006758 10.087151 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552637 16 C 5.515478 4.292293 4.646099 12.912486 2.575000 17 C 5.490906 3.698250 4.703213 12.204538 2.546234 18 C 1.376119 5.980596 7.747651 6.861637 4.431533 19 C 6.845332 5.212911 5.189187 14.208945 3.864438 20 C 6.825958 4.722364 5.238301 13.557955 3.841315 21 C 6.045943 2.196891 1.322757 12.266099 3.592383 22 C 2.313537 6.461600 7.933200 7.770891 4.805644 23 C 7.387939 5.367774 5.444548 14.479839 4.329657 24 C 2.451807 6.695906 8.596749 5.392258 5.540075 25 C 6.392528 1.322913 1.352326 11.723777 4.116078 26 C 3.740691 7.870484 9.662127 4.830555 6.826809 27 C 2.826851 6.505939 8.586370 4.832317 5.600750 28 C 4.874536 8.729454 10.589137 3.508878 7.925210 29 C 4.211456 7.516996 9.613744 3.510406 6.892679 30 C 5.067721 8.575638 10.571302 2.591160 7.958746 31 C 6.462399 9.707535 11.709314 1.162439 9.276185 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954647 2.728085 4.164349 9.436914 2.158644 34 H 4.049783 3.300329 3.916926 11.093583 2.193285 35 H 2.785944 5.282415 7.155233 9.300056 2.825146 36 H 4.056501 5.498392 6.956221 11.049921 2.763662 37 H 3.254024 6.380948 7.966988 10.131371 3.498595 38 H 3.777753 1.925354 4.054118 9.700618 1.932044 39 H 5.262236 3.551824 4.948274 11.501521 2.706502 40 H 7.577884 6.046854 5.739962 15.048888 4.727424 41 H 7.568123 5.301549 5.829053 13.968107 4.711478 42 H 6.396375 3.225999 2.151504 12.873563 4.000541 43 H 3.357286 7.318647 8.674083 7.742363 5.824545 44 H 7.097008 2.102349 2.148838 11.886313 4.950528 45 H 4.104014 8.277792 9.912147 5.632104 7.118157 46 H 2.444926 5.767875 7.928311 5.652853 4.819271 47 H 5.841530 9.676552 11.460769 3.490059 8.904350 48 H 4.841163 7.659331 9.816006 3.492966 7.220714 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438503 5.901750 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842505 5.822605 20 C 4.739935 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569725 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523634 24 C 4.935945 5.559445 7.037312 5.324593 3.581297 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165645 6.695184 8.331530 6.599623 4.727128 27 C 5.214505 5.811718 7.050158 5.366753 4.117581 28 C 7.356295 7.822904 9.434295 7.673185 5.973910 29 C 6.576291 7.078786 8.319423 6.637660 5.502616 30 C 7.537835 7.995411 9.434192 7.694614 6.303147 31 C 8.912041 9.317542 10.733012 9.000066 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147720 5.083965 3.426217 5.620473 6.463347 41 H 5.623712 5.711582 3.426258 5.385127 7.023323 42 H 5.082385 2.871509 3.911011 6.383691 5.610265 43 H 4.945876 5.446549 7.187401 5.796310 3.496818 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352647 6.870017 8.599411 6.907740 4.857677 46 H 4.559830 5.213279 6.203681 4.604377 3.708127 47 H 8.296549 8.725036 10.418675 8.649070 6.871381 48 H 7.039589 7.512576 8.569124 6.966247 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287552 6.816624 4.489370 4.968110 22 C 6.652307 7.287901 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790309 1.469619 9.260199 9.158668 25 C 4.868458 4.321522 7.245383 5.534887 5.046610 26 C 9.121541 9.147843 2.509727 10.486507 10.512989 27 C 8.108493 7.569871 2.479904 9.408994 8.940797 28 C 10.316315 10.141113 3.778348 11.673625 11.519063 29 C 9.428780 8.737532 3.759335 10.712053 10.097858 30 C 10.459652 9.962885 4.270505 11.781722 11.336337 31 C 11.804692 11.180048 5.699206 13.112175 12.543591 32 H 2.737067 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615738 5.466169 5.743749 34 H 2.891696 4.127453 4.771049 4.169371 5.121765 35 H 4.557348 3.838207 4.084241 5.576600 4.990204 36 H 3.362631 2.994980 5.340598 4.143310 3.838146 37 H 4.538616 4.624577 4.295115 5.499224 5.569499 38 H 4.017311 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659542 4.779514 7.089181 4.344958 5.339370 43 H 7.570611 8.327175 2.219003 8.912167 9.579553 44 H 5.755359 4.870745 7.951392 6.316566 5.500902 45 H 9.244943 9.539864 2.743336 10.612682 10.879388 46 H 7.344939 6.609486 2.665950 8.600242 7.968655 47 H 11.248124 11.171498 4.654609 12.614362 12.548304 48 H 9.768588 8.819923 4.627223 10.996821 10.146690 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034211 8.842612 0.000000 24 C 7.809763 2.537811 9.794824 0.000000 25 C 2.087964 7.656292 5.589222 7.938349 0.000000 26 C 8.860962 3.027166 11.096149 1.402481 9.063287 27 C 7.964203 3.773351 9.752125 1.402074 7.737742 28 C 9.897147 4.409801 12.199400 2.423938 9.886071 29 C 9.100119 4.955238 10.985590 2.424430 8.681749 30 C 10.010116 5.216334 12.154658 2.801100 9.716572 31 C 11.236120 6.621421 13.424525 4.229821 10.792497 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814904 6.126656 4.638944 3.869540 34 H 2.645420 4.587724 5.111642 6.034175 4.133731 35 H 6.388392 4.860808 5.730785 4.884354 6.510185 36 H 6.128440 5.779453 4.318537 6.387747 6.558242 37 H 6.990520 4.636659 5.932659 5.352266 7.578215 38 H 3.678116 5.655560 5.122435 5.609571 3.143103 39 H 4.679331 7.269671 3.373134 7.411561 4.271892 40 H 4.997363 8.505794 2.161842 9.976022 6.280264 41 H 5.756658 9.426394 2.144062 9.831602 5.516548 42 H 1.081221 6.931539 5.128252 8.198131 3.147717 43 H 7.601014 1.080641 9.813833 2.947279 8.460987 44 H 3.133524 8.476916 6.176835 8.503693 1.081383 45 H 9.019546 2.730977 11.340582 2.164020 9.448757 46 H 7.351754 4.035936 8.845526 2.145650 7.018400 47 H 10.754778 5.070999 13.190500 3.407457 10.803984 48 H 9.421952 5.897057 11.138249 3.408125 8.776273 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717669 2.451707 2.452242 1.428722 32 H 6.805451 6.136430 8.072411 7.514962 8.387777 33 H 5.721143 4.944181 6.821099 6.181751 7.024309 34 H 7.062262 6.492038 8.281283 7.799340 8.611928 35 H 6.220035 4.672110 7.159056 5.857752 7.008484 36 H 7.680652 6.352829 8.737936 7.591630 8.703934 37 H 6.509312 5.543318 7.605431 6.793200 7.734001 38 H 6.934325 5.261392 7.787771 6.336967 7.532046 39 H 8.798641 7.011781 9.683942 8.086947 9.371946 40 H 11.143496 10.233284 12.379583 11.563771 12.577494 41 H 11.211143 9.483308 12.144320 10.562406 11.853843 42 H 9.180958 8.513960 10.297793 9.706024 10.541615 43 H 2.920386 4.319168 4.255578 5.319335 5.297539 44 H 9.627781 8.152945 10.338842 8.975356 10.043375 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341313 3.261744 0.000000 34 H 9.973362 2.603377 1.780094 0.000000 35 H 8.249923 3.058834 4.249791 4.735872 0.000000 36 H 9.982308 2.499366 4.712258 4.526215 1.776515 37 H 9.042509 2.476770 4.853559 4.871830 1.774490 38 H 8.699061 4.031752 2.587880 3.459652 3.476232 39 H 10.520370 4.305858 4.524070 4.585745 3.527389 40 H 13.934699 4.492636 6.144181 4.649093 6.449379 41 H 12.998067 5.792900 6.597535 6.122850 5.550077 42 H 11.814045 4.889319 3.590347 2.545345 6.820986 43 H 6.631973 5.145994 4.654054 5.368062 5.917948 44 H 11.022270 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837741 5.915713 7.074726 6.688137 46 H 4.597401 5.567254 4.465450 5.991509 3.809957 47 H 2.673269 8.950976 7.705406 9.117835 8.180190 48 H 2.674340 8.044103 6.678957 8.328865 6.072690 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143793 4.689565 2.417420 0.000000 40 H 4.950465 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392284 7.163624 4.507817 5.346326 4.632109 43 H 6.816167 5.599041 6.648983 8.330259 9.345329 44 H 7.241570 8.324758 3.667312 4.655990 7.096516 45 H 7.994188 6.725713 7.455423 9.302789 11.180643 46 H 5.517984 4.926186 4.358797 5.995191 9.476973 47 H 9.725446 8.521577 8.815303 10.740899 13.282385 48 H 7.835173 7.203324 6.429914 8.063313 11.906435 41 42 43 44 45 41 H 0.000000 42 H 6.217331 0.000000 43 H 10.471577 7.594981 0.000000 44 H 5.780934 4.164694 9.283712 0.000000 45 H 11.649247 9.216804 2.258565 10.095859 0.000000 46 H 8.464602 7.965480 4.788844 7.408614 4.295500 47 H 13.195290 11.108158 4.705749 11.263797 2.454264 48 H 10.506709 10.117288 6.341163 8.950912 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321016066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3534 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3556 3038. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000484 -0.000002326 -0.000001543 2 9 0.000000330 -0.000001736 -0.000000378 3 9 -0.000000205 0.000000983 0.000000241 4 8 -0.000000238 0.000001158 0.000000490 5 7 0.000000173 -0.000000730 0.000002103 6 7 0.000000099 -0.000000182 -0.000001013 7 7 -0.000000313 0.000000215 0.000002978 8 7 -0.000000091 -0.000000679 0.000003942 9 7 -0.000000340 0.000001864 -0.000000474 10 6 -0.000000021 0.000000064 0.000000125 11 6 0.000000105 -0.000000288 -0.000001169 12 6 0.000000088 -0.000000954 0.000001025 13 6 -0.000000060 0.000000269 0.000000207 14 6 -0.000000062 0.000000793 -0.000002048 15 6 0.000000254 -0.000000775 -0.000001342 16 6 0.000000176 -0.000000613 -0.000000005 17 6 -0.000000291 0.000001442 0.000000404 18 6 0.000000208 -0.000000846 -0.000001249 19 6 0.000000055 -0.000000403 -0.000000054 20 6 -0.000000313 0.000001695 0.000000449 21 6 0.000000163 -0.000001475 0.000003012 22 6 0.000000478 -0.000002055 -0.000001595 23 6 -0.000000147 0.000000761 0.000000214 24 6 0.000000052 -0.000000318 -0.000001091 25 6 -0.000000121 0.000000127 0.000003919 26 6 0.000000185 -0.000000946 -0.000001336 27 6 -0.000000150 0.000000892 -0.000000640 28 6 0.000000120 -0.000000420 -0.000001101 29 6 -0.000000342 0.000001472 -0.000000574 30 6 -0.000000169 0.000000797 -0.000000730 31 6 -0.000000045 0.000001443 -0.000000684 32 1 0.000000243 -0.000001024 -0.000001489 33 1 0.000000145 -0.000001099 0.000001066 34 1 0.000000299 -0.000001867 0.000000778 35 1 -0.000000182 0.000001520 -0.000001814 36 1 -0.000000126 0.000001140 -0.000002059 37 1 0.000000051 0.000000516 -0.000003016 38 1 -0.000000254 0.000001094 0.000001357 39 1 -0.000000428 0.000002151 0.000000604 40 1 0.000000216 -0.000001127 -0.000000222 41 1 -0.000000499 0.000002591 0.000000674 42 1 0.000000246 -0.000002265 0.000002793 43 1 0.000000578 -0.000002797 -0.000001642 44 1 -0.000000388 0.000000879 0.000004625 45 1 0.000000424 -0.000001878 -0.000001611 46 1 -0.000000215 0.000001408 -0.000000527 47 1 0.000000241 -0.000000891 -0.000001333 48 1 -0.000000412 0.000002421 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004625 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000029 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= -9.87D-11 DEPred=-4.56D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-7.91503950D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80139 0.19861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 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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=-2.370891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709277 2.571366 2 9 0 -3.564333 -1.101375 1.742725 3 9 0 -7.000657 -1.092416 -1.427738 4 8 0 -0.861640 0.273325 -1.259789 5 7 0 -2.120092 2.033936 0.719859 6 7 0 1.546553 -1.026235 0.237136 7 7 0 -1.816551 2.732713 -0.393800 8 7 0 -3.499011 3.732987 0.722354 9 7 0 8.638066 0.955711 -1.671395 10 6 0 -1.551097 -0.214867 -0.139026 11 6 0 -0.886725 -1.567969 0.262914 12 6 0 -1.421551 0.801591 1.018290 13 6 0 -3.028170 -0.455075 -0.473507 14 6 0 -0.802805 -2.519058 -0.932058 15 6 0 0.476093 -1.389260 0.874512 16 6 0 -3.962145 -0.883084 0.470042 17 6 0 -3.505826 -0.255422 -1.770190 18 6 0 2.646858 -0.972235 1.061828 19 6 0 -5.298109 -1.104222 0.181645 20 6 0 -4.838134 -0.464456 -2.111028 21 6 0 -3.125334 2.640827 1.368294 22 6 0 2.399014 -1.310571 2.369017 23 6 0 -5.713733 -0.885734 -1.123066 24 6 0 3.941205 -0.567678 0.495453 25 6 0 -2.673253 3.739745 -0.348563 26 6 0 5.121320 -0.598924 1.252622 27 6 0 4.005404 -0.136992 -0.837289 28 6 0 6.329458 -0.207895 0.701067 29 6 0 5.208886 0.255677 -1.400050 30 6 0 6.380259 0.223342 -0.632138 31 6 0 7.625026 0.627067 -1.205555 32 1 0 -1.531942 -2.012257 1.027370 33 1 0 -0.362454 1.029544 1.164167 34 1 0 -1.834802 0.404888 1.945659 35 1 0 -0.143715 -2.105462 -1.696709 36 1 0 -1.792613 -2.678751 -1.367347 37 1 0 -0.405890 -3.486465 -0.613699 38 1 0 -1.052404 1.228921 -1.322063 39 1 0 -2.797167 0.066027 -2.525144 40 1 0 -5.986652 -1.434899 0.949974 41 1 0 -5.197084 -0.306519 -3.121711 42 1 0 -3.540219 2.262364 2.292240 43 1 0 3.081814 -1.342840 3.205992 44 1 0 -2.693189 4.502176 -1.115173 45 1 0 5.103100 -0.938041 2.283136 46 1 0 3.093003 -0.114389 -1.422592 47 1 0 7.237091 -0.236672 1.294411 48 1 0 5.248622 0.589014 -2.431669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603975 4.267253 6.291342 0.000000 5 N 5.065635 3.600315 6.181114 2.932995 0.000000 6 N 2.560129 5.328565 8.708099 3.119140 4.800203 7 N 5.924181 4.724374 6.524998 2.776758 1.349319 8 N 7.146100 4.941304 6.337897 4.780573 2.188195 9 N 9.347199 12.836914 15.774152 9.533073 11.073330 10 C 3.855037 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663284 2.955943 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905840 14 C 3.915610 4.097600 6.379214 2.812165 5.019345 15 C 1.747907 4.142670 7.828810 3.018106 4.299112 16 C 5.222583 1.351158 3.588586 3.733996 3.458984 17 C 6.249031 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249735 9.964283 4.387583 5.646044 19 C 6.528530 2.333015 2.342845 4.863911 4.498611 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946993 3.786423 6.064077 4.199548 1.341379 22 C 1.711330 5.999792 10.139860 5.129213 5.858990 23 C 7.487972 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627163 11.121976 5.182227 6.599854 25 C 7.065183 5.348267 6.575776 4.016011 2.087414 26 C 4.701655 8.713968 12.424580 6.547430 7.723590 27 C 4.970653 8.055273 11.063221 4.902549 6.682765 28 C 6.075740 9.988517 13.527977 7.469165 8.741914 29 C 6.288124 9.417431 12.283773 6.072172 7.833909 30 C 6.762371 10.309693 13.468969 7.269219 8.795573 31 C 8.187134 11.699642 14.728089 8.494208 10.032638 32 H 2.769452 2.339242 6.064693 3.302164 4.100264 33 H 3.272997 3.889419 7.435485 2.587783 2.072561 34 H 3.395224 2.302452 6.348841 3.352500 2.058586 35 H 4.378015 4.953637 6.936589 2.522884 5.184639 36 H 4.785771 3.911477 5.444615 3.097262 5.164600 37 H 3.825242 4.606208 7.062937 3.842025 5.932258 38 H 5.199048 4.597064 6.386039 0.976439 2.440789 39 H 6.456634 4.490666 4.496179 2.321715 3.855015 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850911 3.408415 6.088302 4.873190 2.131038 43 H 2.446998 6.809605 11.099116 6.173007 6.681564 44 H 8.000529 6.350296 7.067634 4.610712 3.128576 45 H 4.433103 8.685800 12.660780 7.042574 7.965613 46 H 4.898828 7.437305 10.140934 3.976937 6.031729 47 H 6.776344 10.845250 14.520877 8.507260 9.645861 48 H 7.111679 9.897028 12.404835 6.229628 8.143578 6 7 8 9 10 6 N 0.000000 7 N 5.083132 0.000000 8 N 6.952937 2.253224 0.000000 9 N 7.606587 10.681246 12.678799 0.000000 10 C 3.224167 2.970455 4.485743 10.370027 0.000000 11 C 2.492986 4.448788 5.927500 10.041521 1.560074 12 C 3.572224 2.424718 3.605066 10.414128 1.545752 13 C 4.664690 3.411212 4.380826 11.812126 1.533402 14 C 3.019109 5.375732 7.006759 10.087154 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515477 4.292293 4.646102 12.912484 2.575000 17 C 5.490905 3.698250 4.703215 12.204537 2.546234 18 C 1.376119 5.980594 7.747648 6.861637 4.431533 19 C 6.845331 5.212912 5.189191 14.208943 3.864438 20 C 6.825958 4.722364 5.238304 13.557954 3.841315 21 C 6.045940 2.196891 1.322757 12.266088 3.592384 22 C 2.313537 6.461601 7.933200 7.770890 4.805645 23 C 7.387938 5.367775 5.444553 14.479838 4.329657 24 C 2.451807 6.695902 8.596744 5.392259 5.540074 25 C 6.392524 1.322913 1.352326 11.723766 4.116078 26 C 3.740691 7.870487 9.662129 4.830555 6.826810 27 C 2.826852 6.505925 8.586354 4.832317 5.600745 28 C 4.874535 8.729455 10.589136 3.508878 7.925211 29 C 4.211456 7.516982 9.613727 3.510406 6.892675 30 C 5.067721 8.575631 10.571293 2.591160 7.958744 31 C 6.462399 9.707526 11.709303 1.162439 9.276183 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954643 2.728085 4.164348 9.436907 2.158644 34 H 4.049781 3.300329 3.916926 11.093578 2.193285 35 H 2.785946 5.282414 7.155233 9.300059 2.825146 36 H 4.056501 5.498392 6.956222 11.049924 2.763662 37 H 3.254026 6.380948 7.966989 10.131377 3.498595 38 H 3.777751 1.925353 4.054118 9.700613 1.932045 39 H 5.262236 3.551824 4.948275 11.501521 2.706502 40 H 7.577883 6.046855 5.739966 15.048886 4.727424 41 H 7.568123 5.301550 5.829056 13.968107 4.711478 42 H 6.396372 3.225999 2.151504 12.873553 4.000542 43 H 3.357286 7.318648 8.674084 7.742363 5.824546 44 H 7.097004 2.102349 2.148838 11.886300 4.950528 45 H 4.104013 8.277801 9.912157 5.632104 7.118159 46 H 2.444927 5.767853 7.928287 5.652853 4.819264 47 H 5.841529 9.676556 11.460773 3.490059 8.904351 48 H 4.841163 7.659310 9.815982 3.492966 7.220708 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438502 5.901750 4.274157 2.218382 19 C 4.436438 4.399977 2.450151 4.842505 5.822604 20 C 4.739935 4.802973 2.440806 4.679235 6.165203 21 C 4.893588 2.531437 3.603648 6.108205 5.427310 22 C 3.911266 4.569727 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935945 5.559442 7.037311 5.324593 3.581296 25 C 5.633597 3.473874 4.211662 6.558327 6.141741 26 C 6.165645 6.695186 8.331531 6.599621 4.727128 27 C 5.214505 5.811708 7.050155 5.366758 4.117582 28 C 7.356295 7.822904 9.434296 7.673184 5.973910 29 C 6.576291 7.078777 8.319420 6.637665 5.502616 30 C 7.537835 7.995406 9.434191 7.694616 6.303147 31 C 8.912041 9.317537 10.733011 9.000069 7.713592 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576368 34 H 2.760914 1.090029 2.831259 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620473 6.463346 41 H 5.623712 5.711582 3.426258 5.385127 7.023323 42 H 5.082386 2.871509 3.911014 6.383692 5.610265 43 H 4.945876 5.446550 7.187402 5.796310 3.496818 44 H 6.481442 4.456799 5.009819 7.273569 6.979413 45 H 6.352646 6.870023 8.599412 6.907735 4.857676 46 H 4.559831 5.213264 6.203676 4.604386 3.708127 47 H 8.296548 8.725039 10.418676 8.649068 6.871380 48 H 7.039590 7.512564 8.569120 6.966255 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731629 4.287554 6.816622 4.489374 4.968113 22 C 6.652307 7.287901 1.372822 8.004553 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909681 7.790309 1.469619 9.260198 9.158667 25 C 4.868460 4.321524 7.245380 5.534890 5.046613 26 C 9.121541 9.147843 2.509727 10.486507 10.512990 27 C 8.108490 7.569869 2.479904 9.408991 8.940795 28 C 10.316314 10.141114 3.778347 11.673625 11.519063 29 C 9.428776 8.737530 3.759335 10.712051 10.097856 30 C 10.459651 9.962884 4.270504 11.781721 11.336337 31 C 11.804690 11.180048 5.699206 13.112174 12.543591 32 H 2.737066 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615736 5.466169 5.743749 34 H 2.891695 4.127453 4.771048 4.169371 5.121765 35 H 4.557348 3.838208 4.084241 5.576601 4.990204 36 H 3.362631 2.994980 5.340598 4.143311 3.838146 37 H 4.538616 4.624577 4.295115 5.499224 5.569499 38 H 4.017312 2.902305 4.920626 5.072544 4.221581 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659545 4.779516 7.089179 4.344962 5.339373 43 H 7.570611 8.327176 2.219003 8.912167 9.579553 44 H 5.755360 4.870746 7.951390 6.316569 5.500904 45 H 9.244944 9.539865 2.743335 10.612683 10.879389 46 H 7.344935 6.609482 2.665950 8.600239 7.968653 47 H 11.248125 11.171499 4.654609 12.614362 12.548305 48 H 9.768583 8.819920 4.627223 10.996817 10.146687 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034214 8.842611 0.000000 24 C 7.809759 2.537811 9.794824 0.000000 25 C 2.087964 7.656293 5.589225 7.938344 0.000000 26 C 8.860964 3.027166 11.096149 1.402481 9.063289 27 C 7.964189 3.773350 9.752123 1.402074 7.737726 28 C 9.897146 4.409801 12.199400 2.423938 9.886071 29 C 9.100104 4.955238 10.985588 2.424430 8.681732 30 C 10.010108 5.216333 12.154657 2.801100 9.716563 31 C 11.236110 6.621421 13.424524 4.229821 10.792486 32 H 4.930144 4.212457 4.835369 5.685515 6.023397 33 H 3.204904 3.814905 6.126656 4.638941 3.869540 34 H 2.645420 4.587726 5.111641 6.034173 4.133731 35 H 6.388392 4.860807 5.730785 4.884355 6.510185 36 H 6.128441 5.779452 4.318537 6.387747 6.558243 37 H 6.990521 4.636658 5.932659 5.352267 7.578215 38 H 3.678116 5.655562 5.122436 5.609569 3.143103 39 H 4.679332 7.269672 3.373134 7.411561 4.271893 40 H 4.997366 8.505794 2.161842 9.976021 6.280267 41 H 5.756661 9.426395 2.144062 9.831602 5.516550 42 H 1.081222 6.931539 5.128255 8.198126 3.147717 43 H 7.601015 1.080641 9.813833 2.947278 8.460988 44 H 3.133524 8.476917 6.176838 8.503688 1.081383 45 H 9.019554 2.730977 11.340582 2.164020 9.448766 46 H 7.351733 4.035935 8.845523 2.145650 7.018376 47 H 10.754781 5.070999 13.190500 3.407457 10.803989 48 H 9.421932 5.897056 11.138247 3.408125 8.776249 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387777 33 H 5.721145 4.944170 6.821099 6.181740 7.024304 34 H 7.062265 6.492030 8.281284 7.799332 8.611924 35 H 6.220032 4.672116 7.159055 5.857758 7.008486 36 H 7.680650 6.352834 8.737935 7.591635 8.703937 37 H 6.509309 5.543327 7.605429 6.793209 7.734005 38 H 6.934327 5.261383 7.787772 6.336958 7.532043 39 H 8.798642 7.011779 9.683943 8.086945 9.371945 40 H 11.143495 10.233282 12.379582 11.563768 12.577493 41 H 11.211144 9.483307 12.144321 10.562405 11.853843 42 H 9.180960 8.513947 10.297792 9.706010 10.541607 43 H 2.920386 4.319167 4.255578 5.319334 5.297538 44 H 9.627783 8.152929 10.338842 8.975338 10.043366 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341307 3.261743 0.000000 34 H 9.973358 2.603377 1.780094 0.000000 35 H 8.249926 3.058834 4.249791 4.735872 0.000000 36 H 9.982311 2.499366 4.712257 4.526215 1.776515 37 H 9.042514 2.476770 4.853558 4.871830 1.774490 38 H 8.699057 4.031752 2.587881 3.459652 3.476232 39 H 10.520370 4.305858 4.524070 4.585745 3.527390 40 H 13.934697 4.492635 6.144181 4.649092 6.449379 41 H 12.998067 5.792899 6.597535 6.122849 5.550078 42 H 11.814036 4.889321 3.590346 2.545345 6.820987 43 H 6.631972 5.145994 4.654055 5.368063 5.917947 44 H 11.022259 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837739 5.915721 7.074732 6.688132 46 H 4.597401 5.567256 4.465432 5.991497 3.809968 47 H 2.673269 8.950975 7.705410 9.117838 8.180187 48 H 2.674341 8.044104 6.678942 8.328854 6.072699 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143792 4.689565 2.417421 0.000000 40 H 4.950465 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392286 7.163626 4.507817 5.346328 4.632113 43 H 6.816166 5.599039 6.648985 8.330260 9.345328 44 H 7.241570 8.324757 3.667312 4.655990 7.096519 45 H 7.994183 6.725704 7.455429 9.302791 11.180643 46 H 5.517993 4.926201 4.358783 5.995187 9.476969 47 H 9.725444 8.521572 8.815306 10.740901 13.282385 48 H 7.835181 7.203336 6.429902 8.063310 11.906431 41 42 43 44 45 41 H 0.000000 42 H 6.217334 0.000000 43 H 10.471577 7.594982 0.000000 44 H 5.780937 4.164694 9.283713 0.000000 45 H 11.649248 9.216812 2.258567 10.095869 0.000000 46 H 8.464600 7.965461 4.788842 7.408589 4.295500 47 H 13.195291 11.108161 4.705749 11.263801 2.454264 48 H 10.506708 10.117269 6.341162 8.950885 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321696103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2966 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3029. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2860 1668. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000503 -0.000002333 -0.000001549 2 9 0.000000327 -0.000001750 -0.000000331 3 9 -0.000000198 0.000000981 0.000000241 4 8 -0.000000235 0.000001096 0.000000482 5 7 0.000000074 -0.000000733 0.000002224 6 7 0.000000071 -0.000000224 -0.000001042 7 7 -0.000000203 0.000000246 0.000002913 8 7 -0.000000051 -0.000000814 0.000004004 9 7 -0.000000373 0.000001836 -0.000000461 10 6 -0.000000031 0.000000043 0.000000138 11 6 0.000000107 -0.000000309 -0.000001198 12 6 0.000000111 -0.000000992 0.000001031 13 6 -0.000000048 0.000000286 0.000000183 14 6 -0.000000055 0.000000802 -0.000002063 15 6 0.000000206 -0.000000744 -0.000001341 16 6 0.000000147 -0.000000596 -0.000000053 17 6 -0.000000280 0.000001441 0.000000423 18 6 0.000000227 -0.000000839 -0.000001242 19 6 0.000000043 -0.000000410 -0.000000072 20 6 -0.000000324 0.000001695 0.000000451 21 6 0.000000114 -0.000001410 0.000003000 22 6 0.000000465 -0.000002056 -0.000001531 23 6 -0.000000133 0.000000759 0.000000255 24 6 0.000000103 -0.000000311 -0.000001068 25 6 -0.000000200 0.000000194 0.000003914 26 6 0.000000174 -0.000000924 -0.000001344 27 6 -0.000000134 0.000000879 -0.000000648 28 6 0.000000096 -0.000000423 -0.000001037 29 6 -0.000000353 0.000001459 -0.000000611 30 6 -0.000000194 0.000000794 -0.000000737 31 6 0.000000017 0.000001476 -0.000000715 32 1 0.000000258 -0.000001025 -0.000001483 33 1 0.000000159 -0.000001093 0.000001067 34 1 0.000000305 -0.000001855 0.000000760 35 1 -0.000000191 0.000001514 -0.000001805 36 1 -0.000000117 0.000001141 -0.000002053 37 1 0.000000049 0.000000520 -0.000003015 38 1 -0.000000273 0.000001134 0.000001365 39 1 -0.000000419 0.000002162 0.000000595 40 1 0.000000224 -0.000001129 -0.000000229 41 1 -0.000000504 0.000002595 0.000000664 42 1 0.000000281 -0.000002239 0.000002718 43 1 0.000000575 -0.000002795 -0.000001645 44 1 -0.000000381 0.000000879 0.000004616 45 1 0.000000430 -0.000001855 -0.000001609 46 1 -0.000000221 0.000001395 -0.000000550 47 1 0.000000249 -0.000000871 -0.000001331 48 1 -0.000000399 0.000002402 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004616 RMS 0.000001253 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 0.000000024 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= 6.37D-12 DEPred=-2.37D-12 R=-2.69D+00 Trust test=-2.69D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.12678145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 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1.14110 0.00000 0.00000 0.00000 0.00000 1.14110 D48 -3.09023 0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 -0.00000 0.00000 -0.00000 -0.00000 0.05674 D50 1.13268 -0.00000 0.00000 0.00000 0.00000 1.13269 D51 -2.00353 -0.00000 0.00000 0.00000 0.00000 -2.00353 D52 -0.97995 0.00000 0.00000 -0.00000 -0.00000 -0.97995 D53 2.16702 -0.00000 0.00000 -0.00000 -0.00000 2.16702 D54 1.12570 -0.00000 0.00000 -0.00000 -0.00000 1.12569 D55 -0.97618 -0.00000 0.00000 -0.00000 -0.00000 -0.97618 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.06771 0.00000 0.00000 -0.00000 -0.00000 -1.06771 D58 3.11360 0.00000 0.00000 -0.00000 -0.00000 3.11360 D59 1.02361 0.00000 0.00000 -0.00000 -0.00000 1.02361 D60 -3.11752 -0.00000 0.00000 -0.00000 -0.00000 -3.11752 D61 1.06379 -0.00000 0.00000 -0.00000 -0.00000 1.06379 D62 -1.02620 -0.00000 0.00000 -0.00000 -0.00000 -1.02620 D63 1.92719 -0.00000 0.00000 -0.00002 -0.00002 1.92717 D64 -1.24111 -0.00000 0.00000 -0.00002 -0.00002 -1.24113 D65 -2.17870 -0.00000 0.00000 -0.00002 -0.00002 -2.17872 D66 0.93619 -0.00000 0.00000 -0.00002 -0.00002 0.93617 D67 -0.11111 -0.00000 0.00000 -0.00002 -0.00002 -0.11113 D68 3.00378 -0.00000 0.00000 -0.00002 -0.00002 3.00376 D69 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D70 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D71 3.13620 -0.00000 0.00000 0.00000 0.00000 3.13621 D72 -0.00475 0.00000 0.00000 0.00000 0.00000 -0.00475 D73 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D74 0.00735 -0.00000 0.00000 0.00000 0.00000 0.00735 D75 0.00382 0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12921 -0.00000 0.00000 -0.00000 -0.00000 -3.12921 D77 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D78 0.00290 0.00000 0.00000 -0.00000 -0.00000 0.00290 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D81 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D84 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D86 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13559 D87 3.13901 0.00000 0.00000 0.00000 0.00000 3.13902 D88 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D89 -3.04734 -0.00000 0.00000 -0.00005 -0.00005 -3.04739 D90 0.09483 -0.00000 0.00000 -0.00005 -0.00005 0.09478 D91 0.09874 -0.00000 0.00000 -0.00005 -0.00005 0.09869 D92 -3.04227 -0.00000 0.00000 -0.00005 -0.00005 -3.04232 D93 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01224 D103 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 0.00000 -0.00001 -0.00001 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 0.00001 0.00001 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.073792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709254 2.571365 2 9 0 -3.564336 -1.101394 1.742716 3 9 0 -7.000650 -1.092419 -1.427757 4 8 0 -0.861641 0.273350 -1.259776 5 7 0 -2.120110 2.033935 0.719883 6 7 0 1.546559 -1.026232 0.237131 7 7 0 -1.816568 2.732726 -0.393766 8 7 0 -3.499050 3.732969 0.722382 9 7 0 8.638085 0.955656 -1.671413 10 6 0 -1.551099 -0.214857 -0.139020 11 6 0 -0.886720 -1.567959 0.262908 12 6 0 -1.421561 0.801591 1.018306 13 6 0 -3.028169 -0.455069 -0.473508 14 6 0 -0.802795 -2.519036 -0.932073 15 6 0 0.476097 -1.389249 0.874508 16 6 0 -3.962145 -0.883091 0.470034 17 6 0 -3.505822 -0.255405 -1.770190 18 6 0 2.646862 -0.972225 1.061826 19 6 0 -5.298107 -1.104233 0.181631 20 6 0 -4.838128 -0.464441 -2.111034 21 6 0 -3.125366 2.640807 1.368315 22 6 0 2.399014 -1.310550 2.369017 23 6 0 -5.713728 -0.885734 -1.123079 24 6 0 3.941212 -0.567679 0.495449 25 6 0 -2.673283 3.739747 -0.348527 26 6 0 5.121316 -0.598865 1.252637 27 6 0 4.005426 -0.137065 -0.837315 28 6 0 6.329457 -0.207850 0.701079 29 6 0 5.208910 0.255591 -1.400080 30 6 0 6.380272 0.223313 -0.632149 31 6 0 7.625043 0.627024 -1.205570 32 1 0 -1.531935 -2.012259 1.027359 33 1 0 -0.362466 1.029551 1.164186 34 1 0 -1.834812 0.404879 1.945671 35 1 0 -0.143711 -2.105429 -1.696722 36 1 0 -1.792603 -2.678734 -1.367361 37 1 0 -0.405872 -3.486443 -0.613725 38 1 0 -1.052409 1.228945 -1.322042 39 1 0 -2.797162 0.066056 -2.525139 40 1 0 -5.986650 -1.434921 0.949955 41 1 0 -5.197076 -0.306495 -3.121717 42 1 0 -3.540253 2.262331 2.292255 43 1 0 3.081812 -1.342819 3.205993 44 1 0 -2.693221 4.502185 -1.115130 45 1 0 5.103086 -0.937921 2.283172 46 1 0 3.093033 -0.114506 -1.422634 47 1 0 7.237081 -0.236581 1.294439 48 1 0 5.248657 0.588872 -2.431716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603964 4.267252 6.291342 0.000000 5 N 5.065617 3.600314 6.181110 2.932994 0.000000 6 N 2.560129 5.328572 8.708101 3.119145 4.800222 7 N 5.924163 4.724375 6.524996 2.776759 1.349319 8 N 7.146084 4.941296 6.337876 4.780569 2.188195 9 N 9.347201 12.836932 15.774157 9.533088 11.073380 10 C 3.855027 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094696 6.361182 2.389480 3.834543 12 C 3.663268 2.955944 6.379399 2.404622 1.447652 13 C 5.009698 2.369991 4.134902 2.417159 2.905837 14 C 3.915619 4.097599 6.379212 2.812165 5.019345 15 C 1.747908 4.142673 7.828811 3.018103 4.299115 16 C 5.222581 1.351158 3.588586 3.733996 3.458982 17 C 6.249026 3.613811 3.609941 2.744413 3.655371 18 C 2.535927 6.249742 9.964285 4.387583 5.646056 19 C 6.528530 2.333015 2.342845 4.863910 4.498608 20 C 7.393880 4.108485 2.353237 4.132969 4.652267 21 C 5.946978 3.786415 6.064061 4.199544 1.341379 22 C 1.711330 5.999795 10.139860 5.129205 5.858985 23 C 7.487971 3.588757 1.338551 4.990482 4.983478 24 C 3.976784 7.627173 11.121979 5.182232 6.599878 25 C 7.065166 5.348263 6.575764 4.016009 2.087414 26 C 4.701655 8.713969 12.424580 6.547423 7.723582 27 C 4.970654 8.055295 11.063229 4.902575 6.682836 28 C 6.075740 9.988522 13.527977 7.469163 8.741919 29 C 6.288125 9.417453 12.283781 6.072198 7.833983 30 C 6.762372 10.309707 13.468973 7.269231 8.795615 31 C 8.187136 11.699659 14.728094 8.494223 10.032685 32 H 2.769454 2.339244 6.064697 3.302164 4.100265 33 H 3.272979 3.889420 7.435484 2.587781 2.072560 34 H 3.395209 2.302455 6.348843 3.352500 2.058586 35 H 4.378025 4.953635 6.936581 2.522882 5.184637 36 H 4.785777 3.911473 5.444612 3.097267 5.164600 37 H 3.825258 4.606210 7.062939 3.842024 5.932259 38 H 5.199033 4.597064 6.386038 0.976439 2.440789 39 H 6.456628 4.490666 4.496179 2.321715 3.855012 40 H 6.931662 2.570470 2.607493 5.836679 5.199617 41 H 8.349396 5.192342 2.596162 4.753845 5.450066 42 H 5.850897 3.408404 6.088283 4.873185 2.131038 43 H 2.446997 6.809607 11.099117 6.172999 6.681557 44 H 8.000512 6.350293 7.067622 4.610711 3.128576 45 H 4.433104 8.685794 12.660778 7.042557 7.965573 46 H 4.898830 7.437335 10.140946 3.976983 6.031835 47 H 6.776344 10.845250 14.520874 8.507251 9.645848 48 H 7.111680 9.897057 12.404846 6.229666 8.143680 6 7 8 9 10 6 N 0.000000 7 N 5.083150 0.000000 8 N 6.952958 2.253224 0.000000 9 N 7.606587 10.681298 12.678871 0.000000 10 C 3.224175 2.970457 4.485739 10.370044 0.000000 11 C 2.492986 4.448790 5.927497 10.041521 1.560074 12 C 3.572241 2.424718 3.605066 10.414164 1.545752 13 C 4.664695 3.411212 4.380815 11.812138 1.533402 14 C 3.019101 5.375734 7.006752 10.087137 2.549144 15 C 1.297660 4.884210 6.485526 8.865571 2.552637 16 C 5.515483 4.292293 4.646089 12.912497 2.575000 17 C 5.490908 3.698249 4.703200 12.204545 2.546233 18 C 1.376119 5.980604 7.747665 6.861638 4.431537 19 C 6.845336 5.212911 5.189175 14.208954 3.864437 20 C 6.825959 4.722362 5.238285 13.557960 3.841314 21 C 6.045960 2.196891 1.322757 12.266151 3.592380 22 C 2.313537 6.461593 7.933199 7.770893 4.805641 23 C 7.387941 5.367774 5.444533 14.479845 4.329656 24 C 2.451807 6.695925 8.596776 5.392260 5.540082 25 C 6.392544 1.322913 1.352326 11.723832 4.116076 26 C 3.740693 7.870475 9.662125 4.830556 6.826807 27 C 2.826849 6.506001 8.586441 4.832317 5.600771 28 C 4.874537 8.729456 10.589148 3.508879 7.925212 29 C 4.211454 7.517062 9.613822 3.510406 6.892701 30 C 5.067721 8.575673 10.571350 2.591161 7.958758 31 C 6.462399 9.707576 11.709369 1.162439 9.276199 32 H 3.327737 4.961400 6.080312 10.932575 2.142769 33 H 2.954665 2.728083 4.164351 9.436949 2.158644 34 H 4.049797 3.300329 3.916926 11.093612 2.193286 35 H 2.785941 5.282413 7.155225 9.300044 2.825144 36 H 4.056497 5.498396 6.956214 11.049909 2.763664 37 H 3.254010 6.380949 7.966984 10.131343 3.498595 38 H 3.777761 1.925354 4.054115 9.700641 1.932045 39 H 5.262238 3.551822 4.948261 11.501527 2.706502 40 H 7.577888 6.046854 5.739950 15.048897 4.727424 41 H 7.568123 5.301547 5.829036 13.968109 4.711478 42 H 6.396393 3.225999 2.151504 12.873616 4.000536 43 H 3.357286 7.318638 8.674081 7.742367 5.824541 44 H 7.097023 2.102349 2.148838 11.886371 4.950527 45 H 4.104018 8.277757 9.912114 5.632104 7.118146 46 H 2.444922 5.767970 7.928411 5.652853 4.819305 47 H 5.841531 9.676538 11.460762 3.490060 8.904346 48 H 4.841161 7.659423 9.816112 3.492966 7.220742 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157560 3.097308 1.394913 3.824096 4.485285 17 C 3.565948 3.638282 1.396210 3.623923 4.912811 18 C 3.671426 4.438512 5.901753 4.274154 2.218382 19 C 4.436439 4.399977 2.450151 4.842503 5.822606 20 C 4.739935 4.802972 2.440806 4.679233 6.165202 21 C 4.893585 2.531437 3.603638 6.108200 5.427314 22 C 3.911266 4.569722 6.185961 4.754915 2.436670 23 C 5.068175 5.084809 2.796361 5.178939 6.523634 24 C 4.935945 5.559462 7.037317 5.324586 3.581296 25 C 5.633596 3.473874 4.211656 6.558324 6.141743 26 C 6.165647 6.695180 8.331529 6.599630 4.727129 27 C 5.214502 5.811763 7.050173 5.366727 4.117580 28 C 7.356296 7.822908 9.434296 7.673187 5.973911 29 C 6.576288 7.078832 8.319438 6.637634 5.502615 30 C 7.537835 7.995437 9.434201 7.694602 6.303147 31 C 8.912041 9.317572 10.733022 9.000053 7.713593 32 H 1.094573 2.816028 2.629859 2.151242 2.108007 33 H 2.798965 1.093128 3.462963 4.144956 2.576372 34 H 2.760917 1.090029 2.831261 4.230337 3.115539 35 H 2.163581 4.177923 3.541192 1.090941 2.740127 36 H 2.170765 4.235769 2.696347 1.093023 3.440312 37 H 2.163395 4.699190 4.010653 1.093056 2.718626 38 H 3.219036 2.407516 2.731216 3.776473 3.743809 39 H 3.754065 3.871601 2.129349 3.632914 4.938597 40 H 5.147720 5.083964 3.426217 5.620470 6.463348 41 H 5.623713 5.711580 3.426257 5.385125 7.023322 42 H 5.082383 2.871509 3.911002 6.383686 5.610269 43 H 4.945875 5.446544 7.187399 5.796314 3.496817 44 H 6.481442 4.456800 5.009814 7.273566 6.979415 45 H 6.352652 6.869993 8.599403 6.907761 4.857680 46 H 4.559825 5.213346 6.203704 4.604334 3.708124 47 H 8.296551 8.725029 10.418672 8.649079 6.871382 48 H 7.039586 7.512637 8.569145 6.966211 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636048 6.810996 0.000000 19 C 1.384513 2.782517 7.994668 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731617 4.287541 6.816638 4.489360 4.968097 22 C 6.652307 7.287898 1.372822 8.004555 8.553536 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909688 7.790311 1.469619 9.260204 9.158669 25 C 4.868454 4.321514 7.245393 5.534881 5.046601 26 C 9.121541 9.147839 2.509727 10.486507 10.512987 27 C 8.108507 7.569881 2.479904 9.409006 8.940804 28 C 10.316317 10.141112 3.778348 11.673627 11.519062 29 C 9.428795 8.737543 3.759335 10.712065 10.097865 30 C 10.459662 9.962890 4.270505 11.781730 11.336341 31 C 11.804703 11.180055 5.699207 13.112184 12.543596 32 H 2.737070 3.848253 4.306414 3.965328 4.814163 33 H 4.134940 4.488024 3.615749 5.466169 5.743747 34 H 2.891698 4.127454 4.771059 4.169373 5.121766 35 H 4.557343 3.838200 4.084242 5.576594 4.990195 36 H 3.362627 2.994982 5.340597 4.143306 3.838146 37 H 4.538618 4.624577 4.295107 5.499226 5.569500 38 H 4.017311 2.902304 4.920629 5.072544 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865870 8.646626 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659531 4.779502 7.089197 4.344944 5.339356 43 H 7.570611 8.327172 2.219003 8.912168 9.579550 44 H 5.755355 4.870738 7.951402 6.316561 5.500893 45 H 9.244938 9.539857 2.743337 10.612679 10.879383 46 H 7.344960 6.609503 2.665950 8.600259 7.968668 47 H 11.248123 11.171493 4.654609 12.614361 12.548300 48 H 9.768608 8.819939 4.627223 10.996837 10.146701 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034198 8.842611 0.000000 24 C 7.809788 2.537811 9.794827 0.000000 25 C 2.087964 7.656288 5.589214 7.938372 0.000000 26 C 8.860960 3.027165 11.096148 1.402481 9.063280 27 C 7.964268 3.773352 9.752133 1.402074 7.737811 28 C 9.897157 4.409801 12.199401 2.423938 9.886077 29 C 9.100188 4.955240 10.985598 2.424430 8.681824 30 C 10.010159 5.216335 12.154663 2.801101 9.716615 31 C 11.236169 6.621423 13.424531 4.229822 10.792547 32 H 4.930142 4.212457 4.835373 5.685514 6.023397 33 H 3.204907 3.814900 6.126655 4.638965 3.869540 34 H 2.645420 4.587722 5.111643 6.034191 4.133731 35 H 6.388386 4.860814 5.730777 4.884350 6.510180 36 H 6.128434 5.779455 4.318534 6.387742 6.558240 37 H 6.990517 4.636663 5.932661 5.352250 7.578213 38 H 3.678114 5.655552 5.122435 5.609579 3.143101 39 H 4.679321 7.269667 3.373134 7.411562 4.271884 40 H 4.997353 8.505796 2.161842 9.976027 6.280259 41 H 5.756645 9.426392 2.144062 9.831602 5.516538 42 H 1.081222 6.931542 5.128236 8.198157 3.147717 43 H 7.601013 1.080640 9.813832 2.947280 8.460981 44 H 3.133524 8.476911 6.176827 8.503716 1.081383 45 H 9.019516 2.730975 11.340578 2.164020 9.448720 46 H 7.351845 4.035938 8.845539 2.145650 7.018501 47 H 10.754772 5.070998 13.190497 3.407457 10.803972 48 H 9.422045 5.897059 11.138261 3.408126 8.776378 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410781 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136426 8.072412 7.514958 8.387775 33 H 5.721139 4.944237 6.821104 6.181805 7.024341 34 H 7.062260 6.492079 8.281288 7.799382 8.611953 35 H 6.220045 4.672084 7.159061 5.857727 7.008474 36 H 7.680659 6.352808 8.737939 7.591609 8.703925 37 H 6.509318 5.543273 7.605428 6.793155 7.733976 38 H 6.934317 5.261429 7.787769 6.337005 7.532065 39 H 8.798637 7.011791 9.683940 8.086957 9.371950 40 H 11.143497 10.233296 12.379585 11.563782 12.577502 41 H 11.211140 9.483313 12.144318 10.562411 11.853845 42 H 9.180960 8.514022 10.297806 9.706091 10.541658 43 H 2.920384 4.319171 4.255578 5.319339 5.297541 44 H 9.627773 8.153017 10.338847 8.975435 10.043420 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341347 3.261745 0.000000 34 H 9.973390 2.603379 1.780094 0.000000 35 H 8.249913 3.058834 4.249794 4.735873 0.000000 36 H 9.982298 2.499365 4.712260 4.526216 1.776515 37 H 9.042482 2.476771 4.853561 4.871834 1.774489 38 H 8.699083 4.031753 2.587877 3.459651 3.476229 39 H 10.520376 4.305861 4.524068 4.585746 3.527382 40 H 13.934708 4.492638 6.144181 4.649094 6.449373 41 H 12.998069 5.792903 6.597532 6.122850 5.550069 42 H 11.814095 4.889317 3.590351 2.545345 6.820980 43 H 6.631976 5.145994 4.654048 5.368058 5.917955 44 H 11.022323 6.955345 4.763076 5.185874 7.106251 45 H 4.580463 6.837745 5.915685 7.074704 6.688162 46 H 4.597401 5.567249 4.465532 5.991568 3.809909 47 H 2.673270 8.950977 7.705398 9.117829 8.180203 48 H 2.674341 8.044098 6.679028 8.328920 6.072652 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977424 4.811924 0.000000 39 H 3.143797 4.689566 2.417420 0.000000 40 H 4.950460 6.148083 6.050197 4.949954 0.000000 41 H 4.505076 6.273574 4.772281 2.500856 4.298288 42 H 6.392276 7.163622 4.507814 5.346316 4.632095 43 H 6.816169 5.599045 6.648974 8.330255 9.345330 44 H 7.241570 8.324755 3.667311 4.655982 7.096512 45 H 7.994207 6.725741 7.455400 9.302781 11.180640 46 H 5.517949 4.926117 4.358861 5.995208 9.476989 47 H 9.725455 8.521585 8.815292 10.740894 13.282385 48 H 7.835142 7.203262 6.429970 8.063329 11.906450 41 42 43 44 45 41 H 0.000000 42 H 6.217316 0.000000 43 H 10.471574 7.594983 0.000000 44 H 5.780924 4.164694 9.283705 0.000000 45 H 11.649242 9.216778 2.258559 10.095821 0.000000 46 H 8.464611 7.965566 4.788848 7.408719 4.295500 47 H 13.195286 11.108156 4.705747 11.263783 2.454263 48 H 10.506717 10.117377 6.341168 8.951025 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758248 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317347086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3198 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2821 2629. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000430 -0.000002216 -0.000001586 2 9 0.000000371 -0.000001731 -0.000000376 3 9 -0.000000122 0.000000992 0.000000293 4 8 -0.000000152 0.000001035 0.000000433 5 7 -0.000000075 -0.000000727 0.000002272 6 7 0.000000253 0.000000032 -0.000001190 7 7 -0.000000019 0.000000169 0.000002646 8 7 -0.000000021 -0.000000812 0.000004172 9 7 -0.000000168 0.000001907 -0.000000519 10 6 0.000000055 0.000000110 0.000000026 11 6 0.000000039 -0.000000284 -0.000001107 12 6 0.000000171 -0.000000903 0.000001130 13 6 -0.000000129 0.000000271 0.000000132 14 6 -0.000000023 0.000000709 -0.000002135 15 6 0.000000165 -0.000000985 -0.000001171 16 6 -0.000000022 -0.000000672 -0.000000052 17 6 -0.000000304 0.000001418 0.000000441 18 6 0.000000067 -0.000000910 -0.000001325 19 6 0.000000290 -0.000000386 0.000000118 20 6 -0.000000327 0.000001686 0.000000506 21 6 0.000000058 -0.000001362 0.000003033 22 6 0.000000534 -0.000002115 -0.000001464 23 6 -0.000000275 0.000000770 0.000000024 24 6 0.000000153 -0.000000249 -0.000001075 25 6 -0.000000290 0.000000144 0.000004045 26 6 0.000000212 -0.000000997 -0.000001252 27 6 -0.000000145 0.000000936 -0.000000738 28 6 0.000000212 -0.000000389 -0.000001074 29 6 -0.000000274 0.000001485 -0.000000579 30 6 -0.000000062 0.000000840 -0.000000803 31 6 -0.000000484 0.000001314 -0.000000544 32 1 0.000000216 -0.000000945 -0.000001499 33 1 0.000000153 -0.000001107 0.000001100 34 1 0.000000298 -0.000001883 0.000000701 35 1 -0.000000193 0.000001532 -0.000001789 36 1 -0.000000101 0.000001174 -0.000002034 37 1 0.000000013 0.000000543 -0.000002972 38 1 -0.000000282 0.000001164 0.000001376 39 1 -0.000000413 0.000002137 0.000000638 40 1 0.000000165 -0.000001132 -0.000000260 41 1 -0.000000525 0.000002587 0.000000653 42 1 0.000000290 -0.000002238 0.000002654 43 1 0.000000580 -0.000002801 -0.000001658 44 1 -0.000000328 0.000000839 0.000004583 45 1 0.000000415 -0.000001875 -0.000001673 46 1 -0.000000215 0.000001401 -0.000000503 47 1 0.000000231 -0.000000887 -0.000001359 48 1 -0.000000421 0.000002412 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004583 RMS 0.000001255 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 0.000000043 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= -1.07D-10 DEPred=-1.07D-11 R= 9.95D+00 Trust test= 9.95D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -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 --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.68379080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 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0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.926128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709291 2.571363 2 9 0 -3.564330 -1.101369 1.742728 3 9 0 -7.000662 -1.092414 -1.427727 4 8 0 -0.861640 0.273314 -1.259797 5 7 0 -2.120082 2.033936 0.719848 6 7 0 1.546550 -1.026236 0.237136 7 7 0 -1.816543 2.732707 -0.393814 8 7 0 -3.498990 3.732996 0.722347 9 7 0 8.638058 0.955736 -1.671384 10 6 0 -1.551097 -0.214871 -0.139031 11 6 0 -0.886728 -1.567973 0.262914 12 6 0 -1.421545 0.801589 1.018282 13 6 0 -3.028171 -0.455077 -0.473508 14 6 0 -0.802810 -2.519067 -0.932054 15 6 0 0.476090 -1.389266 0.874512 16 6 0 -3.962144 -0.883081 0.470045 17 6 0 -3.505829 -0.255429 -1.770190 18 6 0 2.646855 -0.972240 1.061828 19 6 0 -5.298110 -1.104217 0.181652 20 6 0 -4.838139 -0.464460 -2.111024 21 6 0 -3.125317 2.640836 1.368288 22 6 0 2.399013 -1.310584 2.369015 23 6 0 -5.713736 -0.885734 -1.123059 24 6 0 3.941201 -0.567677 0.495455 25 6 0 -2.673238 3.739746 -0.348574 26 6 0 5.121319 -0.598938 1.252619 27 6 0 4.005397 -0.136971 -0.837280 28 6 0 6.329456 -0.207902 0.701067 29 6 0 5.208877 0.255705 -1.400040 30 6 0 6.380253 0.223355 -0.632132 31 6 0 7.625019 0.627087 -1.205547 32 1 0 -1.531947 -2.012257 1.027371 33 1 0 -0.362447 1.029539 1.164157 34 1 0 -1.834797 0.404890 1.945653 35 1 0 -0.143717 -2.105478 -1.696705 36 1 0 -1.792618 -2.678757 -1.367345 37 1 0 -0.405901 -3.486475 -0.613691 38 1 0 -1.052402 1.228911 -1.322075 39 1 0 -2.797171 0.066016 -2.525147 40 1 0 -5.986652 -1.434890 0.949983 41 1 0 -5.197091 -0.306527 -3.121707 42 1 0 -3.540198 2.262379 2.292238 43 1 0 3.081813 -1.342857 3.205989 44 1 0 -2.693173 4.502174 -1.115187 45 1 0 5.103101 -0.938072 2.283128 46 1 0 3.092993 -0.114357 -1.422580 47 1 0 7.237091 -0.236690 1.294406 48 1 0 5.248611 0.589058 -2.431653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740791 4.675493 0.000000 4 O 4.603981 4.267252 6.291343 0.000000 5 N 5.065642 3.600315 6.181116 2.932996 0.000000 6 N 2.560129 5.328559 8.708098 3.119138 4.800193 7 N 5.924189 4.724374 6.524999 2.776757 1.349319 8 N 7.146106 4.941309 6.337910 4.780576 2.188195 9 N 9.347199 12.836905 15.774151 9.533068 11.073306 10 C 3.855042 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094693 6.361180 2.389481 3.834541 12 C 3.663292 2.955943 6.379400 2.404624 1.447652 13 C 5.009705 2.369991 4.134902 2.417160 2.905841 14 C 3.915606 4.097599 6.379216 2.812165 5.019345 15 C 1.747907 4.142666 7.828808 3.018108 4.299110 16 C 5.222582 1.351158 3.588585 3.733996 3.458985 17 C 6.249033 3.613811 3.609941 2.744414 3.655377 18 C 2.535926 6.249729 9.964281 4.387583 5.646037 19 C 6.528528 2.333015 2.342845 4.863911 4.498613 20 C 7.393884 4.108485 2.353237 4.132970 4.652274 21 C 5.946999 3.786427 6.064087 4.199550 1.341379 22 C 1.711330 5.999788 10.139858 5.129218 5.858992 23 C 7.487971 3.588757 1.338550 4.990483 4.983485 24 C 3.976784 7.627156 11.121975 5.182225 6.599841 25 C 7.065190 5.348269 6.575784 4.016013 2.087413 26 C 4.701655 8.713962 12.424580 6.547432 7.723585 27 C 4.970652 8.055263 11.063219 4.902541 6.682738 28 C 6.075740 9.988510 13.527977 7.469165 8.741904 29 C 6.288123 9.417420 12.283771 6.072163 7.833881 30 C 6.762370 10.309684 13.468968 7.269214 8.795553 31 C 8.187134 11.699633 14.728088 8.494203 10.032615 32 H 2.769452 2.339238 6.064689 3.302164 4.100262 33 H 3.273006 3.889417 7.435485 2.587784 2.072561 34 H 3.395230 2.302450 6.348840 3.352500 2.058586 35 H 4.378010 4.953638 6.936595 2.522886 5.184641 36 H 4.785768 3.911479 5.444616 3.097259 5.164599 37 H 3.825234 4.606204 7.062935 3.842027 5.932258 38 H 5.199056 4.597064 6.386039 0.976439 2.440790 39 H 6.456637 4.490666 4.496179 2.321715 3.855017 40 H 6.931659 2.570471 2.607491 5.836680 5.199622 41 H 8.349400 5.192342 2.596162 4.753846 5.450073 42 H 5.850915 3.408422 6.088314 4.873192 2.131038 43 H 2.446998 6.809601 11.099115 6.173013 6.681568 44 H 8.000537 6.350297 7.067641 4.610713 3.128575 45 H 4.433103 8.685797 12.660780 7.042579 7.965617 46 H 4.898827 7.437292 10.140931 3.976923 6.031693 47 H 6.776345 10.845245 14.520877 8.507262 9.645857 48 H 7.111678 9.897016 12.404833 6.229615 8.143542 6 7 8 9 10 6 N 0.000000 7 N 5.083124 0.000000 8 N 6.952926 2.253224 0.000000 9 N 7.606587 10.681222 12.678764 0.000000 10 C 3.224163 2.970454 4.485746 10.370020 0.000000 11 C 2.492987 4.448787 5.927501 10.041522 1.560074 12 C 3.572215 2.424718 3.605066 10.414110 1.545752 13 C 4.664687 3.411212 4.380833 11.812122 1.533402 14 C 3.019113 5.375732 7.006763 10.087164 2.549144 15 C 1.297660 4.884208 6.485522 8.865571 2.552638 16 C 5.515473 4.292293 4.646110 12.912477 2.575000 17 C 5.490905 3.698251 4.703225 12.204536 2.546234 18 C 1.376119 5.980590 7.747638 6.861637 4.431531 19 C 6.845328 5.212912 5.189202 14.208938 3.864438 20 C 6.825958 4.722365 5.238316 13.557955 3.841315 21 C 6.045929 2.196891 1.322757 12.266057 3.592387 22 C 2.313537 6.461605 7.933199 7.770890 4.805647 23 C 7.387937 5.367776 5.444565 14.479837 4.329657 24 C 2.451807 6.695891 8.596727 5.392259 5.540070 25 C 6.392515 1.322913 1.352326 11.723735 4.116079 26 C 3.740690 7.870485 9.662120 4.830555 6.826810 27 C 2.826852 6.505898 8.586321 4.832318 5.600736 28 C 4.874535 8.729447 10.589121 3.508878 7.925208 29 C 4.211456 7.516952 9.613690 3.510407 6.892665 30 C 5.067721 8.575611 10.571264 2.591161 7.958737 31 C 6.462399 9.707504 11.709270 1.162439 9.276176 32 H 3.327739 4.961396 6.080315 10.932578 2.142768 33 H 2.954631 2.728086 4.164347 9.436887 2.158644 34 H 4.049772 3.300329 3.916926 11.093561 2.193284 35 H 2.785948 5.282415 7.155240 9.300067 2.825148 36 H 4.056504 5.498389 6.956227 11.049932 2.763661 37 H 3.254036 6.380947 7.966992 10.131395 3.498595 38 H 3.777747 1.925353 4.054121 9.700602 1.932044 39 H 5.262237 3.551824 4.948284 11.501521 2.706501 40 H 7.577880 6.046856 5.739976 15.048881 4.727425 41 H 7.568124 5.301551 5.829069 13.968110 4.711479 42 H 6.396360 3.225999 2.151504 12.873521 4.000545 43 H 3.357286 7.318655 8.674084 7.742362 5.824549 44 H 7.096995 2.102348 2.148838 11.886268 4.950528 45 H 4.104012 8.277809 9.912159 5.632104 7.118162 46 H 2.444927 5.767815 7.928246 5.652853 4.819250 47 H 5.841529 9.676554 11.460763 3.490058 8.904351 48 H 4.841164 7.659270 9.815935 3.492967 7.220695 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900436 3.069617 0.000000 15 C 1.504414 2.901989 3.869072 2.485099 0.000000 16 C 3.157557 3.097309 1.394914 3.824098 4.485281 17 C 3.565947 3.638284 1.396210 3.623927 4.912812 18 C 3.671426 4.438496 5.901749 4.274159 2.218382 19 C 4.436436 4.399977 2.450150 4.842506 5.822602 20 C 4.739934 4.802974 2.440806 4.679237 6.165203 21 C 4.893589 2.531437 3.603655 6.108209 5.427308 22 C 3.911266 4.569728 6.185964 4.754909 2.436670 23 C 5.068173 5.084811 2.796362 5.178943 6.523632 24 C 4.935946 5.559432 7.037309 5.324598 3.581296 25 C 5.633597 3.473873 4.211665 6.558330 6.141740 26 C 6.165644 6.695182 8.331530 6.599621 4.727127 27 C 5.214506 5.811687 7.050149 5.366770 4.117582 28 C 7.356295 7.822897 9.434294 7.673186 5.973909 29 C 6.576292 7.078755 8.319413 6.637677 5.502616 30 C 7.537836 7.995391 9.434186 7.694623 6.303147 31 C 8.912042 9.317520 10.733006 9.000077 7.713592 32 H 1.094573 2.816025 2.629854 2.151243 2.108008 33 H 2.798960 1.093128 3.462964 4.144952 2.576365 34 H 2.760912 1.090029 2.831258 4.230333 3.115532 35 H 2.163581 4.177923 3.541202 1.090941 2.740123 36 H 2.170765 4.235767 2.696347 1.093023 3.440312 37 H 2.163395 4.699187 4.010651 1.093055 2.718628 38 H 3.219037 2.407517 2.731216 3.776473 3.743813 39 H 3.754065 3.871603 2.129349 3.632916 4.938600 40 H 5.147718 5.083965 3.426217 5.620473 6.463344 41 H 5.623712 5.711583 3.426258 5.385129 7.023324 42 H 5.082387 2.871508 3.911021 6.383696 5.610261 43 H 4.945876 5.446554 7.187403 5.796307 3.496818 44 H 6.481442 4.456799 5.009822 7.273571 6.979412 45 H 6.352645 6.870027 8.599414 6.907730 4.857675 46 H 4.559832 5.213236 6.203667 4.604403 3.708127 47 H 8.296548 8.725035 10.418676 8.649068 6.871380 48 H 7.039592 7.512536 8.569111 6.966271 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636040 6.810997 0.000000 19 C 1.384513 2.782517 7.994660 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731636 4.287562 6.816612 4.489382 4.968122 22 C 6.652305 7.287903 1.372822 8.004551 8.553540 23 C 2.367712 2.385564 8.641799 1.386633 1.385719 24 C 7.909677 7.790309 1.469619 9.260195 9.158668 25 C 4.868464 4.321530 7.245373 5.534895 5.046620 26 C 9.121538 9.147845 2.509726 10.486504 10.512991 27 C 8.108482 7.569866 2.479903 9.408986 8.940794 28 C 10.316311 10.141115 3.778347 11.673622 11.519065 29 C 9.428769 8.737527 3.759335 10.712045 10.097855 30 C 10.459645 9.962883 4.270504 11.781716 11.336336 31 C 11.804684 11.180046 5.699206 13.112169 12.543591 32 H 2.737062 3.848247 4.306415 3.965320 4.814157 33 H 4.134940 4.488028 3.615727 5.466168 5.743750 34 H 2.891694 4.127452 4.771041 4.169369 5.121764 35 H 4.557351 3.838214 4.084241 5.576604 4.990210 36 H 3.362633 2.994979 5.340600 4.143313 3.838146 37 H 4.538613 4.624576 4.295121 5.499221 5.569498 38 H 4.017312 2.902305 4.920626 5.072545 4.221581 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646617 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659554 4.779525 7.089167 4.344973 5.339384 43 H 7.570609 8.327179 2.219003 8.912164 9.579554 44 H 5.755364 4.870752 7.951383 6.316574 5.500911 45 H 9.244943 9.539868 2.743335 10.612681 10.879391 46 H 7.344926 6.609478 2.665950 8.600232 7.968650 47 H 11.248122 11.171501 4.654609 12.614360 12.548307 48 H 9.768575 8.819916 4.627223 10.996811 10.146685 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034224 8.842611 0.000000 24 C 7.809742 2.537811 9.794822 0.000000 25 C 2.087964 7.656295 5.589232 7.938330 0.000000 26 C 8.860954 3.027166 11.096148 1.402481 9.063284 27 C 7.964158 3.773350 9.752120 1.402074 7.737695 28 C 9.897132 4.409801 12.199400 2.423938 9.886059 29 C 9.100070 4.955237 10.985585 2.424430 8.681697 30 C 10.010082 5.216333 12.154655 2.801100 9.716537 31 C 11.236081 6.621420 13.424522 4.229821 10.792457 32 H 4.930144 4.212457 4.835366 5.685516 6.023396 33 H 3.204902 3.814907 6.126656 4.638927 3.869539 34 H 2.645420 4.587726 5.111640 6.034162 4.133730 35 H 6.388397 4.860803 5.730791 4.884357 6.510190 36 H 6.128445 5.779451 4.318538 6.387751 6.558244 37 H 6.990522 4.636656 5.932657 5.352278 7.578217 38 H 3.678119 5.655567 5.122437 5.609565 3.143104 39 H 4.679339 7.269675 3.373134 7.411563 4.271898 40 H 4.997375 8.505790 2.161842 9.976017 6.280272 41 H 5.756670 9.426396 2.144062 9.831604 5.516559 42 H 1.081221 6.931535 5.128267 8.198108 3.147717 43 H 7.601014 1.080640 9.813832 2.947278 8.460992 44 H 3.133524 8.476920 6.176844 8.503674 1.081383 45 H 9.019555 2.730978 11.340583 2.164019 9.448772 46 H 7.351695 4.035934 8.845519 2.145650 7.018335 47 H 10.754771 5.070999 13.190500 3.407457 10.803983 48 H 9.421890 5.897056 11.138244 3.408125 8.776203 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136432 8.072411 7.514964 8.387778 33 H 5.721140 4.944143 6.821090 6.181713 7.024285 34 H 7.062260 6.492010 8.281276 7.799311 8.611909 35 H 6.220030 4.672127 7.159055 5.857769 7.008492 36 H 7.680650 6.352844 8.737937 7.591645 8.703942 37 H 6.509312 5.543349 7.605436 6.793231 7.734020 38 H 6.934329 5.261368 7.787770 6.336942 7.532033 39 H 8.798646 7.011778 9.683946 8.086944 9.371946 40 H 11.143492 10.233276 12.379578 11.563762 12.577487 41 H 11.211147 9.483308 12.144324 10.562406 11.853845 42 H 9.180949 8.513916 10.297776 9.705976 10.541580 43 H 2.920386 4.319166 4.255578 5.319333 5.297537 44 H 9.627779 8.152897 10.338831 8.975301 10.043340 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787854 0.000000 33 H 8.341287 3.261742 0.000000 34 H 9.973342 2.603374 1.780094 0.000000 35 H 8.249933 3.058834 4.249789 4.735871 0.000000 36 H 9.982318 2.499367 4.712255 4.526214 1.776515 37 H 9.042531 2.476769 4.853556 4.871827 1.774490 38 H 8.699046 4.031752 2.587883 3.459652 3.476234 39 H 10.520370 4.305856 4.524072 4.585744 3.527396 40 H 13.934692 4.492631 6.144181 4.649091 6.449383 41 H 12.998069 5.792896 6.597536 6.122848 5.550085 42 H 11.814006 4.889322 3.590343 2.545344 6.820991 43 H 6.631972 5.145994 4.654059 5.368065 5.917943 44 H 11.022229 6.955343 4.763075 5.185873 7.106261 45 H 4.580463 6.837738 5.915725 7.074735 6.688124 46 H 4.597401 5.567257 4.465398 5.991471 3.809986 47 H 2.673269 8.950976 7.705405 9.117834 8.180185 48 H 2.674341 8.044106 6.678910 8.328829 6.072715 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977416 4.811926 0.000000 39 H 3.143790 4.689566 2.417421 0.000000 40 H 4.950468 6.148077 6.050198 4.949954 0.000000 41 H 4.505075 6.273573 4.772283 2.500857 4.298288 42 H 6.392292 7.163627 4.507820 5.346335 4.632124 43 H 6.816164 5.599036 6.648992 8.330265 9.345324 44 H 7.241571 8.324759 3.667312 4.655996 7.096524 45 H 7.994178 6.725699 7.455436 9.302796 11.180641 46 H 5.518007 4.926230 4.358758 5.995183 9.476962 47 H 9.725443 8.521576 8.815308 10.740904 13.282382 48 H 7.835194 7.203365 6.429879 8.063307 11.906425 41 42 43 44 45 41 H 0.000000 42 H 6.217344 0.000000 43 H 10.471579 7.594979 0.000000 44 H 5.780945 4.164694 9.283718 0.000000 45 H 11.649251 9.216810 2.258568 10.095876 0.000000 46 H 8.464600 7.965424 4.788841 7.408547 4.295499 47 H 13.195295 11.108149 4.705750 11.263796 2.454265 48 H 10.506708 10.117228 6.341161 8.950837 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758237 0.0626004 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7323384039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 342 243. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3154. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3506 3270. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000595 -0.000002436 -0.000001660 2 9 0.000000304 -0.000001791 -0.000000125 3 9 -0.000000276 0.000000968 0.000000187 4 8 -0.000000286 0.000001067 0.000000504 5 7 -0.000000166 -0.000000748 0.000002591 6 7 -0.000000264 -0.000000428 -0.000001099 7 7 -0.000000152 0.000000377 0.000002987 8 7 -0.000000061 -0.000001058 0.000004143 9 7 -0.000000511 0.000001779 -0.000000424 10 6 -0.000000169 -0.000000109 0.000000357 11 6 0.000000167 -0.000000297 -0.000001310 12 6 0.000000169 -0.000001180 0.000000935 13 6 0.000000009 0.000000309 0.000000161 14 6 -0.000000065 0.000000897 -0.000002012 15 6 0.000000268 -0.000000529 -0.000001335 16 6 0.000000167 -0.000000481 -0.000000389 17 6 -0.000000149 0.000001460 0.000000573 18 6 0.000000311 -0.000000864 -0.000001185 19 6 -0.000000133 -0.000000426 -0.000000220 20 6 -0.000000398 0.000001693 0.000000393 21 6 0.000000243 -0.000001410 0.000002869 22 6 0.000000295 -0.000002022 -0.000001327 23 6 0.000000033 0.000000734 0.000000559 24 6 0.000000182 -0.000000344 -0.000001052 25 6 -0.000000201 0.000000369 0.000003614 26 6 0.000000418 -0.000000835 -0.000001333 27 6 -0.000000107 0.000000918 -0.000000832 28 6 0.000000008 -0.000000318 -0.000001407 29 6 0.000000046 0.000001452 -0.000000452 30 6 -0.000000094 0.000000824 -0.000000763 31 6 -0.000000202 0.000001409 -0.000000580 32 1 0.000000348 -0.000001081 -0.000001494 33 1 0.000000133 -0.000001044 0.000001053 34 1 0.000000337 -0.000001795 0.000000755 35 1 -0.000000209 0.000001474 -0.000001807 36 1 -0.000000096 0.000001121 -0.000002054 37 1 0.000000071 0.000000506 -0.000003063 38 1 -0.000000268 0.000001164 0.000001351 39 1 -0.000000430 0.000002179 0.000000542 40 1 0.000000288 -0.000001123 -0.000000220 41 1 -0.000000492 0.000002608 0.000000634 42 1 0.000000338 -0.000002183 0.000002629 43 1 0.000000620 -0.000002775 -0.000001617 44 1 -0.000000417 0.000000965 0.000004583 45 1 0.000000394 -0.000001859 -0.000001531 46 1 -0.000000294 0.000001381 -0.000000589 47 1 0.000000164 -0.000000878 -0.000001299 48 1 -0.000000466 0.000002362 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004583 RMS 0.000001256 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 0.000000080 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= 8.82D-11 DEPred=-1.93D-11 R=-4.58D+00 Trust test=-4.58D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.15949561D-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: 0.30227 0.69773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 -0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 -0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.167885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709264 2.571364 2 9 0 -3.564334 -1.101386 1.742719 3 9 0 -7.000653 -1.092418 -1.427749 4 8 0 -0.861640 0.273340 -1.259782 5 7 0 -2.120103 2.033935 0.719873 6 7 0 1.546556 -1.026232 0.237133 7 7 0 -1.816562 2.732720 -0.393780 8 7 0 -3.499032 3.732978 0.722374 9 7 0 8.638078 0.955678 -1.671405 10 6 0 -1.551098 -0.214861 -0.139023 11 6 0 -0.886722 -1.567963 0.262910 12 6 0 -1.421557 0.801591 1.018299 13 6 0 -3.028170 -0.455071 -0.473508 14 6 0 -0.802800 -2.519045 -0.932067 15 6 0 0.476095 -1.389254 0.874509 16 6 0 -3.962145 -0.883088 0.470037 17 6 0 -3.505824 -0.255412 -1.770191 18 6 0 2.646860 -0.972229 1.061826 19 6 0 -5.298108 -1.104228 0.181636 20 6 0 -4.838131 -0.464447 -2.111032 21 6 0 -3.125351 2.640816 1.368309 22 6 0 2.399014 -1.310560 2.369016 23 6 0 -5.713730 -0.885734 -1.123074 24 6 0 3.941208 -0.567678 0.495451 25 6 0 -2.673270 3.739747 -0.348540 26 6 0 5.121317 -0.598886 1.252632 27 6 0 4.005417 -0.137037 -0.837305 28 6 0 6.329457 -0.207866 0.701076 29 6 0 5.208901 0.255624 -1.400068 30 6 0 6.380267 0.223325 -0.632144 31 6 0 7.625036 0.627042 -1.205563 32 1 0 -1.531938 -2.012257 1.027363 33 1 0 -0.362461 1.029547 1.164178 34 1 0 -1.834807 0.404882 1.945666 35 1 0 -0.143712 -2.105444 -1.696717 36 1 0 -1.792608 -2.678740 -1.367356 37 1 0 -0.405881 -3.486453 -0.613714 38 1 0 -1.052408 1.228935 -1.322052 39 1 0 -2.797165 0.066044 -2.525142 40 1 0 -5.986651 -1.434912 0.949962 41 1 0 -5.197080 -0.306505 -3.121715 42 1 0 -3.540236 2.262346 2.292251 43 1 0 3.081813 -1.342829 3.205992 44 1 0 -2.693208 4.502182 -1.115146 45 1 0 5.103090 -0.937965 2.283159 46 1 0 3.093021 -0.114462 -1.422618 47 1 0 7.237084 -0.236613 1.294429 48 1 0 5.248644 0.588926 -2.431698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603969 4.267252 6.291342 0.000000 5 N 5.065624 3.600313 6.181112 2.932995 0.000000 6 N 2.560129 5.328568 8.708100 3.119143 4.800214 7 N 5.924170 4.724374 6.524996 2.776759 1.349319 8 N 7.146090 4.941299 6.337888 4.780572 2.188195 9 N 9.347200 12.836924 15.774155 9.533082 11.073360 10 C 3.855032 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663275 2.955943 6.379400 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417160 2.905838 14 C 3.915615 4.097598 6.379213 2.812165 5.019345 15 C 1.747908 4.142671 7.828810 3.018104 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249028 3.613811 3.609941 2.744413 3.655373 18 C 2.535926 6.249739 9.964284 4.387583 5.646051 19 C 6.528530 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652270 21 C 5.946983 3.786419 6.064070 4.199547 1.341379 22 C 1.711330 5.999793 10.139860 5.129209 5.858987 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627168 11.121978 5.182230 6.599868 25 C 7.065172 5.348264 6.575771 4.016011 2.087414 26 C 4.701655 8.713968 12.424580 6.547426 7.723583 27 C 4.970654 8.055286 11.063226 4.902565 6.682808 28 C 6.075740 9.988519 13.527977 7.469163 8.741915 29 C 6.288125 9.417444 12.283778 6.072188 7.833954 30 C 6.762371 10.309701 13.468971 7.269226 8.795598 31 C 8.187135 11.699651 14.728092 8.494217 10.032666 32 H 2.769453 2.339242 6.064695 3.302164 4.100263 33 H 3.272986 3.889419 7.435484 2.587782 2.072560 34 H 3.395215 2.302454 6.348842 3.352500 2.058586 35 H 4.378020 4.953636 6.936585 2.522884 5.184639 36 H 4.785775 3.911474 5.444613 3.097265 5.164600 37 H 3.825251 4.606207 7.062937 3.842025 5.932259 38 H 5.199040 4.597064 6.386038 0.976439 2.440790 39 H 6.456631 4.490666 4.496179 2.321715 3.855014 40 H 6.931662 2.570471 2.607492 5.836679 5.199619 41 H 8.349398 5.192342 2.596162 4.753845 5.450068 42 H 5.850901 3.408410 6.088295 4.873188 2.131038 43 H 2.446998 6.809606 11.099116 6.173003 6.681560 44 H 8.000519 6.350294 7.067628 4.610712 3.128576 45 H 4.433103 8.685795 12.660778 7.042564 7.965587 46 H 4.898829 7.437322 10.140941 3.976965 6.031794 47 H 6.776344 10.845249 14.520875 8.507255 9.645851 48 H 7.111680 9.897045 12.404842 6.229651 8.143640 6 7 8 9 10 6 N 0.000000 7 N 5.083143 0.000000 8 N 6.952949 2.253224 0.000000 9 N 7.606587 10.681278 12.678840 0.000000 10 C 3.224171 2.970456 4.485742 10.370037 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572233 2.424718 3.605066 10.414149 1.545752 13 C 4.664692 3.411211 4.380821 11.812134 1.533402 14 C 3.019105 5.375733 7.006756 10.087145 2.549144 15 C 1.297660 4.884210 6.485525 8.865571 2.552638 16 C 5.515480 4.292292 4.646096 12.912491 2.575000 17 C 5.490907 3.698249 4.703209 12.204542 2.546233 18 C 1.376119 5.980600 7.747657 6.861637 4.431535 19 C 6.845333 5.212911 5.189184 14.208949 3.864437 20 C 6.825959 4.722363 5.238296 13.557958 3.841314 21 C 6.045951 2.196891 1.322757 12.266124 3.592382 22 C 2.313537 6.461597 7.933198 7.770892 4.805643 23 C 7.387940 5.367774 5.444544 14.479843 4.329657 24 C 2.451807 6.695916 8.596762 5.392259 5.540079 25 C 6.392535 1.322913 1.352326 11.723805 4.116077 26 C 3.740692 7.870479 9.662124 4.830556 6.826808 27 C 2.826850 6.505972 8.586406 4.832317 5.600761 28 C 4.874536 8.729455 10.589140 3.508878 7.925211 29 C 4.211455 7.517031 9.613784 3.510406 6.892690 30 C 5.067721 8.575657 10.571325 2.591161 7.958752 31 C 6.462399 9.707556 11.709341 1.162439 9.276193 32 H 3.327738 4.961398 6.080312 10.932576 2.142769 33 H 2.954655 2.728084 4.164349 9.436931 2.158644 34 H 4.049789 3.300329 3.916926 11.093597 2.193285 35 H 2.785943 5.282414 7.155231 9.300050 2.825146 36 H 4.056499 5.498393 6.956219 11.049916 2.763663 37 H 3.254018 6.380949 7.966987 10.131359 3.498595 38 H 3.777757 1.925354 4.054118 9.700630 1.932045 39 H 5.262237 3.551823 4.948270 11.501525 2.706502 40 H 7.577886 6.046854 5.739959 15.048892 4.727424 41 H 7.568123 5.301548 5.829049 13.968109 4.711478 42 H 6.396383 3.225999 2.151504 12.873588 4.000539 43 H 3.357286 7.318643 8.674081 7.742365 5.824543 44 H 7.097015 2.102349 2.148838 11.886343 4.950528 45 H 4.104016 8.277773 9.912127 5.632104 7.118151 46 H 2.444924 5.767926 7.928363 5.652853 4.819289 47 H 5.841530 9.676544 11.460762 3.490059 8.904348 48 H 4.841162 7.659380 9.816061 3.492966 7.220729 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824096 4.485284 17 C 3.565948 3.638283 1.396210 3.623924 4.912811 18 C 3.671426 4.438507 5.901751 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842503 5.822605 20 C 4.739935 4.802972 2.440806 4.679234 6.165202 21 C 4.893586 2.531437 3.603644 6.108203 5.427312 22 C 3.911266 4.569724 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935946 5.559453 7.037315 5.324590 3.581297 25 C 5.633597 3.473874 4.211659 6.558327 6.141742 26 C 6.165646 6.695181 8.331529 6.599627 4.727129 27 C 5.214504 5.811741 7.050166 5.366740 4.117581 28 C 7.356296 7.822905 9.434296 7.673187 5.973910 29 C 6.576290 7.078810 8.319431 6.637647 5.502616 30 C 7.537835 7.995424 9.434197 7.694608 6.303147 31 C 8.912041 9.317557 10.733017 9.000060 7.713592 32 H 1.094573 2.816027 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177924 3.541195 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620471 6.463347 41 H 5.623712 5.711582 3.426257 5.385126 7.023322 42 H 5.082384 2.871508 3.911009 6.383689 5.610266 43 H 4.945876 5.446547 7.187400 5.796312 3.496817 44 H 6.481442 4.456799 5.009816 7.273568 6.979414 45 H 6.352650 6.870003 8.599406 6.907752 4.857679 46 H 4.559828 5.213314 6.203693 4.604355 3.708125 47 H 8.296550 8.725031 10.418674 8.649076 6.871382 48 H 7.039588 7.512608 8.569135 6.966229 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731624 4.287549 6.816630 4.489368 4.968107 22 C 6.652307 7.287900 1.372822 8.004554 8.553537 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909685 7.790310 1.469619 9.260202 9.158669 25 C 4.868457 4.321520 7.245387 5.534885 5.046608 26 C 9.121540 9.147841 2.509727 10.486506 10.512988 27 C 8.108500 7.569877 2.479904 9.409000 8.940801 28 C 10.316315 10.141113 3.778348 11.673626 11.519063 29 C 9.428787 8.737539 3.759335 10.712060 10.097862 30 C 10.459657 9.962888 4.270505 11.781726 11.336339 31 C 11.804697 11.180052 5.699207 13.112180 12.543594 32 H 2.737067 3.848251 4.306414 3.965325 4.814162 33 H 4.134940 4.488026 3.615743 5.466169 5.743748 34 H 2.891697 4.127454 4.771053 4.169372 5.121766 35 H 4.557346 3.838204 4.084241 5.576597 4.990200 36 H 3.362628 2.994980 5.340597 4.143308 3.838146 37 H 4.538616 4.624577 4.295112 5.499223 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659539 4.779511 7.089187 4.344955 5.339367 43 H 7.570611 8.327174 2.219003 8.912167 9.579551 44 H 5.755357 4.870742 7.951397 6.316564 5.500899 45 H 9.244939 9.539860 2.743336 10.612679 10.879385 46 H 7.344950 6.609496 2.665950 8.600251 7.968662 47 H 11.248123 11.171496 4.654609 12.614361 12.548302 48 H 9.768598 8.819932 4.627223 10.996829 10.146696 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034208 8.842611 0.000000 24 C 7.809775 2.537811 9.794826 0.000000 25 C 2.087964 7.656290 5.589220 7.938360 0.000000 26 C 8.860959 3.027165 11.096148 1.402481 9.063282 27 C 7.964236 3.773352 9.752130 1.402074 7.737778 28 C 9.897150 4.409801 12.199400 2.423938 9.886073 29 C 9.100154 4.955239 10.985594 2.424430 8.681788 30 C 10.010137 5.216334 12.154661 2.801100 9.716593 31 C 11.236143 6.621422 13.424528 4.229821 10.792522 32 H 4.930142 4.212457 4.835371 5.685515 6.023396 33 H 3.204905 3.814902 6.126655 4.638954 3.869540 34 H 2.645420 4.587723 5.111643 6.034182 4.133730 35 H 6.388390 4.860810 5.730781 4.884352 6.510184 36 H 6.128438 5.779454 4.318535 6.387744 6.558242 37 H 6.990519 4.636661 5.932659 5.352259 7.578214 38 H 3.678116 5.655557 5.122435 5.609576 3.143103 39 H 4.679329 7.269669 3.373134 7.411562 4.271890 40 H 4.997360 8.505795 2.161842 9.976024 6.280262 41 H 5.756655 9.426393 2.144062 9.831602 5.516545 42 H 1.081221 6.931539 5.128248 8.198142 3.147717 43 H 7.601012 1.080640 9.813832 2.947279 8.460984 44 H 3.133524 8.476914 6.176833 8.503704 1.081383 45 H 9.019527 2.730976 11.340580 2.164020 9.448736 46 H 7.351801 4.035937 8.845533 2.145650 7.018453 47 H 10.754772 5.070998 13.190498 3.407457 10.803977 48 H 9.422000 5.897058 11.138256 3.408126 8.776329 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136428 8.072412 7.514960 8.387776 33 H 5.721140 4.944210 6.821101 6.181778 7.024325 34 H 7.062260 6.492059 8.281285 7.799362 8.611940 35 H 6.220040 4.672097 7.159059 5.857739 7.008479 36 H 7.680656 6.352818 8.737938 7.591619 8.703930 37 H 6.509317 5.543296 7.605431 6.793178 7.733990 38 H 6.934321 5.261412 7.787770 6.336987 7.532056 39 H 8.798640 7.011787 9.683942 8.086953 9.371949 40 H 11.143496 10.233290 12.379584 11.563777 12.577498 41 H 11.211142 9.483311 12.144320 10.562409 11.853845 42 H 9.180956 8.513991 10.297797 9.706057 10.541635 43 H 2.920384 4.319170 4.255578 5.319337 5.297540 44 H 9.627776 8.152983 10.338844 8.975398 10.043398 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341330 3.261744 0.000000 34 H 9.973376 2.603377 1.780094 0.000000 35 H 8.249918 3.058834 4.249792 4.735872 0.000000 36 H 9.982303 2.499366 4.712259 4.526215 1.776515 37 H 9.042497 2.476770 4.853560 4.871831 1.774490 38 H 8.699073 4.031753 2.587879 3.459652 3.476231 39 H 10.520374 4.305860 4.524069 4.585746 3.527387 40 H 13.934703 4.492636 6.144181 4.649093 6.449376 41 H 12.998069 5.792901 6.597534 6.122850 5.550074 42 H 11.814068 4.889318 3.590348 2.545345 6.820984 43 H 6.631975 5.145994 4.654051 5.368060 5.917951 44 H 11.022297 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837743 5.915697 7.074713 6.688150 46 H 4.597401 5.567252 4.465493 5.991540 3.809932 47 H 2.673269 8.950977 7.705401 9.117831 8.180197 48 H 2.674341 8.044101 6.678994 8.328893 6.072670 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143795 4.689566 2.417420 0.000000 40 H 4.950462 6.148080 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772281 2.500857 4.298288 42 H 6.392281 7.163623 4.507817 5.346324 4.632105 43 H 6.816168 5.599043 6.648980 8.330258 9.345329 44 H 7.241570 8.324757 3.667312 4.655987 7.096515 45 H 7.994198 6.725729 7.455411 9.302786 11.180640 46 H 5.517966 4.926151 4.358831 5.995201 9.476981 47 H 9.725452 8.521583 8.815298 10.740897 13.282384 48 H 7.835157 7.203293 6.429944 8.063322 11.906443 41 42 43 44 45 41 H 0.000000 42 H 6.217327 0.000000 43 H 10.471576 7.594981 0.000000 44 H 5.780931 4.164694 9.283709 0.000000 45 H 11.649245 9.216787 2.258561 10.095838 0.000000 46 H 8.464608 7.965524 4.788846 7.408670 4.295500 47 H 13.195288 11.108153 4.705748 11.263788 2.454263 48 H 10.506715 10.117333 6.341166 8.950971 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318786084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2836 2652. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000457 -0.000002320 -0.000001610 2 9 0.000000311 -0.000001729 -0.000000424 3 9 -0.000000196 0.000000982 0.000000260 4 8 -0.000000217 0.000001109 0.000000439 5 7 0.000000183 -0.000000839 0.000002115 6 7 0.000000213 -0.000000111 -0.000001079 7 7 -0.000000272 0.000000300 0.000002924 8 7 -0.000000032 -0.000000632 0.000003903 9 7 -0.000000225 0.000001894 -0.000000520 10 6 0.000000061 0.000000096 0.000000116 11 6 0.000000114 -0.000000276 -0.000001165 12 6 0.000000107 -0.000000934 0.000001068 13 6 -0.000000070 0.000000290 0.000000115 14 6 -0.000000035 0.000000766 -0.000002087 15 6 0.000000159 -0.000000838 -0.000001204 16 6 0.000000147 -0.000000660 0.000000173 17 6 -0.000000339 0.000001443 0.000000347 18 6 0.000000209 -0.000000891 -0.000001253 19 6 0.000000096 -0.000000408 0.000000015 20 6 -0.000000301 0.000001696 0.000000468 21 6 0.000000133 -0.000001435 0.000003024 22 6 0.000000494 -0.000002035 -0.000001577 23 6 -0.000000172 0.000000786 0.000000081 24 6 0.000000048 -0.000000293 -0.000001128 25 6 -0.000000218 0.000000104 0.000003966 26 6 0.000000187 -0.000000963 -0.000001307 27 6 -0.000000119 0.000000912 -0.000000666 28 6 0.000000166 -0.000000388 -0.000001152 29 6 -0.000000282 0.000001467 -0.000000524 30 6 -0.000000065 0.000000852 -0.000000823 31 6 -0.000000387 0.000001335 -0.000000539 32 1 0.000000229 -0.000001005 -0.000001483 33 1 0.000000142 -0.000001102 0.000001075 34 1 0.000000293 -0.000001886 0.000000760 35 1 -0.000000188 0.000001526 -0.000001805 36 1 -0.000000129 0.000001150 -0.000002053 37 1 0.000000039 0.000000520 -0.000003000 38 1 -0.000000272 0.000001088 0.000001394 39 1 -0.000000417 0.000002143 0.000000623 40 1 0.000000193 -0.000001135 -0.000000218 41 1 -0.000000501 0.000002586 0.000000683 42 1 0.000000236 -0.000002274 0.000002806 43 1 0.000000576 -0.000002792 -0.000001653 44 1 -0.000000372 0.000000858 0.000004623 45 1 0.000000423 -0.000001890 -0.000001619 46 1 -0.000000205 0.000001414 -0.000000516 47 1 0.000000228 -0.000000902 -0.000001332 48 1 -0.000000429 0.000002420 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004623 RMS 0.000001254 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 0.000000034 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= -2.55D-11 DEPred=-5.17D-11 R= 4.93D-01 Trust test= 4.93D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.92544857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70175 0.29825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 0.00000 -0.00000 0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 0.00000 -0.00000 1.95649 A7 1.79293 0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 -0.00000 0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 0.00000 1.96870 A17 1.85559 0.00000 -0.00000 0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 -0.00000 0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 -0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 -0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 0.00000 0.00000 1.89467 A25 1.94539 0.00000 -0.00000 0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 -0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 -0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 -0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 -0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 -0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 -0.00000 0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 -0.00000 0.00000 0.00000 2.08240 A40 2.04260 0.00000 0.00000 -0.00000 0.00000 2.04260 A41 2.15818 -0.00000 -0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 -0.00000 0.00000 2.13382 A43 2.05497 -0.00000 -0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 -0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 -0.00000 0.00000 2.07608 A47 2.20659 -0.00000 -0.00000 0.00000 -0.00000 2.20659 A48 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 -0.00000 0.00000 2.11096 A50 2.12337 -0.00000 -0.00000 0.00000 -0.00000 2.12337 A51 2.06712 0.00000 -0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 -0.00000 0.00000 2.12195 A53 2.09411 -0.00000 -0.00000 0.00000 -0.00000 2.09411 A54 1.92752 -0.00000 -0.00000 0.00000 0.00000 1.92752 A55 2.14395 0.00000 -0.00000 0.00000 0.00000 2.14395 A56 2.21168 0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 -0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 -0.00000 -0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 -0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 -0.00000 0.00000 2.08537 A62 2.12863 0.00000 -0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 -0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 0.00000 -0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 -0.00000 0.00000 2.00282 A67 2.12281 -0.00000 -0.00000 0.00000 -0.00000 2.12280 A68 2.15755 -0.00000 0.00000 -0.00000 0.00000 2.15755 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 -0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 0.00000 -0.00000 -0.00000 -0.00000 2.10944 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0.00000 0.00464 D25 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D26 0.00836 0.00000 -0.00000 0.00000 0.00000 0.00836 D27 -3.14083 0.00000 0.00000 -0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 -0.00000 -0.00000 0.00000 -0.00000 3.13856 D30 -0.91556 0.00000 0.00000 -0.00000 0.00000 -0.91556 D31 1.25025 0.00000 0.00000 -0.00000 0.00000 1.25025 D32 -2.98393 0.00000 0.00000 -0.00000 0.00000 -2.98393 D33 -2.98616 0.00000 0.00000 -0.00000 0.00000 -2.98615 D34 -0.82035 0.00000 0.00000 -0.00000 0.00000 -0.82035 D35 1.22865 0.00000 0.00000 -0.00000 0.00000 1.22865 D36 1.18097 0.00000 0.00000 -0.00000 0.00000 1.18097 D37 -2.93641 0.00000 0.00000 -0.00000 0.00000 -2.93641 D38 -0.88741 0.00000 0.00000 -0.00000 0.00000 -0.88741 D39 1.16969 -0.00000 -0.00000 -0.00000 -0.00000 1.16969 D40 -0.91474 0.00000 -0.00000 -0.00000 -0.00000 -0.91474 D41 -3.01566 0.00000 -0.00000 -0.00000 -0.00000 -3.01566 D42 -3.06226 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 -0.00000 -0.00000 -3.13932 D81 -0.00043 0.00000 -0.00000 0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 -0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D85 0.00174 -0.00000 -0.00000 0.00000 0.00000 0.00175 D86 -3.13559 0.00000 0.00000 0.00000 0.00000 -3.13558 D87 3.13902 -0.00000 -0.00000 0.00000 -0.00000 3.13901 D88 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D89 -3.04737 0.00000 0.00001 0.00000 0.00001 -3.04736 D90 0.09480 0.00000 0.00001 0.00000 0.00001 0.09482 D91 0.09871 0.00000 0.00001 0.00000 0.00001 0.09873 D92 -3.04230 0.00000 0.00001 0.00000 0.00001 -3.04229 D93 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 -0.00000 0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 -0.00000 0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 -0.00000 0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 -0.00000 0.00000 -0.00000 -0.00180 D100 3.13818 -0.00000 -0.00000 0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 -0.00000 0.00000 -3.13667 D102 0.01224 0.00000 0.00000 0.00000 0.00000 0.01224 D103 0.00435 -0.00000 0.00000 -0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00000 0.00000 -3.12993 D105 3.13753 -0.00000 -0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 -0.00000 -0.00000 0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 -0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 -0.00000 0.00000 -0.00000 3.14009 D109 -0.00224 0.00000 -0.00000 0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 0.00000 -0.00000 -0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 -0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.640378D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709270 2.571365 2 9 0 -3.564334 -1.101381 1.742722 3 9 0 -7.000655 -1.092417 -1.427744 4 8 0 -0.861640 0.273333 -1.259786 5 7 0 -2.120098 2.033935 0.719867 6 7 0 1.546555 -1.026233 0.237134 7 7 0 -1.816557 2.732717 -0.393789 8 7 0 -3.499022 3.732982 0.722365 9 7 0 8.638072 0.955693 -1.671400 10 6 0 -1.551098 -0.214864 -0.139025 11 6 0 -0.886723 -1.567966 0.262911 12 6 0 -1.421554 0.801590 1.018295 13 6 0 -3.028170 -0.455073 -0.473508 14 6 0 -0.802802 -2.519051 -0.932063 15 6 0 0.476094 -1.389257 0.874510 16 6 0 -3.962145 -0.883086 0.470039 17 6 0 -3.505825 -0.255417 -1.770190 18 6 0 2.646859 -0.972232 1.061827 19 6 0 -5.298109 -1.104225 0.181640 20 6 0 -4.838133 -0.464451 -2.111030 21 6 0 -3.125343 2.640821 1.368302 22 6 0 2.399014 -1.310565 2.369016 23 6 0 -5.713731 -0.885734 -1.123070 24 6 0 3.941207 -0.567678 0.495452 25 6 0 -2.673262 3.739746 -0.348550 26 6 0 5.121318 -0.598903 1.252627 27 6 0 4.005411 -0.137017 -0.837298 28 6 0 6.329457 -0.207878 0.701072 29 6 0 5.208894 0.255648 -1.400060 30 6 0 6.380263 0.223333 -0.632141 31 6 0 7.625031 0.627053 -1.205560 32 1 0 -1.531940 -2.012257 1.027366 33 1 0 -0.362457 1.029545 1.164173 34 1 0 -1.834805 0.404884 1.945663 35 1 0 -0.143713 -2.105452 -1.696713 36 1 0 -1.792610 -2.678745 -1.367352 37 1 0 -0.405886 -3.486458 -0.613707 38 1 0 -1.052406 1.228929 -1.322057 39 1 0 -2.797166 0.066036 -2.525143 40 1 0 -5.986651 -1.434906 0.949968 41 1 0 -5.197082 -0.306511 -3.121713 42 1 0 -3.540228 2.262354 2.292246 43 1 0 3.081813 -1.342834 3.205992 44 1 0 -2.693198 4.502179 -1.115158 45 1 0 5.103094 -0.937998 2.283149 46 1 0 3.093013 -0.114430 -1.422607 47 1 0 7.237087 -0.236639 1.294421 48 1 0 5.248634 0.588965 -2.431685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603971 4.267252 6.291342 0.000000 5 N 5.065629 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328567 8.708100 3.119141 4.800209 7 N 5.924175 4.724374 6.524997 2.776758 1.349319 8 N 7.146095 4.941302 6.337893 4.780573 2.188195 9 N 9.347200 12.836920 15.774154 9.533078 11.073346 10 C 3.855034 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663279 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915613 4.097599 6.379214 2.812165 5.019345 15 C 1.747907 4.142671 7.828810 3.018105 4.299113 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646048 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946987 3.786421 6.064073 4.199547 1.341379 22 C 1.711330 5.999793 10.139860 5.129210 5.858988 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627166 11.121977 5.182229 6.599861 25 C 7.065177 5.348266 6.575774 4.016011 2.087414 26 C 4.701655 8.713968 12.424580 6.547428 7.723586 27 C 4.970653 8.055281 11.063224 4.902558 6.682788 28 C 6.075740 9.988518 13.527977 7.469164 8.741914 29 C 6.288124 9.417438 12.283776 6.072181 7.833934 30 C 6.762371 10.309697 13.468970 7.269223 8.795586 31 C 8.187134 11.699647 14.728091 8.494213 10.032653 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272991 3.889419 7.435484 2.587782 2.072561 34 H 3.395219 2.302453 6.348842 3.352500 2.058586 35 H 4.378018 4.953637 6.936587 2.522884 5.184639 36 H 4.785773 3.911476 5.444614 3.097263 5.164600 37 H 3.825247 4.606207 7.062937 3.842025 5.932258 38 H 5.199044 4.597064 6.386038 0.976439 2.440789 39 H 6.456632 4.490666 4.496179 2.321715 3.855014 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450069 42 H 5.850906 3.408413 6.088299 4.873189 2.131038 43 H 2.446998 6.809606 11.099116 6.173005 6.681562 44 H 8.000523 6.350295 7.067631 4.610712 3.128576 45 H 4.433103 8.685797 12.660779 7.042568 7.965597 46 H 4.898829 7.437315 10.140938 3.976953 6.031765 47 H 6.776344 10.845250 14.520876 8.507257 9.645855 48 H 7.111679 9.897037 12.404839 6.229641 8.143612 6 7 8 9 10 6 N 0.000000 7 N 5.083138 0.000000 8 N 6.952943 2.253224 0.000000 9 N 7.606587 10.681263 12.678821 0.000000 10 C 3.224169 2.970456 4.485743 10.370032 0.000000 11 C 2.492986 4.448789 5.927500 10.041521 1.560074 12 C 3.572229 2.424718 3.605066 10.414139 1.545752 13 C 4.664691 3.411212 4.380824 11.812130 1.533402 14 C 3.019106 5.375733 7.006758 10.087149 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646099 12.912488 2.575000 17 C 5.490906 3.698250 4.703212 12.204540 2.546233 18 C 1.376119 5.980597 7.747653 6.861637 4.431534 19 C 6.845332 5.212912 5.189188 14.208947 3.864437 20 C 6.825958 4.722364 5.238300 13.557957 3.841314 21 C 6.045946 2.196891 1.322757 12.266107 3.592383 22 C 2.313537 6.461599 7.933199 7.770891 4.805644 23 C 7.387939 5.367775 5.444549 14.479841 4.329657 24 C 2.451807 6.695909 8.596753 5.392259 5.540077 25 C 6.392530 1.322913 1.352326 11.723786 4.116078 26 C 3.740692 7.870482 9.662125 4.830555 6.826809 27 C 2.826851 6.505950 8.586382 4.832317 5.600754 28 C 4.874536 8.729454 10.589137 3.508878 7.925211 29 C 4.211455 7.517009 9.613758 3.510406 6.892684 30 C 5.067721 8.575645 10.571310 2.591160 7.958748 31 C 6.462399 9.707542 11.709323 1.162439 9.276188 32 H 3.327738 4.961398 6.080314 10.932576 2.142769 33 H 2.954650 2.728085 4.164349 9.436920 2.158644 34 H 4.049786 3.300329 3.916926 11.093588 2.193285 35 H 2.785944 5.282414 7.155232 9.300054 2.825146 36 H 4.056500 5.498393 6.956221 11.049920 2.763662 37 H 3.254022 6.380948 7.966988 10.131367 3.498595 38 H 3.777755 1.925354 4.054118 9.700622 1.932045 39 H 5.262237 3.551823 4.948273 11.501523 2.706502 40 H 7.577885 6.046855 5.739963 15.048890 4.727424 41 H 7.568123 5.301549 5.829052 13.968109 4.711478 42 H 6.396378 3.225999 2.151504 12.873572 4.000541 43 H 3.357286 7.318645 8.674082 7.742364 5.824544 44 H 7.097010 2.102349 2.148838 11.886323 4.950528 45 H 4.104015 8.277785 9.912139 5.632104 7.118155 46 H 2.444925 5.767893 7.928329 5.652853 4.819278 47 H 5.841530 9.676548 11.460766 3.490059 8.904349 48 H 4.841162 7.659348 9.816025 3.492966 7.220720 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438505 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822605 20 C 4.739935 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569725 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523634 24 C 4.935946 5.559448 7.037313 5.324591 3.581297 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165646 6.695183 8.331530 6.599625 4.727128 27 C 5.214504 5.811726 7.050161 5.366748 4.117581 28 C 7.356296 7.822904 9.434296 7.673186 5.973910 29 C 6.576290 7.078795 8.319426 6.637655 5.502616 30 C 7.537835 7.995416 9.434194 7.694612 6.303147 31 C 8.912041 9.317548 10.733014 9.000064 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147720 5.083965 3.426217 5.620472 6.463347 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911011 6.383691 5.610265 43 H 4.945876 5.446548 7.187401 5.796311 3.496817 44 H 6.481442 4.456799 5.009818 7.273568 6.979414 45 H 6.352648 6.870012 8.599409 6.907744 4.857678 46 H 4.559829 5.213292 6.203685 4.604369 3.708126 47 H 8.296549 8.725034 10.418675 8.649072 6.871381 48 H 7.039589 7.512588 8.569129 6.966241 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731627 4.287551 6.816626 4.489371 4.968110 22 C 6.652307 7.287900 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790310 1.469619 9.260200 9.158668 25 C 4.868459 4.321522 7.245384 5.534888 5.046610 26 C 9.121541 9.147842 2.509727 10.486507 10.512989 27 C 8.108496 7.569873 2.479904 9.408996 8.940799 28 C 10.316315 10.141113 3.778348 11.673626 11.519063 29 C 9.428783 8.737535 3.759335 10.712056 10.097860 30 C 10.459654 9.962886 4.270505 11.781724 11.336338 31 C 11.804694 11.180050 5.699206 13.112177 12.543593 32 H 2.737067 3.848251 4.306414 3.965325 4.814161 33 H 4.134940 4.488026 3.615739 5.466169 5.743749 34 H 2.891696 4.127453 4.771051 4.169371 5.121765 35 H 4.557347 3.838206 4.084241 5.576599 4.990202 36 H 3.362630 2.994980 5.340598 4.143309 3.838146 37 H 4.538616 4.624577 4.295114 5.499223 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659542 4.779513 7.089183 4.344958 5.339370 43 H 7.570611 8.327175 2.219003 8.912167 9.579552 44 H 5.755359 4.870745 7.951393 6.316567 5.500902 45 H 9.244941 9.539862 2.743336 10.612681 10.879387 46 H 7.344944 6.609490 2.665950 8.600246 7.968658 47 H 11.248124 11.171497 4.654609 12.614361 12.548303 48 H 9.768592 8.819927 4.627223 10.996824 10.146693 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034211 8.842611 0.000000 24 C 7.809767 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589222 7.938352 0.000000 26 C 8.860960 3.027165 11.096148 1.402481 9.063284 27 C 7.964215 3.773351 9.752127 1.402074 7.737755 28 C 9.897148 4.409801 12.199400 2.423938 9.886071 29 C 9.100131 4.955238 10.985592 2.424430 8.681763 30 C 10.010123 5.216334 12.154659 2.801100 9.716579 31 C 11.236128 6.621421 13.424527 4.229821 10.792505 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814903 6.126655 4.638948 3.869540 34 H 2.645420 4.587725 5.111642 6.034178 4.133730 35 H 6.388391 4.860809 5.730783 4.884353 6.510185 36 H 6.128439 5.779453 4.318536 6.387746 6.558242 37 H 6.990520 4.636660 5.932659 5.352263 7.578215 38 H 3.678116 5.655559 5.122435 5.609572 3.143103 39 H 4.679330 7.269670 3.373134 7.411562 4.271891 40 H 4.997364 8.505794 2.161842 9.976023 6.280265 41 H 5.756657 9.426394 2.144062 9.831602 5.516548 42 H 1.081221 6.931539 5.128252 8.198135 3.147717 43 H 7.601013 1.080641 9.813833 2.947279 8.460986 44 H 3.133524 8.476915 6.176835 8.503696 1.081383 45 H 9.019538 2.730976 11.340581 2.164020 9.448749 46 H 7.351771 4.035936 8.845529 2.145650 7.018419 47 H 10.754775 5.070998 13.190499 3.407457 10.803981 48 H 9.421969 5.897057 11.138252 3.408125 8.776293 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387776 33 H 5.721142 4.944192 6.821100 6.181761 7.024315 34 H 7.062262 6.492046 8.281284 7.799349 8.611933 35 H 6.220037 4.672105 7.159057 5.857747 7.008482 36 H 7.680654 6.352826 8.737937 7.591627 8.703933 37 H 6.509314 5.543310 7.605431 6.793192 7.733997 38 H 6.934323 5.261399 7.787771 6.336974 7.532050 39 H 8.798641 7.011783 9.683942 8.086950 9.371947 40 H 11.143496 10.233286 12.379583 11.563773 12.577496 41 H 11.211143 9.483310 12.144320 10.562407 11.853844 42 H 9.180957 8.513971 10.297794 9.706036 10.541622 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627778 8.152958 10.338842 8.975370 10.043383 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341319 3.261743 0.000000 34 H 9.973368 2.603377 1.780094 0.000000 35 H 8.249922 3.058834 4.249792 4.735872 0.000000 36 H 9.982307 2.499366 4.712258 4.526215 1.776515 37 H 9.042505 2.476770 4.853559 4.871831 1.774490 38 H 8.699066 4.031752 2.587880 3.459652 3.476232 39 H 10.520372 4.305859 4.524070 4.585745 3.527388 40 H 13.934700 4.492636 6.144181 4.649093 6.449378 41 H 12.998068 5.792900 6.597534 6.122849 5.550076 42 H 11.814054 4.889320 3.590347 2.545345 6.820986 43 H 6.631974 5.145994 4.654053 5.368062 5.917949 44 H 11.022279 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837741 5.915707 7.074721 6.688142 46 H 4.597401 5.567253 4.465466 5.991521 3.809948 47 H 2.673269 8.950976 7.705404 9.117834 8.180193 48 H 2.674341 8.044102 6.678971 8.328876 6.072683 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950464 6.148080 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392284 7.163625 4.507817 5.346325 4.632109 43 H 6.816167 5.599042 6.648982 8.330259 9.345329 44 H 7.241570 8.324757 3.667312 4.655989 7.096518 45 H 7.994192 6.725718 7.455419 9.302788 11.180642 46 H 5.517978 4.926174 4.358810 5.995195 9.476976 47 H 9.725448 8.521579 8.815301 10.740899 13.282385 48 H 7.835168 7.203313 6.429925 8.063317 11.906438 41 42 43 44 45 41 H 0.000000 42 H 6.217330 0.000000 43 H 10.471576 7.594981 0.000000 44 H 5.780934 4.164694 9.283710 0.000000 45 H 11.649246 9.216797 2.258564 10.095851 0.000000 46 H 8.464605 7.965496 4.788844 7.408633 4.295500 47 H 13.195290 11.108156 4.705749 11.263793 2.454264 48 H 10.506712 10.117305 6.341164 8.950932 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319867535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3534 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 3305 2878. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000506 -0.000002303 -0.000001567 2 9 0.000000350 -0.000001747 -0.000000306 3 9 -0.000000187 0.000000984 0.000000246 4 8 -0.000000225 0.000001098 0.000000488 5 7 -0.000000029 -0.000000708 0.000002323 6 7 0.000000072 -0.000000172 -0.000001101 7 7 -0.000000151 0.000000241 0.000002814 8 7 -0.000000045 -0.000000891 0.000004090 9 7 -0.000000353 0.000001843 -0.000000468 10 6 -0.000000041 0.000000028 0.000000135 11 6 0.000000097 -0.000000290 -0.000001209 12 6 0.000000136 -0.000001015 0.000001026 13 6 -0.000000061 0.000000279 0.000000206 14 6 -0.000000055 0.000000801 -0.000002061 15 6 0.000000229 -0.000000792 -0.000001280 16 6 0.000000104 -0.000000597 -0.000000148 17 6 -0.000000265 0.000001438 0.000000457 18 6 0.000000205 -0.000000853 -0.000001246 19 6 0.000000076 -0.000000400 -0.000000068 20 6 -0.000000340 0.000001689 0.000000460 21 6 0.000000107 -0.000001379 0.000002992 22 6 0.000000440 -0.000002078 -0.000001501 23 6 -0.000000143 0.000000749 0.000000268 24 6 0.000000118 -0.000000307 -0.000001068 25 6 -0.000000188 0.000000205 0.000003896 26 6 0.000000213 -0.000000936 -0.000001311 27 6 -0.000000158 0.000000894 -0.000000685 28 6 0.000000103 -0.000000404 -0.000001106 29 6 -0.000000282 0.000001466 -0.000000584 30 6 -0.000000146 0.000000804 -0.000000745 31 6 -0.000000076 0.000001445 -0.000000673 32 1 0.000000251 -0.000001017 -0.000001487 33 1 0.000000157 -0.000001084 0.000001071 34 1 0.000000306 -0.000001853 0.000000751 35 1 -0.000000193 0.000001512 -0.000001801 36 1 -0.000000113 0.000001143 -0.000002052 37 1 0.000000047 0.000000519 -0.000003012 38 1 -0.000000262 0.000001148 0.000001357 39 1 -0.000000423 0.000002157 0.000000596 40 1 0.000000222 -0.000001126 -0.000000239 41 1 -0.000000504 0.000002595 0.000000657 42 1 0.000000298 -0.000002235 0.000002685 43 1 0.000000582 -0.000002795 -0.000001646 44 1 -0.000000373 0.000000886 0.000004598 45 1 0.000000415 -0.000001861 -0.000001616 46 1 -0.000000237 0.000001394 -0.000000539 47 1 0.000000233 -0.000000877 -0.000001328 48 1 -0.000000418 0.000002402 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004598 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000017 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= -3.82D-11 DEPred=-6.64D-12 R= 5.75D+00 Trust test= 5.75D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.21177425D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 -0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 0.00000 0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20659 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 -0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 -0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 -0.00000 0.00000 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0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 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 0.000023 0.000004 NO Predicted change in Energy=-3.461602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709257 2.571364 2 9 0 -3.564335 -1.101392 1.742717 3 9 0 -7.000651 -1.092419 -1.427755 4 8 0 -0.861641 0.273347 -1.259778 5 7 0 -2.120108 2.033935 0.719881 6 7 0 1.546558 -1.026231 0.237131 7 7 0 -1.816567 2.732724 -0.393770 8 7 0 -3.499044 3.732972 0.722382 9 7 0 8.638083 0.955661 -1.671411 10 6 0 -1.551099 -0.214858 -0.139021 11 6 0 -0.886720 -1.567960 0.262908 12 6 0 -1.421560 0.801591 1.018304 13 6 0 -3.028170 -0.455069 -0.473508 14 6 0 -0.802797 -2.519039 -0.932072 15 6 0 0.476096 -1.389250 0.874508 16 6 0 -3.962144 -0.883090 0.470034 17 6 0 -3.505823 -0.255407 -1.770191 18 6 0 2.646862 -0.972226 1.061826 19 6 0 -5.298107 -1.104232 0.181632 20 6 0 -4.838129 -0.464443 -2.111034 21 6 0 -3.125361 2.640810 1.368315 22 6 0 2.399014 -1.310553 2.369016 23 6 0 -5.713728 -0.885735 -1.123077 24 6 0 3.941211 -0.567679 0.495449 25 6 0 -2.673279 3.739748 -0.348530 26 6 0 5.121316 -0.598869 1.252636 27 6 0 4.005424 -0.137058 -0.837313 28 6 0 6.329457 -0.207853 0.701079 29 6 0 5.208908 0.255598 -1.400077 30 6 0 6.380271 0.223316 -0.632148 31 6 0 7.625041 0.627029 -1.205568 32 1 0 -1.531936 -2.012258 1.027360 33 1 0 -0.362464 1.029550 1.164184 34 1 0 -1.834810 0.404879 1.945670 35 1 0 -0.143711 -2.105433 -1.696721 36 1 0 -1.792604 -2.678735 -1.367360 37 1 0 -0.405875 -3.486446 -0.613722 38 1 0 -1.052409 1.228943 -1.322045 39 1 0 -2.797163 0.066053 -2.525140 40 1 0 -5.986650 -1.434919 0.949957 41 1 0 -5.197077 -0.306498 -3.121716 42 1 0 -3.540247 2.262336 2.292255 43 1 0 3.081812 -1.342822 3.205992 44 1 0 -2.693217 4.502185 -1.115133 45 1 0 5.103086 -0.937930 2.283169 46 1 0 3.093030 -0.114496 -1.422630 47 1 0 7.237081 -0.236587 1.294437 48 1 0 5.248654 0.588884 -2.431712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603965 4.267252 6.291342 0.000000 5 N 5.065619 3.600313 6.181111 2.932995 0.000000 6 N 2.560129 5.328571 8.708101 3.119145 4.800219 7 N 5.924165 4.724374 6.524996 2.776759 1.349319 8 N 7.146085 4.941297 6.337882 4.780571 2.188195 9 N 9.347201 12.836929 15.774157 9.533087 11.073375 10 C 3.855029 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361181 2.389480 3.834543 12 C 3.663269 2.955944 6.379399 2.404622 1.447652 13 C 5.009698 2.369991 4.134902 2.417159 2.905838 14 C 3.915618 4.097598 6.379212 2.812165 5.019345 15 C 1.747908 4.142672 7.828810 3.018103 4.299114 16 C 5.222580 1.351158 3.588586 3.733996 3.458982 17 C 6.249027 3.613811 3.609941 2.744413 3.655372 18 C 2.535927 6.249741 9.964284 4.387583 5.646054 19 C 6.528529 2.333015 2.342845 4.863910 4.498608 20 C 7.393880 4.108485 2.353237 4.132969 4.652269 21 C 5.946978 3.786417 6.064065 4.199545 1.341379 22 C 1.711330 5.999794 10.139860 5.129206 5.858985 23 C 7.487970 3.588757 1.338551 4.990482 4.983479 24 C 3.976784 7.627171 11.121979 5.182232 6.599875 25 C 7.065167 5.348263 6.575767 4.016010 2.087414 26 C 4.701655 8.713968 12.424580 6.547424 7.723582 27 C 4.970654 8.055293 11.063228 4.902573 6.682829 28 C 6.075740 9.988520 13.527977 7.469163 8.741917 29 C 6.288125 9.417451 12.283780 6.072196 7.833976 30 C 6.762372 10.309705 13.468973 7.269230 8.795611 31 C 8.187135 11.699656 14.728094 8.494221 10.032680 32 H 2.769453 2.339243 6.064696 3.302164 4.100264 33 H 3.272981 3.889420 7.435484 2.587781 2.072560 34 H 3.395210 2.302455 6.348843 3.352500 2.058586 35 H 4.378023 4.953635 6.936582 2.522883 5.184638 36 H 4.785777 3.911473 5.444612 3.097266 5.164600 37 H 3.825256 4.606209 7.062938 3.842025 5.932259 38 H 5.199035 4.597064 6.386038 0.976439 2.440789 39 H 6.456629 4.490666 4.496179 2.321715 3.855013 40 H 6.931662 2.570470 2.607493 5.836679 5.199618 41 H 8.349397 5.192342 2.596162 4.753845 5.450067 42 H 5.850897 3.408407 6.088289 4.873187 2.131038 43 H 2.446997 6.809606 11.099116 6.173000 6.681558 44 H 8.000514 6.350293 7.067624 4.610712 3.128576 45 H 4.433104 8.685793 12.660777 7.042559 7.965575 46 H 4.898830 7.437331 10.140945 3.976979 6.031825 47 H 6.776344 10.845249 14.520875 8.507252 9.645848 48 H 7.111680 9.897053 12.404846 6.229662 8.143670 6 7 8 9 10 6 N 0.000000 7 N 5.083148 0.000000 8 N 6.952955 2.253224 0.000000 9 N 7.606587 10.681294 12.678862 0.000000 10 C 3.224174 2.970456 4.485740 10.370042 0.000000 11 C 2.492986 4.448789 5.927498 10.041521 1.560074 12 C 3.572239 2.424718 3.605066 10.414160 1.545752 13 C 4.664694 3.411212 4.380818 11.812137 1.533402 14 C 3.019102 5.375734 7.006754 10.087139 2.549144 15 C 1.297660 4.884210 6.485525 8.865571 2.552638 16 C 5.515482 4.292292 4.646092 12.912495 2.575000 17 C 5.490908 3.698249 4.703204 12.204544 2.546233 18 C 1.376119 5.980603 7.747662 6.861637 4.431536 19 C 6.845335 5.212911 5.189179 14.208953 3.864437 20 C 6.825959 4.722362 5.238290 13.557960 3.841314 21 C 6.045957 2.196891 1.322757 12.266143 3.592381 22 C 2.313537 6.461594 7.933198 7.770892 4.805641 23 C 7.387941 5.367774 5.444538 14.479845 4.329656 24 C 2.451807 6.695923 8.596772 5.392259 5.540081 25 C 6.392541 1.322913 1.352326 11.723825 4.116077 26 C 3.740693 7.870476 9.662123 4.830556 6.826807 27 C 2.826849 6.505994 8.586432 4.832317 5.600769 28 C 4.874537 8.729456 10.589144 3.508879 7.925211 29 C 4.211454 7.517055 9.613812 3.510406 6.892698 30 C 5.067721 8.575670 10.571343 2.591161 7.958756 31 C 6.462399 9.707571 11.709361 1.162439 9.276197 32 H 3.327737 4.961399 6.080312 10.932575 2.142769 33 H 2.954662 2.728083 4.164350 9.436944 2.158644 34 H 4.049794 3.300329 3.916926 11.093608 2.193285 35 H 2.785941 5.282414 7.155228 9.300046 2.825145 36 H 4.056497 5.498395 6.956216 11.049911 2.763663 37 H 3.254013 6.380949 7.966986 10.131348 3.498595 38 H 3.777760 1.925354 4.054117 9.700638 1.932045 39 H 5.262238 3.551822 4.948266 11.501527 2.706502 40 H 7.577887 6.046854 5.739954 15.048896 4.727424 41 H 7.568123 5.301548 5.829042 13.968110 4.711478 42 H 6.396389 3.225999 2.151504 12.873608 4.000538 43 H 3.357286 7.318640 8.674080 7.742366 5.824541 44 H 7.097021 2.102349 2.148838 11.886364 4.950527 45 H 4.104018 8.277760 9.912115 5.632104 7.118147 46 H 2.444923 5.767960 7.928400 5.652853 4.819301 47 H 5.841531 9.676539 11.460760 3.490060 8.904346 48 H 4.841161 7.659413 9.816100 3.492966 7.220739 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394913 3.824096 4.485284 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438511 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842503 5.822606 20 C 4.739935 4.802972 2.440806 4.679233 6.165202 21 C 4.893586 2.531437 3.603641 6.108201 5.427313 22 C 3.911266 4.569722 6.185961 4.754914 2.436670 23 C 5.068174 5.084810 2.796361 5.178939 6.523634 24 C 4.935945 5.559459 7.037316 5.324587 3.581297 25 C 5.633597 3.473874 4.211657 6.558325 6.141743 26 C 6.165647 6.695180 8.331529 6.599630 4.727129 27 C 5.214503 5.811758 7.050172 5.366730 4.117580 28 C 7.356296 7.822907 9.434296 7.673187 5.973911 29 C 6.576289 7.078826 8.319437 6.637638 5.502615 30 C 7.537835 7.995434 9.434200 7.694604 6.303147 31 C 8.912041 9.317568 10.733021 9.000055 7.713593 32 H 1.094573 2.816027 2.629859 2.151242 2.108007 33 H 2.798964 1.093128 3.462963 4.144956 2.576371 34 H 2.760916 1.090029 2.831261 4.230336 3.115538 35 H 2.163581 4.177924 3.541194 1.090941 2.740127 36 H 2.170765 4.235769 2.696346 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718626 38 H 3.219036 2.407516 2.731216 3.776473 3.743809 39 H 3.754065 3.871601 2.129349 3.632914 4.938597 40 H 5.147720 5.083964 3.426217 5.620470 6.463348 41 H 5.623713 5.711581 3.426257 5.385126 7.023322 42 H 5.082383 2.871508 3.911005 6.383687 5.610267 43 H 4.945875 5.446545 7.187399 5.796313 3.496817 44 H 6.481442 4.456799 5.009815 7.273567 6.979415 45 H 6.352651 6.869995 8.599404 6.907759 4.857680 46 H 4.559826 5.213339 6.203701 4.604339 3.708125 47 H 8.296551 8.725029 10.418672 8.649079 6.871382 48 H 7.039586 7.512630 8.569143 6.966216 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810996 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731620 4.287545 6.816635 4.489363 4.968102 22 C 6.652307 7.287898 1.372822 8.004554 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909687 7.790311 1.469619 9.260203 9.158669 25 C 4.868455 4.321517 7.245391 5.534883 5.046604 26 C 9.121541 9.147840 2.509727 10.486507 10.512987 27 C 8.108506 7.569881 2.479904 9.409004 8.940804 28 C 10.316316 10.141112 3.778348 11.673627 11.519062 29 C 9.428793 8.737543 3.759335 10.712064 10.097865 30 C 10.459661 9.962890 4.270505 11.781729 11.336341 31 C 11.804701 11.180055 5.699207 13.112183 12.543596 32 H 2.737069 3.848252 4.306414 3.965326 4.814163 33 H 4.134940 4.488025 3.615747 5.466169 5.743748 34 H 2.891698 4.127454 4.771057 4.169373 5.121766 35 H 4.557344 3.838202 4.084242 5.576595 4.990197 36 H 3.362627 2.994981 5.340597 4.143306 3.838146 37 H 4.538617 4.624577 4.295109 5.499224 5.569500 38 H 4.017312 2.902304 4.920629 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149058 40 H 2.152548 3.865870 8.646625 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659534 4.779506 7.089193 4.344949 5.339361 43 H 7.570610 8.327173 2.219003 8.912167 9.579551 44 H 5.755356 4.870740 7.951400 6.316562 5.500896 45 H 9.244938 9.539858 2.743337 10.612678 10.879383 46 H 7.344958 6.609502 2.665950 8.600257 7.968667 47 H 11.248122 11.171494 4.654609 12.614360 12.548301 48 H 9.768605 8.819938 4.627223 10.996835 10.146701 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034203 8.842611 0.000000 24 C 7.809784 2.537811 9.794827 0.000000 25 C 2.087964 7.656288 5.589216 7.938369 0.000000 26 C 8.860958 3.027165 11.096148 1.402481 9.063280 27 C 7.964259 3.773352 9.752133 1.402074 7.737804 28 C 9.897154 4.409801 12.199400 2.423938 9.886075 29 C 9.100179 4.955240 10.985598 2.424430 8.681816 30 C 10.010153 5.216335 12.154663 2.801100 9.716609 31 C 11.236161 6.621422 13.424531 4.229822 10.792541 32 H 4.930141 4.212457 4.835372 5.685514 6.023396 33 H 3.204906 3.814900 6.126655 4.638961 3.869540 34 H 2.645420 4.587722 5.111643 6.034188 4.133731 35 H 6.388388 4.860813 5.730779 4.884351 6.510182 36 H 6.128435 5.779455 4.318534 6.387743 6.558241 37 H 6.990518 4.636662 5.932660 5.352253 7.578214 38 H 3.678115 5.655554 5.122435 5.609579 3.143102 39 H 4.679325 7.269668 3.373134 7.411563 4.271886 40 H 4.997356 8.505795 2.161842 9.976026 6.280260 41 H 5.756649 9.426392 2.144062 9.831602 5.516541 42 H 1.081221 6.931540 5.128242 8.198152 3.147717 43 H 7.601012 1.080640 9.813832 2.947280 8.460982 44 H 3.133524 8.476912 6.176830 8.503713 1.081383 45 H 9.019517 2.730975 11.340578 2.164020 9.448723 46 H 7.351834 4.035938 8.845538 2.145650 7.018490 47 H 10.754770 5.070998 13.190498 3.407457 10.803972 48 H 9.422034 5.897059 11.138261 3.408126 8.776367 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136426 8.072412 7.514959 8.387775 33 H 5.721138 4.944230 6.821103 6.181798 7.024336 34 H 7.062259 6.492074 8.281286 7.799377 8.611949 35 H 6.220044 4.672087 7.159061 5.857730 7.008475 36 H 7.680659 6.352811 8.737939 7.591611 8.703926 37 H 6.509319 5.543279 7.605430 6.793161 7.733980 38 H 6.934318 5.261425 7.787770 6.337001 7.532063 39 H 8.798638 7.011790 9.683941 8.086957 9.371950 40 H 11.143496 10.233294 12.379585 11.563781 12.577501 41 H 11.211141 9.483313 12.144319 10.562411 11.853845 42 H 9.180957 8.514014 10.297802 9.706082 10.541651 43 H 2.920384 4.319171 4.255578 5.319338 5.297541 44 H 9.627773 8.153009 10.338846 8.975426 10.043415 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341342 3.261744 0.000000 34 H 9.973386 2.603378 1.780094 0.000000 35 H 8.249914 3.058834 4.249793 4.735873 0.000000 36 H 9.982299 2.499365 4.712260 4.526215 1.776515 37 H 9.042487 2.476771 4.853560 4.871832 1.774489 38 H 8.699081 4.031753 2.587878 3.459652 3.476230 39 H 10.520376 4.305861 4.524069 4.585746 3.527384 40 H 13.934706 4.492637 6.144181 4.649094 6.449374 41 H 12.998069 5.792902 6.597533 6.122850 5.550071 42 H 11.814087 4.889317 3.590349 2.545345 6.820982 43 H 6.631976 5.145994 4.654049 5.368058 5.917953 44 H 11.022317 6.955344 4.763076 5.185874 7.106254 45 H 4.580463 6.837745 5.915687 7.074705 6.688159 46 H 4.597401 5.567249 4.465522 5.991561 3.809915 47 H 2.673270 8.950977 7.705398 9.117829 8.180202 48 H 2.674341 8.044099 6.679020 8.328913 6.072657 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977423 4.811925 0.000000 39 H 3.143796 4.689566 2.417420 0.000000 40 H 4.950460 6.148081 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772281 2.500857 4.298288 42 H 6.392278 7.163622 4.507816 5.346320 4.632100 43 H 6.816169 5.599045 6.648976 8.330256 9.345329 44 H 7.241570 8.324756 3.667312 4.655984 7.096513 45 H 7.994205 6.725739 7.455403 9.302783 11.180640 46 H 5.517953 4.926126 4.358854 5.995207 9.476987 47 H 9.725455 8.521586 8.815294 10.740895 13.282384 48 H 7.835145 7.203270 6.429964 8.063328 11.906449 41 42 43 44 45 41 H 0.000000 42 H 6.217321 0.000000 43 H 10.471574 7.594981 0.000000 44 H 5.780927 4.164694 9.283706 0.000000 45 H 11.649243 9.216778 2.258559 10.095824 0.000000 46 H 8.464611 7.965555 4.788847 7.408708 4.295500 47 H 13.195287 11.108153 4.705747 11.263784 2.454263 48 H 10.506718 10.117366 6.341167 8.951013 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758247 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317524060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3064. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2719 1556. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2836 2652. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000435 -0.000002269 -0.000001599 2 9 0.000000348 -0.000001735 -0.000000371 3 9 -0.000000120 0.000000993 0.000000289 4 8 -0.000000196 0.000001073 0.000000434 5 7 0.000000150 -0.000000792 0.000002080 6 7 0.000000240 -0.000000051 -0.000001114 7 7 -0.000000201 0.000000266 0.000002827 8 7 -0.000000062 -0.000000639 0.000004010 9 7 -0.000000242 0.000001886 -0.000000499 10 6 0.000000098 0.000000123 0.000000075 11 6 0.000000090 -0.000000284 -0.000001141 12 6 0.000000136 -0.000000912 0.000001107 13 6 -0.000000049 0.000000296 0.000000101 14 6 -0.000000023 0.000000742 -0.000002113 15 6 0.000000158 -0.000000906 -0.000001196 16 6 0.000000046 -0.000000678 0.000000105 17 6 -0.000000363 0.000001433 0.000000335 18 6 0.000000155 -0.000000890 -0.000001290 19 6 0.000000153 -0.000000402 0.000000052 20 6 -0.000000307 0.000001688 0.000000509 21 6 0.000000070 -0.000001404 0.000003055 22 6 0.000000533 -0.000002069 -0.000001546 23 6 -0.000000254 0.000000782 0.000000009 24 6 0.000000086 -0.000000269 -0.000001105 25 6 -0.000000195 0.000000034 0.000004010 26 6 0.000000130 -0.000000992 -0.000001288 27 6 -0.000000152 0.000000905 -0.000000650 28 6 0.000000182 -0.000000435 -0.000000974 29 6 -0.000000417 0.000001474 -0.000000616 30 6 -0.000000151 0.000000824 -0.000000783 31 6 -0.000000174 0.000001408 -0.000000661 32 1 0.000000212 -0.000000979 -0.000001484 33 1 0.000000138 -0.000001110 0.000001087 34 1 0.000000289 -0.000001890 0.000000741 35 1 -0.000000193 0.000001528 -0.000001795 36 1 -0.000000121 0.000001161 -0.000002045 37 1 0.000000025 0.000000531 -0.000002985 38 1 -0.000000279 0.000001117 0.000001391 39 1 -0.000000412 0.000002137 0.000000639 40 1 0.000000181 -0.000001134 -0.000000231 41 1 -0.000000507 0.000002584 0.000000678 42 1 0.000000243 -0.000002270 0.000002772 43 1 0.000000574 -0.000002797 -0.000001659 44 1 -0.000000358 0.000000852 0.000004608 45 1 0.000000432 -0.000001885 -0.000001656 46 1 -0.000000192 0.000001416 -0.000000507 47 1 0.000000268 -0.000000895 -0.000001344 48 1 -0.000000405 0.000002434 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004608 RMS 0.000001255 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 0.000000042 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -1.41D-11 DEPred=-3.46D-12 R= 4.07D+00 Trust test= 4.07D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.20629409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63846 0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 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-0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000452 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.005119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709300 2.571365 2 9 0 -3.564329 -1.101361 1.742732 3 9 0 -7.000664 -1.092413 -1.427720 4 8 0 -0.861640 0.273303 -1.259802 5 7 0 -2.120075 2.033937 0.719838 6 7 0 1.546547 -1.026237 0.237139 7 7 0 -1.816535 2.732702 -0.393828 8 7 0 -3.498973 3.733004 0.722334 9 7 0 8.638050 0.955759 -1.671378 10 6 0 -1.551096 -0.214876 -0.139033 11 6 0 -0.886730 -1.567977 0.262918 12 6 0 -1.421541 0.801589 1.018276 13 6 0 -3.028171 -0.455080 -0.473507 14 6 0 -0.802814 -2.519077 -0.932046 15 6 0 0.476089 -1.389271 0.874515 16 6 0 -3.962145 -0.883078 0.470048 17 6 0 -3.505831 -0.255437 -1.770190 18 6 0 2.646853 -0.972243 1.061829 19 6 0 -5.298111 -1.104213 0.181657 20 6 0 -4.838141 -0.464467 -2.111023 21 6 0 -3.125304 2.640844 1.368278 22 6 0 2.399013 -1.310592 2.369016 23 6 0 -5.713738 -0.885734 -1.123054 24 6 0 3.941198 -0.567677 0.495456 25 6 0 -2.673225 3.739745 -0.348590 26 6 0 5.121321 -0.598965 1.252611 27 6 0 4.005387 -0.136938 -0.837268 28 6 0 6.329457 -0.207923 0.701060 29 6 0 5.208866 0.255744 -1.400026 30 6 0 6.380247 0.223368 -0.632128 31 6 0 7.625011 0.627105 -1.205542 32 1 0 -1.531950 -2.012256 1.027377 33 1 0 -0.362442 1.029535 1.164150 34 1 0 -1.834794 0.404894 1.945648 35 1 0 -0.143718 -2.105493 -1.696698 36 1 0 -1.792622 -2.678765 -1.367337 37 1 0 -0.405909 -3.486485 -0.613678 38 1 0 -1.052400 1.228900 -1.322083 39 1 0 -2.797172 0.066004 -2.525149 40 1 0 -5.986653 -1.434881 0.949990 41 1 0 -5.197093 -0.306537 -3.121706 42 1 0 -3.540186 2.262393 2.292230 43 1 0 3.081814 -1.342864 3.205989 44 1 0 -2.693157 4.502170 -1.115206 45 1 0 5.103109 -0.938128 2.283111 46 1 0 3.092979 -0.114303 -1.422561 47 1 0 7.237096 -0.236734 1.294392 48 1 0 5.248594 0.589123 -2.431632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603985 4.267253 6.291343 0.000000 5 N 5.065649 3.600316 6.181118 2.932996 0.000000 6 N 2.560129 5.328556 8.708097 3.119135 4.800185 7 N 5.924196 4.724375 6.525001 2.776757 1.349319 8 N 7.146113 4.941313 6.337919 4.780578 2.188195 9 N 9.347199 12.836898 15.774149 9.533061 11.073285 10 C 3.855045 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094692 6.361180 2.389481 3.834541 12 C 3.663298 2.955943 6.379401 2.404624 1.447652 13 C 5.009708 2.369991 4.134902 2.417160 2.905842 14 C 3.915602 4.097599 6.379216 2.812165 5.019346 15 C 1.747907 4.142665 7.828808 3.018108 4.299109 16 C 5.222584 1.351158 3.588585 3.733997 3.458987 17 C 6.249036 3.613811 3.609941 2.744414 3.655378 18 C 2.535926 6.249727 9.964280 4.387583 5.646032 19 C 6.528529 2.333015 2.342845 4.863911 4.498614 20 C 7.393886 4.108485 2.353237 4.132970 4.652276 21 C 5.947006 3.786431 6.064093 4.199552 1.341379 22 C 1.711330 5.999788 10.139858 5.129220 5.858994 23 C 7.487972 3.588757 1.338550 4.990483 4.983487 24 C 3.976783 7.627152 11.121974 5.182222 6.599831 25 C 7.065197 5.348271 6.575789 4.016013 2.087413 26 C 4.701654 8.713963 12.424580 6.547434 7.723590 27 C 4.970652 8.055254 11.063215 4.902528 6.682706 28 C 6.075739 9.988509 13.527977 7.469165 8.741904 29 C 6.288123 9.417411 12.283766 6.072150 7.833848 30 C 6.762370 10.309678 13.468965 7.269208 8.795535 31 C 8.187133 11.699627 14.728085 8.494196 10.032595 32 H 2.769451 2.339237 6.064688 3.302164 4.100262 33 H 3.273012 3.889416 7.435486 2.587785 2.072561 34 H 3.395238 2.302449 6.348838 3.352500 2.058586 35 H 4.378006 4.953639 6.936597 2.522887 5.184642 36 H 4.785765 3.911480 5.444617 3.097257 5.164599 37 H 3.825228 4.606202 7.062934 3.842027 5.932258 38 H 5.199061 4.597064 6.386040 0.976439 2.440790 39 H 6.456639 4.490666 4.496179 2.321715 3.855018 40 H 6.931660 2.570472 2.607491 5.836681 5.199624 41 H 8.349402 5.192342 2.596162 4.753846 5.450075 42 H 5.850921 3.408426 6.088322 4.873194 2.131038 43 H 2.446999 6.809602 11.099115 6.173016 6.681571 44 H 8.000543 6.350300 7.067647 4.610713 3.128575 45 H 4.433103 8.685801 12.660781 7.042586 7.965637 46 H 4.898826 7.437279 10.140925 3.976901 6.031645 47 H 6.776345 10.845247 14.520878 8.507265 9.645865 48 H 7.111678 9.897003 12.404827 6.229597 8.143496 6 7 8 9 10 6 N 0.000000 7 N 5.083116 0.000000 8 N 6.952918 2.253224 0.000000 9 N 7.606587 10.681199 12.678734 0.000000 10 C 3.224160 2.970454 4.485748 10.370013 0.000000 11 C 2.492987 4.448786 5.927503 10.041523 1.560074 12 C 3.572208 2.424718 3.605066 10.414096 1.545752 13 C 4.664685 3.411212 4.380838 11.812116 1.533402 14 C 3.019116 5.375732 7.006766 10.087171 2.549144 15 C 1.297660 4.884207 6.485521 8.865571 2.552638 16 C 5.515471 4.292294 4.646115 12.912472 2.575001 17 C 5.490904 3.698252 4.703231 12.204532 2.546234 18 C 1.376119 5.980585 7.747632 6.861637 4.431530 19 C 6.845327 5.212913 5.189209 14.208934 3.864438 20 C 6.825957 4.722367 5.238324 13.557952 3.841315 21 C 6.045921 2.196892 1.322757 12.266032 3.592389 22 C 2.313537 6.461608 7.933200 7.770889 4.805649 23 C 7.387936 5.367778 5.444573 14.479833 4.329657 24 C 2.451807 6.695881 8.596713 5.392258 5.540067 25 C 6.392506 1.322913 1.352326 11.723706 4.116080 26 C 3.740689 7.870490 9.662124 4.830555 6.826811 27 C 2.826853 6.505863 8.586282 4.832318 5.600724 28 C 4.874535 8.729447 10.589117 3.508878 7.925208 29 C 4.211457 7.516915 9.613647 3.510407 6.892654 30 C 5.067721 8.575592 10.571240 2.591161 7.958731 31 C 6.462399 9.707483 11.709242 1.162439 9.276170 32 H 3.327740 4.961395 6.080316 10.932580 2.142768 33 H 2.954622 2.728087 4.164346 9.436871 2.158644 34 H 4.049766 3.300329 3.916926 11.093548 2.193284 35 H 2.785950 5.282416 7.155243 9.300073 2.825149 36 H 4.056506 5.498388 6.956231 11.049938 2.763660 37 H 3.254042 6.380947 7.966994 10.131410 3.498595 38 H 3.777743 1.925352 4.054122 9.700589 1.932044 39 H 5.262235 3.551825 4.948289 11.501517 2.706501 40 H 7.577879 6.046857 5.739984 15.048876 4.727425 41 H 7.568123 5.301553 5.829078 13.968108 4.711479 42 H 6.396353 3.225999 2.151505 12.873496 4.000547 43 H 3.357286 7.318658 8.674085 7.742360 5.824551 44 H 7.096986 2.102348 2.148839 11.886237 4.950529 45 H 4.104010 8.277830 9.912180 5.632105 7.118168 46 H 2.444930 5.767761 7.928189 5.652854 4.819232 47 H 5.841528 9.676563 11.460771 3.490058 8.904353 48 H 4.841165 7.659218 9.815876 3.492967 7.220680 11 12 13 14 15 11 C 0.000000 12 C 2.543901 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900436 3.069618 0.000000 15 C 1.504414 2.901988 3.869071 2.485099 0.000000 16 C 3.157557 3.097309 1.394914 3.824099 4.485280 17 C 3.565947 3.638284 1.396210 3.623927 4.912812 18 C 3.671426 4.438492 5.901747 4.274160 2.218382 19 C 4.436436 4.399977 2.450150 4.842506 5.822601 20 C 4.739934 4.802974 2.440806 4.679238 6.165203 21 C 4.893590 2.531437 3.603659 6.108211 5.427307 22 C 3.911266 4.569731 6.185965 4.754908 2.436670 23 C 5.068173 5.084811 2.796362 5.178944 6.523632 24 C 4.935946 5.559424 7.037306 5.324601 3.581296 25 C 5.633597 3.473873 4.211668 6.558331 6.141739 26 C 6.165643 6.695186 8.331532 6.599617 4.727126 27 C 5.214507 5.811663 7.050140 5.366784 4.117582 28 C 7.356294 7.822897 9.434294 7.673184 5.973909 29 C 6.576293 7.078731 8.319405 6.637691 5.502617 30 C 7.537836 7.995378 9.434182 7.694629 6.303147 31 C 8.912042 9.317506 10.733001 9.000084 7.713592 32 H 1.094573 2.816025 2.629853 2.151243 2.108008 33 H 2.798959 1.093128 3.462964 4.144951 2.576363 34 H 2.760911 1.090029 2.831257 4.230332 3.115531 35 H 2.163581 4.177923 3.541204 1.090941 2.740122 36 H 2.170765 4.235766 2.696347 1.093023 3.440312 37 H 2.163395 4.699187 4.010651 1.093055 2.718629 38 H 3.219037 2.407518 2.731217 3.776473 3.743813 39 H 3.754065 3.871603 2.129348 3.632916 4.938600 40 H 5.147718 5.083965 3.426218 5.620474 6.463343 41 H 5.623712 5.711584 3.426258 5.385130 7.023324 42 H 5.082388 2.871508 3.911025 6.383699 5.610260 43 H 4.945876 5.446557 7.187404 5.796305 3.496818 44 H 6.481442 4.456798 5.009824 7.273572 6.979411 45 H 6.352642 6.870042 8.599418 6.907718 4.857673 46 H 4.559834 5.213199 6.203654 4.604427 3.708128 47 H 8.296547 8.725042 10.418678 8.649062 6.871380 48 H 7.039594 7.512504 8.569099 6.966291 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636039 6.810996 0.000000 19 C 1.384513 2.782516 7.994659 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731641 4.287566 6.816606 4.489388 4.968128 22 C 6.652306 7.287905 1.372822 8.004551 8.553541 23 C 2.367712 2.385564 8.641798 1.386633 1.385719 24 C 7.909674 7.790307 1.469619 9.260192 9.158666 25 C 4.868467 4.321534 7.245367 5.534899 5.046625 26 C 9.121539 9.147846 2.509726 10.486504 10.512992 27 C 8.108474 7.569859 2.479903 9.408979 8.940789 28 C 10.316310 10.141115 3.778347 11.673622 11.519065 29 C 9.428761 8.737520 3.759334 10.712038 10.097849 30 C 10.459640 9.962879 4.270504 11.781712 11.336334 31 C 11.804679 11.180043 5.699206 13.112165 12.543587 32 H 2.737061 3.848247 4.306415 3.965318 4.814156 33 H 4.134940 4.488028 3.615722 5.466168 5.743751 34 H 2.891692 4.127451 4.771038 4.169368 5.121763 35 H 4.557353 3.838217 4.084240 5.576607 4.990214 36 H 3.362634 2.994978 5.340600 4.143314 3.838146 37 H 4.538612 4.624576 4.295124 5.499219 5.569498 38 H 4.017313 2.902306 4.920624 5.072545 4.221582 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646616 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659560 4.779530 7.089161 4.344980 5.339390 43 H 7.570610 8.327180 2.219003 8.912165 9.579555 44 H 5.755367 4.870755 7.951377 6.316578 5.500917 45 H 9.244947 9.539872 2.743334 10.612684 10.879393 46 H 7.344914 6.609467 2.665949 8.600222 7.968642 47 H 11.248124 11.171503 4.654609 12.614361 12.548309 48 H 9.768564 8.819906 4.627223 10.996802 10.146677 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034230 8.842611 0.000000 24 C 7.809730 2.537810 9.794821 0.000000 25 C 2.087964 7.656296 5.589237 7.938317 0.000000 26 C 8.860958 3.027166 11.096149 1.402481 9.063288 27 C 7.964124 3.773348 9.752115 1.402074 7.737656 28 C 9.897129 4.409801 12.199400 2.423938 9.886057 29 C 9.100033 4.955236 10.985579 2.424430 8.681655 30 C 10.010061 5.216332 12.154652 2.801099 9.716514 31 C 11.236057 6.621419 13.424519 4.229821 10.792431 32 H 4.930145 4.212457 4.835365 5.685516 6.023396 33 H 3.204901 3.814909 6.126657 4.638918 3.869539 34 H 2.645420 4.587729 5.111639 6.034156 4.133730 35 H 6.388400 4.860800 5.730793 4.884359 6.510192 36 H 6.128448 5.779450 4.318539 6.387753 6.558245 37 H 6.990524 4.636654 5.932656 5.352285 7.578218 38 H 3.678119 5.655570 5.122437 5.609559 3.143104 39 H 4.679343 7.269677 3.373134 7.411561 4.271902 40 H 4.997381 8.505790 2.161841 9.976014 6.280276 41 H 5.756676 9.426398 2.144062 9.831603 5.516564 42 H 1.081222 6.931536 5.128274 8.198096 3.147717 43 H 7.601016 1.080641 9.813833 2.947277 8.460994 44 H 3.133524 8.476921 6.176850 8.503661 1.081383 45 H 9.019576 2.730978 11.340585 2.164019 9.448794 46 H 7.351644 4.035933 8.845511 2.145650 7.018277 47 H 10.754779 5.070999 13.190502 3.407458 10.803991 48 H 9.421839 5.897054 11.138236 3.408125 8.776143 26 27 28 29 30 26 C 0.000000 27 C 2.413789 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805449 6.136434 8.072411 7.514966 8.387778 33 H 5.721145 4.944114 6.821090 6.181685 7.024271 34 H 7.062264 6.491989 8.281277 7.799291 8.611898 35 H 6.220024 4.672141 7.159051 5.857782 7.008496 36 H 7.680645 6.352855 8.737934 7.591657 8.703947 37 H 6.509307 5.543373 7.605436 6.793256 7.734032 38 H 6.934333 5.261346 7.787771 6.336920 7.532023 39 H 8.798647 7.011771 9.683946 8.086937 9.371942 40 H 11.143492 10.233270 12.379578 11.563755 12.577484 41 H 11.211148 9.483304 12.144324 10.562401 11.853843 42 H 9.180952 8.513883 10.297773 9.705941 10.541559 43 H 2.920387 4.319164 4.255578 5.319331 5.297536 44 H 9.627783 8.152856 10.338828 8.975256 10.043315 45 H 1.085031 3.403478 2.130730 3.873243 3.388034 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872710 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787855 0.000000 33 H 8.341271 3.261740 0.000000 34 H 9.973330 2.603373 1.780094 0.000000 35 H 8.249939 3.058834 4.249788 4.735870 0.000000 36 H 9.982324 2.499368 4.712254 4.526213 1.776515 37 H 9.042545 2.476768 4.853555 4.871826 1.774490 38 H 8.699034 4.031752 2.587884 3.459652 3.476235 39 H 10.520366 4.305855 4.524073 4.585744 3.527399 40 H 13.934687 4.492630 6.144181 4.649090 6.449385 41 H 12.998066 5.792895 6.597538 6.122847 5.550088 42 H 11.813983 4.889323 3.590342 2.545345 6.820994 43 H 6.631970 5.145994 4.654062 5.368069 5.917940 44 H 11.022200 6.955343 4.763075 5.185873 7.106263 45 H 4.580464 6.837735 5.915743 7.074750 6.688110 46 H 4.597401 5.567261 4.465353 5.991440 3.810013 47 H 2.673269 8.950975 7.705413 9.117841 8.180177 48 H 2.674341 8.044109 6.678873 8.328800 6.072736 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977414 4.811927 0.000000 39 H 3.143788 4.689566 2.417421 0.000000 40 H 4.950469 6.148076 6.050198 4.949954 0.000000 41 H 4.505074 6.273572 4.772284 2.500857 4.298288 42 H 6.392296 7.163629 4.507820 5.346339 4.632131 43 H 6.816163 5.599034 6.648995 8.330266 9.345325 44 H 7.241571 8.324760 3.667312 4.655999 7.096529 45 H 7.994166 6.725681 7.455449 9.302799 11.180643 46 H 5.518027 4.926268 4.358722 5.995172 9.476953 47 H 9.725438 8.521569 8.815314 10.740907 13.282383 48 H 7.835212 7.203398 6.429847 8.063297 11.906416 41 42 43 44 45 41 H 0.000000 42 H 6.217350 0.000000 43 H 10.471581 7.594980 0.000000 44 H 5.780951 4.164694 9.283719 0.000000 45 H 11.649253 9.216830 2.258572 10.095898 0.000000 46 H 8.464593 7.965377 4.788838 7.408486 4.295499 47 H 13.195296 11.108155 4.705751 11.263805 2.454266 48 H 10.506702 10.117181 6.341158 8.950772 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758233 0.0626005 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7324942099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000001 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1327 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2255 2097. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000595 -0.000002503 -0.000001586 2 9 0.000000251 -0.000001768 -0.000000266 3 9 -0.000000353 0.000000955 0.000000163 4 8 -0.000000325 0.000001148 0.000000529 5 7 0.000000086 -0.000000773 0.000002383 6 7 -0.000000171 -0.000000478 -0.000000977 7 7 -0.000000389 0.000000381 0.000003198 8 7 -0.000000038 -0.000000911 0.000003898 9 7 -0.000000517 0.000001795 -0.000000434 10 6 -0.000000165 -0.000000098 0.000000343 11 6 0.000000200 -0.000000321 -0.000001327 12 6 0.000000072 -0.000001144 0.000000910 13 6 -0.000000019 0.000000298 0.000000180 14 6 -0.000000095 0.000000919 -0.000001975 15 6 0.000000249 -0.000000457 -0.000001388 16 6 0.000000344 -0.000000492 -0.000000141 17 6 -0.000000202 0.000001464 0.000000499 18 6 0.000000411 -0.000000827 -0.000001153 19 6 -0.000000227 -0.000000429 -0.000000284 20 6 -0.000000337 0.000001703 0.000000383 21 6 0.000000260 -0.000001486 0.000002925 22 6 0.000000297 -0.000001965 -0.000001525 23 6 0.000000117 0.000000759 0.000000568 24 6 0.000000079 -0.000000382 -0.000001103 25 6 -0.000000140 0.000000344 0.000003623 26 6 0.000000293 -0.000000831 -0.000001435 27 6 -0.000000065 0.000000883 -0.000000665 28 6 -0.000000008 -0.000000362 -0.000001378 29 6 -0.000000081 0.000001455 -0.000000450 30 6 -0.000000165 0.000000808 -0.000000746 31 6 -0.000000066 0.000001438 -0.000000610 32 1 0.000000345 -0.000001115 -0.000001486 33 1 0.000000150 -0.000001045 0.000001037 34 1 0.000000326 -0.000001807 0.000000806 35 1 -0.000000191 0.000001483 -0.000001829 36 1 -0.000000119 0.000001108 -0.000002067 37 1 0.000000091 0.000000492 -0.000003075 38 1 -0.000000247 0.000001110 0.000001341 39 1 -0.000000433 0.000002175 0.000000544 40 1 0.000000295 -0.000001124 -0.000000187 41 1 -0.000000480 0.000002603 0.000000659 42 1 0.000000308 -0.000002208 0.000002732 43 1 0.000000598 -0.000002781 -0.000001611 44 1 -0.000000444 0.000000958 0.000004626 45 1 0.000000424 -0.000001875 -0.000001509 46 1 -0.000000261 0.000001407 -0.000000596 47 1 0.000000188 -0.000000892 -0.000001298 48 1 -0.000000441 0.000002389 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004626 RMS 0.000001257 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 0.000000070 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= 7.14D-11 DEPred=-3.01D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-6.21207710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49045 0.50955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63601 -0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 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 2.04211 0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 -0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 -0.00000 0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 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0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A26 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 -0.00000 0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 -0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 -0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 -0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 -0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04261 -0.00000 -0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 -0.00000 0.00000 -0.00000 0.00000 2.15818 A42 2.13382 -0.00000 -0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 -0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 -0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 -0.00000 0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 -0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 -0.00000 0.00000 -0.00000 0.00000 2.06712 A52 2.12195 -0.00000 -0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 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2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 -0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A78 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 -0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 0.00000 0.00000 -0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.12440 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 -0.00000 0.00000 3.13333 D5 -2.80375 -0.00000 -0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 -0.00000 -0.00000 -0.00000 -0.00000 1.39851 D8 3.10329 -0.00000 -0.00000 -0.00000 -0.00001 3.10329 D9 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98960 -0.00000 -0.00000 -0.00000 -0.00000 -0.98961 D11 1.09528 -0.00000 -0.00000 -0.00000 -0.00001 1.09528 D12 -3.12680 -0.00000 -0.00000 -0.00000 -0.00001 -3.12681 D13 2.10346 -0.00000 -0.00001 -0.00000 -0.00001 2.10345 D14 -2.09484 -0.00000 -0.00001 -0.00000 -0.00001 -2.09485 D15 -0.03374 -0.00000 -0.00001 -0.00000 -0.00001 -0.03375 D16 -0.00619 0.00000 -0.00000 0.00000 -0.00000 -0.00619 D17 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D18 -3.10328 0.00000 0.00001 0.00000 0.00001 -3.10328 D19 0.04555 0.00000 0.00001 0.00000 0.00001 0.04556 D20 -0.00668 -0.00000 -0.00000 -0.00000 -0.00000 -0.00668 D21 -3.12327 -0.00000 -0.00000 0.00000 -0.00000 -3.12327 D22 0.00322 0.00000 0.00000 -0.00000 0.00000 0.00322 D23 -3.13439 0.00000 -0.00000 0.00000 -0.00000 -3.13440 D24 0.00464 0.00000 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0.00290 -0.00000 -0.00000 -0.00000 -0.00000 0.00290 D79 0.00216 -0.00000 -0.00000 -0.00000 -0.00000 0.00216 D80 -3.13932 -0.00000 -0.00000 -0.00000 -0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13241 0.00000 0.00000 -0.00000 0.00000 3.13241 D84 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00174 0.00000 0.00000 0.00000 0.00000 0.00175 D86 -3.13558 -0.00000 -0.00001 0.00000 -0.00000 -3.13558 D87 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D88 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D89 -3.04731 -0.00000 -0.00004 0.00000 -0.00004 -3.04734 D90 0.09487 -0.00000 -0.00004 0.00000 -0.00004 0.09483 D91 0.09878 -0.00000 -0.00004 0.00000 -0.00004 0.09874 D92 -3.04223 -0.00000 -0.00004 0.00000 -0.00004 -3.04227 D93 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 0.00000 -0.00000 0.00000 -0.00000 0.00158 D95 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D96 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-3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13734 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 0.00000 -0.00000 0.00162 D122 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.654304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709272 2.571366 2 9 0 -3.564334 -1.101378 1.742724 3 9 0 -7.000656 -1.092418 -1.427741 4 8 0 -0.861640 0.273328 -1.259788 5 7 0 -2.120095 2.033936 0.719861 6 7 0 1.546554 -1.026234 0.237135 7 7 0 -1.816554 2.732715 -0.393796 8 7 0 -3.499016 3.732985 0.722358 9 7 0 8.638069 0.955702 -1.671398 10 6 0 -1.551098 -0.214866 -0.139025 11 6 0 -0.886724 -1.567967 0.262914 12 6 0 -1.421553 0.801591 1.018292 13 6 0 -3.028170 -0.455074 -0.473507 14 6 0 -0.802804 -2.519055 -0.932059 15 6 0 0.476093 -1.389258 0.874512 16 6 0 -3.962145 -0.883085 0.470041 17 6 0 -3.505825 -0.255421 -1.770190 18 6 0 2.646858 -0.972233 1.061828 19 6 0 -5.298109 -1.104224 0.181643 20 6 0 -4.838133 -0.464455 -2.111029 21 6 0 -3.125339 2.640825 1.368296 22 6 0 2.399014 -1.310567 2.369017 23 6 0 -5.713732 -0.885735 -1.123068 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673257 3.739746 -0.348558 26 6 0 5.121320 -0.598919 1.252623 27 6 0 4.005407 -0.136999 -0.837291 28 6 0 6.329459 -0.207892 0.701068 29 6 0 5.208889 0.255669 -1.400053 30 6 0 6.380261 0.223338 -0.632140 31 6 0 7.625029 0.627061 -1.205557 32 1 0 -1.531941 -2.012257 1.027369 33 1 0 -0.362456 1.029545 1.164170 34 1 0 -1.834804 0.404887 1.945661 35 1 0 -0.143714 -2.105458 -1.696710 36 1 0 -1.792612 -2.678749 -1.367348 37 1 0 -0.405888 -3.486462 -0.613701 38 1 0 -1.052405 1.228924 -1.322061 39 1 0 -2.797166 0.066030 -2.525144 40 1 0 -5.986652 -1.434902 0.949971 41 1 0 -5.197082 -0.306517 -3.121713 42 1 0 -3.540223 2.262361 2.292242 43 1 0 3.081814 -1.342835 3.205992 44 1 0 -2.693193 4.502177 -1.115168 45 1 0 5.103099 -0.938031 2.283139 46 1 0 3.093006 -0.114399 -1.422596 47 1 0 7.237091 -0.236666 1.294413 48 1 0 5.248626 0.589001 -2.431673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603973 4.267253 6.291342 0.000000 5 N 5.065632 3.600315 6.181113 2.932995 0.000000 6 N 2.560129 5.328566 8.708099 3.119140 4.800206 7 N 5.924178 4.724375 6.524998 2.776758 1.349319 8 N 7.146098 4.941303 6.337896 4.780573 2.188195 9 N 9.347200 12.836917 15.774153 9.533076 11.073338 10 C 3.855035 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663282 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915611 4.097600 6.379214 2.812165 5.019345 15 C 1.747907 4.142670 7.828810 3.018105 4.299112 16 C 5.222583 1.351158 3.588586 3.733996 3.458984 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646046 19 C 6.528531 2.333015 2.342845 4.863911 4.498611 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946990 3.786422 6.064075 4.199547 1.341379 22 C 1.711330 5.999793 10.139860 5.129211 5.858989 23 C 7.487972 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627165 11.121976 5.182228 6.599858 25 C 7.065180 5.348266 6.575775 4.016011 2.087414 26 C 4.701655 8.713969 12.424580 6.547430 7.723591 27 C 4.970653 8.055276 11.063222 4.902552 6.682773 28 C 6.075740 9.988518 13.527977 7.469165 8.741917 29 C 6.288124 9.417434 12.283773 6.072175 7.833918 30 C 6.762371 10.309695 13.468969 7.269221 8.795580 31 C 8.187134 11.699645 14.728090 8.494211 10.032645 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272994 3.889419 7.435485 2.587783 2.072561 34 H 3.395222 2.302453 6.348841 3.352500 2.058586 35 H 4.378016 4.953637 6.936588 2.522884 5.184639 36 H 4.785772 3.911476 5.444614 3.097263 5.164600 37 H 3.825244 4.606207 7.062937 3.842025 5.932258 38 H 5.199046 4.597064 6.386038 0.976439 2.440789 39 H 6.456633 4.490666 4.496179 2.321715 3.855015 40 H 6.931663 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850909 3.408414 6.088301 4.873189 2.131038 43 H 2.446998 6.809606 11.099117 6.173006 6.681563 44 H 8.000526 6.350296 7.067633 4.610712 3.128576 45 H 4.433103 8.685800 12.660780 7.042573 7.965611 46 H 4.898828 7.437308 10.140935 3.976942 6.031740 47 H 6.776344 10.845252 14.520877 8.507260 9.645863 48 H 7.111679 9.897032 12.404836 6.229632 8.143590 6 7 8 9 10 6 N 0.000000 7 N 5.083135 0.000000 8 N 6.952941 2.253224 0.000000 9 N 7.606587 10.681254 12.678809 0.000000 10 C 3.224168 2.970455 4.485743 10.370030 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572227 2.424718 3.605066 10.414134 1.545752 13 C 4.664690 3.411212 4.380825 11.812129 1.533402 14 C 3.019107 5.375733 7.006758 10.087152 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292293 4.646101 12.912486 2.575000 17 C 5.490906 3.698250 4.703214 12.204538 2.546233 18 C 1.376119 5.980596 7.747651 6.861637 4.431534 19 C 6.845332 5.212912 5.189190 14.208945 3.864438 20 C 6.825958 4.722364 5.238303 13.557956 3.841314 21 C 6.045943 2.196891 1.322757 12.266098 3.592384 22 C 2.313537 6.461600 7.933200 7.770891 4.805645 23 C 7.387939 5.367775 5.444551 14.479840 4.329657 24 C 2.451807 6.695905 8.596749 5.392259 5.540075 25 C 6.392527 1.322913 1.352326 11.723776 4.116078 26 C 3.740691 7.870488 9.662131 4.830556 6.826811 27 C 2.826851 6.505933 8.586364 4.832318 5.600748 28 C 4.874536 8.729457 10.589140 3.508878 7.925211 29 C 4.211456 7.516991 9.613738 3.510407 6.892678 30 C 5.067721 8.575637 10.571301 2.591161 7.958746 31 C 6.462399 9.707534 11.709312 1.162439 9.276186 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954647 2.728085 4.164349 9.436914 2.158644 34 H 4.049784 3.300329 3.916926 11.093584 2.193285 35 H 2.785944 5.282414 7.155233 9.300057 2.825146 36 H 4.056501 5.498392 6.956222 11.049922 2.763662 37 H 3.254024 6.380948 7.966989 10.131373 3.498595 38 H 3.777753 1.925354 4.054118 9.700618 1.932044 39 H 5.262236 3.551824 4.948274 11.501522 2.706502 40 H 7.577884 6.046855 5.739965 15.048888 4.727424 41 H 7.568123 5.301550 5.829055 13.968108 4.711478 42 H 6.396376 3.225999 2.151504 12.873563 4.000541 43 H 3.357286 7.318646 8.674083 7.742363 5.824545 44 H 7.097007 2.102349 2.148838 11.886311 4.950528 45 H 4.104013 8.277799 9.912155 5.632104 7.118159 46 H 2.444927 5.767865 7.928300 5.652853 4.819268 47 H 5.841529 9.676557 11.460775 3.490059 8.904352 48 H 4.841163 7.659322 9.815997 3.492967 7.220712 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438504 5.901750 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842505 5.822605 20 C 4.739935 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603647 6.108205 5.427311 22 C 3.911266 4.569726 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523634 24 C 4.935945 5.559446 7.037312 5.324592 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141741 26 C 6.165645 6.695187 8.331531 6.599621 4.727128 27 C 5.214505 5.811715 7.050157 5.366755 4.117581 28 C 7.356295 7.822906 9.434296 7.673183 5.973910 29 C 6.576291 7.078784 8.319422 6.637662 5.502616 30 C 7.537836 7.995411 9.434192 7.694614 6.303147 31 C 8.912042 9.317543 10.733013 9.000067 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576368 34 H 2.760914 1.090029 2.831259 4.230335 3.115536 35 H 2.163581 4.177923 3.541197 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147720 5.083965 3.426217 5.620472 6.463347 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082386 2.871509 3.911013 6.383692 5.610265 43 H 4.945876 5.446550 7.187401 5.796310 3.496818 44 H 6.481442 4.456799 5.009818 7.273569 6.979413 45 H 6.352646 6.870022 8.599412 6.907736 4.857676 46 H 4.559831 5.213273 6.203679 4.604382 3.708127 47 H 8.296549 8.725040 10.418677 8.649068 6.871381 48 H 7.039590 7.512572 8.569123 6.966251 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287553 6.816625 4.489373 4.968112 22 C 6.652307 7.287901 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909682 7.790309 1.469619 9.260199 9.158668 25 C 4.868459 4.321523 7.245382 5.534889 5.046612 26 C 9.121542 9.147843 2.509726 10.486507 10.512990 27 C 8.108492 7.569870 2.479904 9.408993 8.940796 28 C 10.316315 10.141114 3.778347 11.673626 11.519064 29 C 9.428779 8.737532 3.759335 10.712053 10.097857 30 C 10.459653 9.962885 4.270504 11.781722 11.336337 31 C 11.804692 11.180049 5.699206 13.112176 12.543591 32 H 2.737067 3.848250 4.306414 3.965324 4.814161 33 H 4.134940 4.488026 3.615738 5.466169 5.743749 34 H 2.891696 4.127453 4.771050 4.169371 5.121765 35 H 4.557348 3.838207 4.084241 5.576600 4.990203 36 H 3.362630 2.994980 5.340598 4.143310 3.838146 37 H 4.538616 4.624576 4.295114 5.499223 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659544 4.779515 7.089182 4.344960 5.339372 43 H 7.570611 8.327175 2.219003 8.912167 9.579553 44 H 5.755360 4.870746 7.951391 6.316568 5.500903 45 H 9.244944 9.539865 2.743335 10.612683 10.879388 46 H 7.344938 6.609484 2.665950 8.600241 7.968654 47 H 11.248125 11.171499 4.654609 12.614363 12.548305 48 H 9.768586 8.819922 4.627223 10.996820 10.146689 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034213 8.842612 0.000000 24 C 7.809763 2.537811 9.794824 0.000000 25 C 2.087964 7.656292 5.589224 7.938348 0.000000 26 C 8.860965 3.027165 11.096149 1.402481 9.063290 27 C 7.964198 3.773350 9.752124 1.402074 7.737736 28 C 9.897150 4.409801 12.199401 2.423938 9.886074 29 C 9.100114 4.955238 10.985589 2.424430 8.681743 30 C 10.010116 5.216333 12.154658 2.801100 9.716570 31 C 11.236119 6.621421 13.424525 4.229821 10.792495 32 H 4.930144 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814904 6.126656 4.638944 3.869540 34 H 2.645420 4.587726 5.111641 6.034176 4.133730 35 H 6.388392 4.860808 5.730784 4.884354 6.510185 36 H 6.128440 5.779453 4.318536 6.387746 6.558242 37 H 6.990520 4.636659 5.932659 5.352265 7.578215 38 H 3.678116 5.655560 5.122436 5.609570 3.143103 39 H 4.679331 7.269671 3.373134 7.411561 4.271892 40 H 4.997365 8.505795 2.161842 9.976022 6.280266 41 H 5.756659 9.426394 2.144062 9.831602 5.516550 42 H 1.081222 6.931540 5.128254 8.198131 3.147717 43 H 7.601014 1.080641 9.813833 2.947278 8.460987 44 H 3.133524 8.476916 6.176837 8.503692 1.081383 45 H 9.019553 2.730977 11.340582 2.164020 9.448764 46 H 7.351745 4.035935 8.845525 2.145650 7.018388 47 H 10.754783 5.070998 13.190501 3.407457 10.803990 48 H 9.421944 5.897057 11.138249 3.408125 8.776263 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387777 33 H 5.721147 4.944178 6.821102 6.181748 7.024310 34 H 7.062266 6.492036 8.281286 7.799339 8.611929 35 H 6.220033 4.672113 7.159054 5.857754 7.008484 36 H 7.680650 6.352832 8.737935 7.591633 8.703935 37 H 6.509309 5.543322 7.605428 6.793203 7.734001 38 H 6.934327 5.261388 7.787773 6.336964 7.532046 39 H 8.798642 7.011780 9.683943 8.086946 9.371946 40 H 11.143496 10.233284 12.379583 11.563770 12.577494 41 H 11.211144 9.483308 12.144321 10.562405 11.853843 42 H 9.180962 8.513955 10.297796 9.706020 10.541614 43 H 2.920385 4.319167 4.255578 5.319334 5.297538 44 H 9.627784 8.152938 10.338845 8.975349 10.043373 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341313 3.261743 0.000000 34 H 9.973363 2.603377 1.780094 0.000000 35 H 8.249924 3.058834 4.249791 4.735872 0.000000 36 H 9.982309 2.499366 4.712258 4.526215 1.776515 37 H 9.042510 2.476770 4.853559 4.871831 1.774490 38 H 8.699061 4.031752 2.587881 3.459652 3.476232 39 H 10.520371 4.305859 4.524070 4.585745 3.527389 40 H 13.934699 4.492636 6.144181 4.649092 6.449379 41 H 12.998067 5.792900 6.597535 6.122849 5.550077 42 H 11.814045 4.889321 3.590347 2.545345 6.820986 43 H 6.631973 5.145994 4.654054 5.368063 5.917948 44 H 11.022268 6.955345 4.763076 5.185874 7.106256 45 H 4.580463 6.837739 5.915719 7.074731 6.688133 46 H 4.597401 5.567255 4.465443 5.991505 3.809962 47 H 2.673269 8.950975 7.705411 9.117839 8.180188 48 H 2.674341 8.044104 6.678953 8.328862 6.072694 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143793 4.689565 2.417420 0.000000 40 H 4.950464 6.148080 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392285 7.163625 4.507817 5.346327 4.632112 43 H 6.816167 5.599041 6.648983 8.330259 9.345329 44 H 7.241570 8.324758 3.667312 4.655990 7.096519 45 H 7.994184 6.725706 7.455427 9.302790 11.180644 46 H 5.517989 4.926194 4.358791 5.995189 9.476972 47 H 9.725444 8.521573 8.815307 10.740900 13.282386 48 H 7.835177 7.203329 6.429909 8.063312 11.906434 41 42 43 44 45 41 H 0.000000 42 H 6.217332 0.000000 43 H 10.471577 7.594982 0.000000 44 H 5.780936 4.164694 9.283711 0.000000 45 H 11.649248 9.216811 2.258566 10.095867 0.000000 46 H 8.464601 7.965472 4.788843 7.408602 4.295500 47 H 13.195291 11.108164 4.705749 11.263802 2.454264 48 H 10.506709 10.117281 6.341162 8.950901 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320495736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000535 -0.000002311 -0.000001579 2 9 0.000000313 -0.000001719 -0.000000454 3 9 -0.000000256 0.000000978 0.000000220 4 8 -0.000000208 0.000001107 0.000000487 5 7 0.000000004 -0.000000837 0.000002439 6 7 0.000000044 -0.000000173 -0.000001098 7 7 -0.000000131 0.000000197 0.000002759 8 7 0.000000099 -0.000000942 0.000003965 9 7 -0.000000388 0.000001848 -0.000000450 10 6 -0.000000080 0.000000013 0.000000117 11 6 0.000000098 -0.000000282 -0.000001179 12 6 0.000000119 -0.000001041 0.000000998 13 6 -0.000000136 0.000000252 0.000000287 14 6 -0.000000069 0.000000801 -0.000002045 15 6 0.000000213 -0.000000792 -0.000001293 16 6 0.000000184 -0.000000601 -0.000000043 17 6 -0.000000214 0.000001438 0.000000486 18 6 0.000000228 -0.000000858 -0.000001177 19 6 0.000000142 -0.000000387 -0.000000040 20 6 -0.000000338 0.000001703 0.000000391 21 6 0.000000079 -0.000001257 0.000002913 22 6 0.000000430 -0.000002082 -0.000001529 23 6 -0.000000136 0.000000738 0.000000326 24 6 0.000000103 -0.000000322 -0.000001060 25 6 -0.000000395 0.000000369 0.000004032 26 6 0.000000246 -0.000000940 -0.000001333 27 6 -0.000000161 0.000000905 -0.000000683 28 6 0.000000093 -0.000000434 -0.000001081 29 6 -0.000000319 0.000001493 -0.000000609 30 6 -0.000000204 0.000000776 -0.000000677 31 6 0.000000054 0.000001477 -0.000000735 32 1 0.000000260 -0.000001015 -0.000001500 33 1 0.000000179 -0.000001074 0.000001067 34 1 0.000000305 -0.000001844 0.000000752 35 1 -0.000000183 0.000001516 -0.000001814 36 1 -0.000000116 0.000001140 -0.000002057 37 1 0.000000053 0.000000514 -0.000003017 38 1 -0.000000265 0.000001147 0.000001355 39 1 -0.000000416 0.000002159 0.000000573 40 1 0.000000217 -0.000001121 -0.000000241 41 1 -0.000000511 0.000002595 0.000000642 42 1 0.000000314 -0.000002248 0.000002696 43 1 0.000000577 -0.000002797 -0.000001651 44 1 -0.000000355 0.000000843 0.000004618 45 1 0.000000418 -0.000001884 -0.000001620 46 1 -0.000000248 0.000001414 -0.000000542 47 1 0.000000234 -0.000000894 -0.000001347 48 1 -0.000000412 0.000002430 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004618 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000036 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= 2.64D-11 DEPred=-2.65D-11 R=-9.94D-01 Trust test=-9.94D-01 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.80416138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61174 0.38826 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 -0.00000 0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 -0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 -0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 -0.00000 2.65031 R41 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 0.00000 -0.00000 2.05041 R45 2.61798 0.00000 -0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 -0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 0.00000 2.64965 R48 2.04988 0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 0.00000 -0.00000 0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 0.00000 -0.00000 1.79293 A8 1.79091 0.00000 -0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 -0.00000 0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 -0.00000 0.00000 -0.00000 1.85559 A18 1.91959 0.00000 -0.00000 0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 -0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 -0.00000 0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 0.00000 -0.00000 1.89467 A25 1.94538 0.00000 -0.00000 0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 -0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 -0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 -0.00000 0.00000 -0.00000 1.92303 A31 1.93081 0.00000 -0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 -0.00000 0.00000 -0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 0.00000 1.89180 A36 1.98246 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.123404D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709283 2.571365 2 9 0 -3.564332 -1.101370 1.742728 3 9 0 -7.000660 -1.092416 -1.427731 4 8 0 -0.861641 0.273319 -1.259794 5 7 0 -2.120087 2.033937 0.719852 6 7 0 1.546552 -1.026235 0.237137 7 7 0 -1.816547 2.732710 -0.393809 8 7 0 -3.499002 3.732991 0.722346 9 7 0 8.638063 0.955724 -1.671389 10 6 0 -1.551097 -0.214870 -0.139028 11 6 0 -0.886726 -1.567971 0.262914 12 6 0 -1.421548 0.801591 1.018286 13 6 0 -3.028171 -0.455077 -0.473507 14 6 0 -0.802807 -2.519062 -0.932055 15 6 0 0.476092 -1.389263 0.874513 16 6 0 -3.962145 -0.883081 0.470045 17 6 0 -3.505828 -0.255427 -1.770190 18 6 0 2.646857 -0.972237 1.061828 19 6 0 -5.298110 -1.104218 0.181650 20 6 0 -4.838137 -0.464459 -2.111025 21 6 0 -3.125327 2.640831 1.368288 22 6 0 2.399013 -1.310576 2.369017 23 6 0 -5.713734 -0.885734 -1.123061 24 6 0 3.941203 -0.567678 0.495454 25 6 0 -2.673247 3.739744 -0.348572 26 6 0 5.121321 -0.598939 1.252618 27 6 0 4.005400 -0.136974 -0.837282 28 6 0 6.329459 -0.207907 0.701065 29 6 0 5.208881 0.255699 -1.400042 30 6 0 6.380256 0.223349 -0.632134 31 6 0 7.625023 0.627077 -1.205550 32 1 0 -1.531944 -2.012257 1.027371 33 1 0 -0.362450 1.029542 1.164161 34 1 0 -1.834799 0.404891 1.945656 35 1 0 -0.143716 -2.105470 -1.696707 36 1 0 -1.792615 -2.678755 -1.367345 37 1 0 -0.405894 -3.486470 -0.613694 38 1 0 -1.052404 1.228915 -1.322070 39 1 0 -2.797169 0.066019 -2.525146 40 1 0 -5.986652 -1.434893 0.949981 41 1 0 -5.197088 -0.306525 -3.121709 42 1 0 -3.540210 2.262372 2.292236 43 1 0 3.081813 -1.342845 3.205992 44 1 0 -2.693182 4.502173 -1.115184 45 1 0 5.103103 -0.938072 2.283128 46 1 0 3.092996 -0.114359 -1.422582 47 1 0 7.237094 -0.236696 1.294405 48 1 0 5.248615 0.589051 -2.431656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603978 4.267253 6.291342 0.000000 5 N 5.065639 3.600315 6.181114 2.932995 0.000000 6 N 2.560129 5.328563 8.708099 3.119140 4.800199 7 N 5.924185 4.724374 6.524998 2.776758 1.349319 8 N 7.146104 4.941304 6.337900 4.780574 2.188195 9 N 9.347199 12.836910 15.774153 9.533072 11.073318 10 C 3.855039 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094695 6.361181 2.389481 3.834542 12 C 3.663288 2.955943 6.379400 2.404623 1.447652 13 C 5.009704 2.369991 4.134902 2.417160 2.905840 14 C 3.915608 4.097602 6.379216 2.812164 5.019345 15 C 1.747907 4.142668 7.828809 3.018107 4.299111 16 C 5.222583 1.351158 3.588586 3.733996 3.458984 17 C 6.249032 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249733 9.964282 4.387584 5.646041 19 C 6.528529 2.333015 2.342845 4.863910 4.498611 20 C 7.393883 4.108485 2.353237 4.132969 4.652273 21 C 5.946996 3.786423 6.064079 4.199548 1.341379 22 C 1.711330 5.999791 10.139859 5.129216 5.858991 23 C 7.487971 3.588757 1.338551 4.990482 4.983483 24 C 3.976784 7.627160 11.121976 5.182227 6.599848 25 C 7.065187 5.348267 6.575778 4.016012 2.087414 26 C 4.701655 8.713967 12.424581 6.547433 7.723592 27 C 4.970653 8.055268 11.063220 4.902544 6.682747 28 C 6.075740 9.988515 13.527978 7.469167 8.741913 29 C 6.288124 9.417425 12.283772 6.072167 7.833891 30 C 6.762370 10.309689 13.468969 7.269218 8.795564 31 C 8.187134 11.699638 14.728090 8.494207 10.032627 32 H 2.769452 2.339242 6.064692 3.302164 4.100264 33 H 3.273002 3.889418 7.435485 2.587783 2.072561 34 H 3.395227 2.302452 6.348841 3.352500 2.058586 35 H 4.378013 4.953639 6.936592 2.522884 5.184639 36 H 4.785769 3.911480 5.444617 3.097260 5.164600 37 H 3.825239 4.606208 7.062938 3.842025 5.932258 38 H 5.199052 4.597064 6.386038 0.976439 2.440789 39 H 6.456635 4.490666 4.496179 2.321714 3.855016 40 H 6.931661 2.570471 2.607492 5.836680 5.199621 41 H 8.349400 5.192342 2.596162 4.753845 5.450071 42 H 5.850914 3.408416 6.088305 4.873190 2.131038 43 H 2.446998 6.809603 11.099115 6.173010 6.681565 44 H 8.000534 6.350296 7.067635 4.610712 3.128576 45 H 4.433103 8.685801 12.660781 7.042580 7.965623 46 H 4.898828 7.437297 10.140933 3.976927 6.031703 47 H 6.776344 10.845250 14.520878 8.507264 9.645865 48 H 7.111679 9.897021 12.404834 6.229620 8.143553 6 7 8 9 10 6 N 0.000000 7 N 5.083129 0.000000 8 N 6.952933 2.253224 0.000000 9 N 7.606587 10.681234 12.678783 0.000000 10 C 3.224165 2.970455 4.485744 10.370024 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572220 2.424718 3.605066 10.414119 1.545752 13 C 4.664689 3.411212 4.380828 11.812125 1.533402 14 C 3.019110 5.375732 7.006760 10.087159 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515476 4.292293 4.646103 12.912481 2.575000 17 C 5.490905 3.698251 4.703218 12.204538 2.546233 18 C 1.376119 5.980593 7.747645 6.861637 4.431532 19 C 6.845330 5.212912 5.189194 14.208942 3.864438 20 C 6.825958 4.722365 5.238307 13.557956 3.841315 21 C 6.045935 2.196891 1.322757 12.266074 3.592385 22 C 2.313537 6.461603 7.933201 7.770890 4.805646 23 C 7.387938 5.367776 5.444555 14.479839 4.329657 24 C 2.451807 6.695897 8.596737 5.392259 5.540073 25 C 6.392521 1.322913 1.352325 11.723752 4.116078 26 C 3.740690 7.870491 9.662131 4.830556 6.826812 27 C 2.826852 6.505907 8.586333 4.832318 5.600739 28 C 4.874535 8.729455 10.589135 3.508878 7.925211 29 C 4.211456 7.516963 9.613705 3.510407 6.892670 30 C 5.067721 8.575622 10.571280 2.591161 7.958741 31 C 6.462399 9.707516 11.709288 1.162439 9.276181 32 H 3.327739 4.961398 6.080315 10.932578 2.142768 33 H 2.954637 2.728085 4.164348 9.436897 2.158644 34 H 4.049777 3.300329 3.916926 11.093569 2.193285 35 H 2.785947 5.282414 7.155235 9.300064 2.825147 36 H 4.056503 5.498391 6.956224 11.049929 2.763661 37 H 3.254030 6.380948 7.966990 10.131385 3.498595 38 H 3.777750 1.925353 4.054119 9.700609 1.932044 39 H 5.262236 3.551824 4.948278 11.501522 2.706501 40 H 7.577882 6.046855 5.739968 15.048884 4.727424 41 H 7.568123 5.301551 5.829060 13.968110 4.711478 42 H 6.396367 3.225999 2.151504 12.873538 4.000543 43 H 3.357286 7.318651 8.674084 7.742362 5.824547 44 H 7.097001 2.102349 2.148838 11.886286 4.950528 45 H 4.104012 8.277814 9.912169 5.632105 7.118163 46 H 2.444928 5.767824 7.928257 5.652853 4.819255 47 H 5.841529 9.676562 11.460778 3.490059 8.904353 48 H 4.841164 7.659282 9.815951 3.492967 7.220700 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824099 4.485282 17 C 3.565947 3.638283 1.396210 3.623926 4.912812 18 C 3.671426 4.438499 5.901750 4.274157 2.218382 19 C 4.436438 4.399977 2.450150 4.842507 5.822603 20 C 4.739934 4.802973 2.440806 4.679236 6.165203 21 C 4.893588 2.531437 3.603650 6.108206 5.427309 22 C 3.911266 4.569727 6.185964 4.754910 2.436670 23 C 5.068174 5.084810 2.796362 5.178943 6.523633 24 C 4.935945 5.559437 7.037310 5.324595 3.581296 25 C 5.633597 3.473874 4.211663 6.558328 6.141741 26 C 6.165644 6.695187 8.331532 6.599619 4.727127 27 C 5.214506 5.811694 7.050151 5.366766 4.117582 28 C 7.356295 7.822903 9.434296 7.673183 5.973909 29 C 6.576292 7.078763 8.319417 6.637673 5.502617 30 C 7.537836 7.995398 9.434189 7.694619 6.303147 31 C 8.912042 9.317529 10.733009 9.000073 7.713593 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576367 34 H 2.760914 1.090029 2.831259 4.230335 3.115533 35 H 2.163581 4.177923 3.541200 1.090941 2.740125 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699188 4.010653 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776472 3.743812 39 H 3.754064 3.871602 2.129349 3.632914 4.938599 40 H 5.147720 5.083965 3.426217 5.620475 6.463345 41 H 5.623712 5.711582 3.426258 5.385128 7.023323 42 H 5.082387 2.871509 3.911016 6.383694 5.610263 43 H 4.945876 5.446551 7.187402 5.796309 3.496818 44 H 6.481442 4.456799 5.009820 7.273569 6.979413 45 H 6.352644 6.870031 8.599415 6.907728 4.857675 46 H 4.559833 5.213243 6.203670 4.604400 3.708128 47 H 8.296548 8.725042 10.418678 8.649065 6.871380 48 H 7.039592 7.512545 8.569115 6.966267 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810996 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731630 4.287556 6.816618 4.489375 4.968115 22 C 6.652306 7.287902 1.372822 8.004552 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909680 7.790309 1.469619 9.260197 9.158668 25 C 4.868461 4.321526 7.245378 5.534891 5.046615 26 C 9.121541 9.147845 2.509726 10.486507 10.512991 27 C 8.108486 7.569867 2.479904 9.408989 8.940795 28 C 10.316314 10.141116 3.778347 11.673625 11.519065 29 C 9.428773 8.737529 3.759335 10.712048 10.097856 30 C 10.459648 9.962884 4.270504 11.781719 11.336337 31 C 11.804688 11.180048 5.699206 13.112173 12.543592 32 H 2.737065 3.848249 4.306414 3.965323 4.814159 33 H 4.134940 4.488027 3.615732 5.466169 5.743750 34 H 2.891695 4.127453 4.771045 4.169370 5.121765 35 H 4.557351 3.838210 4.084241 5.576603 4.990207 36 H 3.362634 2.994980 5.340599 4.143313 3.838147 37 H 4.538617 4.624577 4.295117 5.499224 5.569499 38 H 4.017312 2.902305 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646620 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659547 4.779518 7.089174 4.344964 5.339376 43 H 7.570610 8.327177 2.219003 8.912166 9.579553 44 H 5.755361 4.870748 7.951388 6.316570 5.500906 45 H 9.244945 9.539868 2.743335 10.612683 10.879391 46 H 7.344929 6.609479 2.665950 8.600235 7.968651 47 H 11.248125 11.171502 4.654609 12.614362 12.548308 48 H 9.768579 8.819918 4.627223 10.996814 10.146686 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034217 8.842611 0.000000 24 C 7.809751 2.537811 9.794824 0.000000 25 C 2.087964 7.656295 5.589226 7.938338 0.000000 26 C 8.860965 3.027166 11.096149 1.402481 9.063293 27 C 7.964170 3.773350 9.752122 1.402074 7.737706 28 C 9.897144 4.409801 12.199401 2.423938 9.886071 29 C 9.100084 4.955237 10.985587 2.424430 8.681711 30 C 10.010096 5.216333 12.154657 2.801100 9.716551 31 C 11.236097 6.621420 13.424524 4.229821 10.792473 32 H 4.930145 4.212457 4.835368 5.685515 6.023398 33 H 3.204904 3.814906 6.126656 4.638934 3.869540 34 H 2.645420 4.587725 5.111641 6.034167 4.133731 35 H 6.388393 4.860806 5.730788 4.884356 6.510186 36 H 6.128443 5.779452 4.318539 6.387749 6.558243 37 H 6.990521 4.636657 5.932660 5.352271 7.578215 38 H 3.678117 5.655565 5.122436 5.609568 3.143103 39 H 4.679334 7.269673 3.373134 7.411562 4.271895 40 H 4.997368 8.505792 2.161842 9.976019 6.280268 41 H 5.756663 9.426395 2.144062 9.831603 5.516553 42 H 1.081221 6.931538 5.128258 8.198119 3.147717 43 H 7.601015 1.080641 9.813832 2.947278 8.460991 44 H 3.133524 8.476919 6.176839 8.503682 1.081383 45 H 9.019565 2.730978 11.340584 2.164020 9.448780 46 H 7.351705 4.035935 8.845521 2.145650 7.018345 47 H 10.754784 5.070999 13.190502 3.407457 10.803995 48 H 9.421904 5.897056 11.138245 3.408125 8.776218 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805449 6.136431 8.072410 7.514963 8.387777 33 H 5.721147 4.944152 6.821098 6.181722 7.024294 34 H 7.062265 6.492016 8.281282 7.799319 8.611916 35 H 6.220029 4.672124 7.159053 5.857766 7.008489 36 H 7.680648 6.352841 8.737934 7.591642 8.703940 37 H 6.509306 5.543341 7.605429 6.793222 7.734011 38 H 6.934331 5.261373 7.787774 6.336948 7.532039 39 H 8.798645 7.011778 9.683946 8.086944 9.371946 40 H 11.143495 10.233279 12.379581 11.563765 12.577491 41 H 11.211146 9.483308 12.144324 10.562406 11.853845 42 H 9.180960 8.513928 10.297789 9.705990 10.541594 43 H 2.920386 4.319166 4.255578 5.319333 5.297537 44 H 9.627788 8.152908 10.338843 8.975315 10.043354 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341297 3.261744 0.000000 34 H 9.973349 2.603377 1.780094 0.000000 35 H 8.249930 3.058834 4.249789 4.735871 0.000000 36 H 9.982315 2.499366 4.712257 4.526215 1.776515 37 H 9.042521 2.476769 4.853558 4.871830 1.774490 38 H 8.699053 4.031752 2.587881 3.459652 3.476231 39 H 10.520371 4.305857 4.524070 4.585745 3.527391 40 H 13.934695 4.492634 6.144181 4.649092 6.449382 41 H 12.998069 5.792898 6.597535 6.122849 5.550081 42 H 11.814023 4.889322 3.590346 2.545345 6.820988 43 H 6.631972 5.145994 4.654057 5.368063 5.917946 44 H 11.022246 6.955345 4.763076 5.185874 7.106257 45 H 4.580463 6.837737 5.915730 7.074738 6.688124 46 H 4.597401 5.567258 4.465406 5.991478 3.809983 47 H 2.673269 8.950974 7.705413 9.117839 8.180184 48 H 2.674341 8.044106 6.678920 8.328836 6.072711 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977417 4.811925 0.000000 39 H 3.143791 4.689565 2.417421 0.000000 40 H 4.950469 6.148082 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392289 7.163627 4.507818 5.346330 4.632115 43 H 6.816165 5.599038 6.648988 8.330262 9.345326 44 H 7.241570 8.324758 3.667312 4.655992 7.096520 45 H 7.994176 6.725694 7.455438 9.302795 11.180643 46 H 5.518005 4.926222 4.358764 5.995184 9.476965 47 H 9.725441 8.521568 8.815312 10.740904 13.282385 48 H 7.835192 7.203355 6.429886 8.063308 11.906428 41 42 43 44 45 41 H 0.000000 42 H 6.217337 0.000000 43 H 10.471578 7.594981 0.000000 44 H 5.780939 4.164694 9.283716 0.000000 45 H 11.649251 9.216821 2.258569 10.095883 0.000000 46 H 8.464600 7.965434 4.788841 7.408557 4.295500 47 H 13.195294 11.108163 4.705750 11.263809 2.454265 48 H 10.506708 10.117242 6.341161 8.950852 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758240 0.0626004 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322330833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2953. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1327 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2953. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3506 3270. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000519 -0.000002324 -0.000001517 2 9 0.000000376 -0.000001771 -0.000000187 3 9 -0.000000158 0.000000989 0.000000246 4 8 -0.000000227 0.000001118 0.000000507 5 7 0.000000032 -0.000000619 0.000002200 6 7 0.000000013 -0.000000238 -0.000001070 7 7 -0.000000231 0.000000242 0.000002889 8 7 -0.000000149 -0.000000851 0.000004124 9 7 -0.000000336 0.000001847 -0.000000482 10 6 -0.000000053 0.000000049 0.000000153 11 6 0.000000128 -0.000000324 -0.000001248 12 6 0.000000132 -0.000001027 0.000001034 13 6 0.000000024 0.000000292 0.000000202 14 6 -0.000000063 0.000000834 -0.000002045 15 6 0.000000238 -0.000000728 -0.000001352 16 6 0.000000121 -0.000000571 -0.000000215 17 6 -0.000000324 0.000001440 0.000000386 18 6 0.000000294 -0.000000807 -0.000001224 19 6 -0.000000068 -0.000000415 -0.000000152 20 6 -0.000000312 0.000001688 0.000000488 21 6 0.000000107 -0.000001425 0.000003017 22 6 0.000000401 -0.000002083 -0.000001537 23 6 -0.000000115 0.000000752 0.000000292 24 6 0.000000101 -0.000000314 -0.000001089 25 6 -0.000000017 0.000000107 0.000003827 26 6 0.000000189 -0.000000921 -0.000001330 27 6 -0.000000108 0.000000887 -0.000000675 28 6 0.000000122 -0.000000354 -0.000001248 29 6 -0.000000174 0.000001459 -0.000000515 30 6 -0.000000099 0.000000828 -0.000000796 31 6 -0.000000281 0.000001380 -0.000000569 32 1 0.000000244 -0.000001037 -0.000001472 33 1 0.000000143 -0.000001095 0.000001058 34 1 0.000000305 -0.000001845 0.000000781 35 1 -0.000000198 0.000001503 -0.000001800 36 1 -0.000000116 0.000001137 -0.000002054 37 1 0.000000054 0.000000519 -0.000003023 38 1 -0.000000262 0.000001143 0.000001346 39 1 -0.000000441 0.000002155 0.000000606 40 1 0.000000242 -0.000001126 -0.000000220 41 1 -0.000000491 0.000002595 0.000000679 42 1 0.000000283 -0.000002241 0.000002718 43 1 0.000000587 -0.000002798 -0.000001639 44 1 -0.000000398 0.000000914 0.000004598 45 1 0.000000417 -0.000001861 -0.000001592 46 1 -0.000000237 0.000001392 -0.000000542 47 1 0.000000215 -0.000000882 -0.000001318 48 1 -0.000000430 0.000002387 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004598 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000028 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -3.64D-11 DEPred=-7.12D-12 R= 5.11D+00 Trust test= 5.11D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.40002312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529091D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 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D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.305748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709250 2.571367 2 9 0 -3.564336 -1.101391 1.742717 3 9 0 -7.000649 -1.092422 -1.427758 4 8 0 -0.861640 0.273350 -1.259776 5 7 0 -2.120111 2.033936 0.719881 6 7 0 1.546559 -1.026231 0.237132 7 7 0 -1.816570 2.732725 -0.393769 8 7 0 -3.499052 3.732969 0.722379 9 7 0 8.638085 0.955655 -1.671414 10 6 0 -1.551099 -0.214856 -0.139019 11 6 0 -0.886719 -1.567958 0.262909 12 6 0 -1.421562 0.801593 1.018306 13 6 0 -3.028169 -0.455069 -0.473507 14 6 0 -0.802795 -2.519036 -0.932070 15 6 0 0.476097 -1.389247 0.874509 16 6 0 -3.962145 -0.883090 0.470034 17 6 0 -3.505821 -0.255407 -1.770191 18 6 0 2.646863 -0.972224 1.061826 19 6 0 -5.298107 -1.104233 0.181631 20 6 0 -4.838127 -0.464444 -2.111035 21 6 0 -3.125367 2.640808 1.368313 22 6 0 2.399014 -1.310547 2.369018 23 6 0 -5.713727 -0.885736 -1.123079 24 6 0 3.941212 -0.567679 0.495449 25 6 0 -2.673285 3.739747 -0.348531 26 6 0 5.121319 -0.598877 1.252634 27 6 0 4.005424 -0.137053 -0.837311 28 6 0 6.329460 -0.207863 0.701076 29 6 0 5.208909 0.255602 -1.400076 30 6 0 6.380273 0.223313 -0.632149 31 6 0 7.625043 0.627023 -1.205570 32 1 0 -1.531934 -2.012257 1.027362 33 1 0 -0.362467 1.029553 1.164185 34 1 0 -1.834812 0.404881 1.945671 35 1 0 -0.143711 -2.105429 -1.696720 36 1 0 -1.792603 -2.678735 -1.367358 37 1 0 -0.405871 -3.486443 -0.613721 38 1 0 -1.052410 1.228945 -1.322043 39 1 0 -2.797161 0.066053 -2.525140 40 1 0 -5.986650 -1.434920 0.949955 41 1 0 -5.197074 -0.306500 -3.121718 42 1 0 -3.540254 2.262333 2.292253 43 1 0 3.081813 -1.342814 3.205994 44 1 0 -2.693224 4.502184 -1.115134 45 1 0 5.103090 -0.937943 2.283165 46 1 0 3.093029 -0.114484 -1.422627 47 1 0 7.237085 -0.236603 1.294432 48 1 0 5.248654 0.588893 -2.431710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740794 4.675494 0.000000 4 O 4.603963 4.267252 6.291342 0.000000 5 N 5.065618 3.600313 6.181110 2.932994 0.000000 6 N 2.560129 5.328573 8.708101 3.119145 4.800223 7 N 5.924163 4.724374 6.524996 2.776759 1.349319 8 N 7.146084 4.941294 6.337876 4.780569 2.188195 9 N 9.347201 12.836932 15.774157 9.533088 11.073382 10 C 3.855027 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094697 6.361182 2.389480 3.834543 12 C 3.663268 2.955944 6.379399 2.404622 1.447652 13 C 5.009698 2.369991 4.134902 2.417159 2.905837 14 C 3.915619 4.097599 6.379211 2.812165 5.019345 15 C 1.747908 4.142674 7.828811 3.018102 4.299115 16 C 5.222581 1.351158 3.588586 3.733996 3.458981 17 C 6.249026 3.613811 3.609941 2.744413 3.655371 18 C 2.535927 6.249743 9.964285 4.387583 5.646057 19 C 6.528530 2.333015 2.342845 4.863910 4.498608 20 C 7.393880 4.108485 2.353237 4.132969 4.652268 21 C 5.946977 3.786413 6.064061 4.199544 1.341379 22 C 1.711330 5.999796 10.139860 5.129205 5.858986 23 C 7.487971 3.588757 1.338551 4.990482 4.983478 24 C 3.976784 7.627174 11.121979 5.182232 6.599879 25 C 7.065166 5.348262 6.575764 4.016009 2.087414 26 C 4.701655 8.713972 12.424580 6.547425 7.723590 27 C 4.970654 8.055294 11.063228 4.902573 6.682830 28 C 6.075740 9.988524 13.527978 7.469165 8.741926 29 C 6.288125 9.417452 12.283780 6.072196 7.833979 30 C 6.762372 10.309708 13.468973 7.269231 8.795617 31 C 8.187135 11.699659 14.728094 8.494223 10.032687 32 H 2.769454 2.339245 6.064697 3.302164 4.100265 33 H 3.272979 3.889420 7.435484 2.587780 2.072560 34 H 3.395209 2.302455 6.348844 3.352500 2.058586 35 H 4.378025 4.953635 6.936579 2.522882 5.184637 36 H 4.785778 3.911473 5.444611 3.097268 5.164600 37 H 3.825258 4.606211 7.062938 3.842024 5.932259 38 H 5.199033 4.597064 6.386038 0.976439 2.440789 39 H 6.456628 4.490666 4.496179 2.321715 3.855012 40 H 6.931663 2.570470 2.607493 5.836679 5.199617 41 H 8.349396 5.192342 2.596162 4.753845 5.450066 42 H 5.850897 3.408403 6.088283 4.873185 2.131038 43 H 2.446997 6.809608 11.099117 6.172998 6.681557 44 H 8.000512 6.350291 7.067621 4.610711 3.128576 45 H 4.433103 8.685797 12.660779 7.042561 7.965586 46 H 4.898830 7.437332 10.140944 3.976977 6.031823 47 H 6.776344 10.845254 14.520876 8.507255 9.645858 48 H 7.111680 9.897055 12.404844 6.229662 8.143671 6 7 8 9 10 6 N 0.000000 7 N 5.083151 0.000000 8 N 6.952959 2.253224 0.000000 9 N 7.606587 10.681300 12.678873 0.000000 10 C 3.224175 2.970456 4.485739 10.370044 0.000000 11 C 2.492986 4.448790 5.927497 10.041521 1.560074 12 C 3.572242 2.424718 3.605066 10.414165 1.545752 13 C 4.664695 3.411212 4.380814 11.812139 1.533402 14 C 3.019101 5.375733 7.006752 10.087137 2.549144 15 C 1.297660 4.884210 6.485526 8.865571 2.552637 16 C 5.515483 4.292292 4.646088 12.912497 2.575000 17 C 5.490907 3.698249 4.703200 12.204544 2.546233 18 C 1.376119 5.980605 7.747666 6.861637 4.431537 19 C 6.845336 5.212910 5.189174 14.208954 3.864437 20 C 6.825959 4.722362 5.238285 13.557959 3.841314 21 C 6.045961 2.196891 1.322757 12.266152 3.592379 22 C 2.313537 6.461594 7.933200 7.770892 4.805641 23 C 7.387941 5.367773 5.444532 14.479845 4.329656 24 C 2.451807 6.695927 8.596778 5.392259 5.540083 25 C 6.392545 1.322913 1.352326 11.723834 4.116076 26 C 3.740692 7.870484 9.662135 4.830556 6.826810 27 C 2.826850 6.505995 8.586434 4.832317 5.600769 28 C 4.874536 8.729464 10.589157 3.508879 7.925214 29 C 4.211455 7.517057 9.613817 3.510406 6.892699 30 C 5.067721 8.575675 10.571352 2.591161 7.958758 31 C 6.462399 9.707578 11.709371 1.162439 9.276200 32 H 3.327737 4.961400 6.080311 10.932575 2.142769 33 H 2.954667 2.728083 4.164351 9.436950 2.158644 34 H 4.049797 3.300329 3.916926 11.093612 2.193286 35 H 2.785941 5.282412 7.155225 9.300044 2.825144 36 H 4.056496 5.498396 6.956214 11.049909 2.763664 37 H 3.254009 6.380949 7.966984 10.131342 3.498595 38 H 3.777762 1.925354 4.054116 9.700641 1.932045 39 H 5.262237 3.551823 4.948262 11.501526 2.706502 40 H 7.577888 6.046853 5.739949 15.048897 4.727424 41 H 7.568122 5.301547 5.829036 13.968109 4.711478 42 H 6.396393 3.225999 2.151504 12.873617 4.000536 43 H 3.357286 7.318638 8.674082 7.742366 5.824541 44 H 7.097024 2.102349 2.148838 11.886374 4.950527 45 H 4.104017 8.277770 9.912130 5.632104 7.118150 46 H 2.444924 5.767956 7.928397 5.652852 4.819300 47 H 5.841530 9.676549 11.460776 3.490060 8.904349 48 H 4.841161 7.659413 9.816101 3.492966 7.220739 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901994 3.869072 2.485099 0.000000 16 C 3.157560 3.097308 1.394913 3.824096 4.485285 17 C 3.565948 3.638282 1.396210 3.623923 4.912810 18 C 3.671426 4.438513 5.901753 4.274154 2.218382 19 C 4.436439 4.399977 2.450151 4.842502 5.822606 20 C 4.739934 4.802972 2.440806 4.679232 6.165202 21 C 4.893585 2.531437 3.603638 6.108199 5.427314 22 C 3.911266 4.569722 6.185961 4.754915 2.436670 23 C 5.068174 5.084809 2.796361 5.178939 6.523634 24 C 4.935945 5.559463 7.037317 5.324585 3.581296 25 C 5.633596 3.473874 4.211655 6.558324 6.141743 26 C 6.165646 6.695186 8.331530 6.599626 4.727129 27 C 5.214503 5.811759 7.050171 5.366730 4.117581 28 C 7.356296 7.822913 9.434298 7.673183 5.973910 29 C 6.576289 7.078828 8.319437 6.637637 5.502615 30 C 7.537835 7.995438 9.434201 7.694602 6.303147 31 C 8.912041 9.317572 10.733022 9.000053 7.713593 32 H 1.094573 2.816028 2.629860 2.151242 2.108007 33 H 2.798965 1.093128 3.462963 4.144956 2.576373 34 H 2.760917 1.090029 2.831262 4.230337 3.115539 35 H 2.163581 4.177923 3.541192 1.090941 2.740127 36 H 2.170765 4.235770 2.696346 1.093023 3.440312 37 H 2.163395 4.699190 4.010653 1.093056 2.718626 38 H 3.219036 2.407516 2.731216 3.776473 3.743809 39 H 3.754065 3.871601 2.129349 3.632913 4.938596 40 H 5.147720 5.083964 3.426217 5.620470 6.463349 41 H 5.623712 5.711581 3.426257 5.385124 7.023321 42 H 5.082383 2.871509 3.911002 6.383685 5.610269 43 H 4.945876 5.446544 7.187399 5.796314 3.496817 44 H 6.481442 4.456800 5.009813 7.273566 6.979415 45 H 6.352650 6.870002 8.599406 6.907754 4.857679 46 H 4.559827 5.213337 6.203700 4.604342 3.708125 47 H 8.296550 8.725037 10.418675 8.649074 6.871382 48 H 7.039587 7.512631 8.569143 6.966216 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636048 6.810996 0.000000 19 C 1.384513 2.782517 7.994668 0.000000 20 C 2.757631 1.391010 8.145549 2.424299 0.000000 21 C 3.731617 4.287541 6.816640 4.489359 4.968098 22 C 6.652308 7.287898 1.372822 8.004555 8.553536 23 C 2.367711 2.385564 8.641802 1.386632 1.385719 24 C 7.909689 7.790311 1.469619 9.260205 9.158669 25 C 4.868452 4.321514 7.245395 5.534880 5.046601 26 C 9.121543 9.147840 2.509727 10.486509 10.512987 27 C 8.108506 7.569880 2.479904 9.409005 8.940803 28 C 10.316319 10.141113 3.778347 11.673629 11.519062 29 C 9.428794 8.737542 3.759335 10.712064 10.097864 30 C 10.459662 9.962890 4.270505 11.781730 11.336340 31 C 11.804703 11.180055 5.699207 13.112185 12.543595 32 H 2.737070 3.848253 4.306414 3.965328 4.814163 33 H 4.134940 4.488025 3.615750 5.466169 5.743747 34 H 2.891698 4.127455 4.771059 4.169374 5.121767 35 H 4.557343 3.838199 4.084242 5.576594 4.990194 36 H 3.362627 2.994981 5.340596 4.143306 3.838145 37 H 4.538618 4.624576 4.295106 5.499226 5.569499 38 H 4.017311 2.902304 4.920629 5.072544 4.221579 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865870 8.646626 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399808 1.084098 42 H 3.659530 4.779503 7.089198 4.344944 5.339356 43 H 7.570611 8.327172 2.219003 8.912169 9.579550 44 H 5.755354 4.870737 7.951404 6.316560 5.500893 45 H 9.244940 9.539858 2.743336 10.612681 10.879384 46 H 7.344958 6.609500 2.665950 8.600257 7.968665 47 H 11.248125 11.171495 4.654609 12.614363 12.548301 48 H 9.768606 8.819937 4.627223 10.996835 10.146699 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034198 8.842611 0.000000 24 C 7.809790 2.537811 9.794827 0.000000 25 C 2.087964 7.656289 5.589213 7.938374 0.000000 26 C 8.860969 3.027165 11.096148 1.402481 9.063290 27 C 7.964262 3.773352 9.752132 1.402074 7.737805 28 C 9.897165 4.409801 12.199401 2.423938 9.886086 29 C 9.100183 4.955239 10.985597 2.424430 8.681819 30 C 10.010161 5.216335 12.154663 2.801100 9.716617 31 C 11.236170 6.621422 13.424531 4.229822 10.792549 32 H 4.930141 4.212457 4.835373 5.685514 6.023397 33 H 3.204907 3.814901 6.126655 4.638966 3.869540 34 H 2.645420 4.587723 5.111644 6.034192 4.133731 35 H 6.388386 4.860814 5.730776 4.884350 6.510180 36 H 6.128433 5.779455 4.318533 6.387741 6.558240 37 H 6.990517 4.636662 5.932660 5.352249 7.578212 38 H 3.678114 5.655553 5.122435 5.609580 3.143101 39 H 4.679322 7.269666 3.373134 7.411562 4.271884 40 H 4.997352 8.505797 2.161842 9.976028 6.280257 41 H 5.756646 9.426391 2.144062 9.831601 5.516538 42 H 1.081222 6.931543 5.128237 8.198159 3.147717 43 H 7.601013 1.080641 9.813833 2.947279 8.460982 44 H 3.133525 8.476913 6.176826 8.503718 1.081383 45 H 9.019530 2.730976 11.340580 2.164020 9.448736 46 H 7.351832 4.035938 8.845536 2.145650 7.018487 47 H 10.754784 5.070998 13.190499 3.407457 10.803986 48 H 9.422035 5.897059 11.138260 3.408126 8.776367 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136427 8.072411 7.514959 8.387775 33 H 5.721146 4.944231 6.821110 6.181800 7.024341 34 H 7.062265 6.492075 8.281292 7.799379 8.611953 35 H 6.220042 4.672088 7.159058 5.857730 7.008474 36 H 7.680656 6.352811 8.737936 7.591612 8.703925 37 H 6.509312 5.543277 7.605423 6.793158 7.733975 38 H 6.934321 5.261425 7.787773 6.337002 7.532066 39 H 8.798638 7.011789 9.683941 8.086956 9.371950 40 H 11.143498 10.233295 12.379587 11.563782 12.577503 41 H 11.211140 9.483311 12.144318 10.562409 11.853844 42 H 9.180968 8.514017 10.297814 9.706086 10.541660 43 H 2.920384 4.319171 4.255578 5.319338 5.297540 44 H 9.627784 8.153010 10.338857 8.975430 10.043423 45 H 1.085031 3.403478 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341348 3.261745 0.000000 34 H 9.973391 2.603379 1.780094 0.000000 35 H 8.249913 3.058834 4.249794 4.735873 0.000000 36 H 9.982298 2.499364 4.712261 4.526216 1.776515 37 H 9.042481 2.476771 4.853561 4.871834 1.774489 38 H 8.699084 4.031753 2.587877 3.459652 3.476229 39 H 10.520375 4.305861 4.524068 4.585747 3.527381 40 H 13.934708 4.492638 6.144181 4.649095 6.449373 41 H 12.998068 5.792902 6.597532 6.122851 5.550067 42 H 11.814096 4.889317 3.590351 2.545345 6.820979 43 H 6.631976 5.145994 4.654048 5.368058 5.917955 44 H 11.022326 6.955345 4.763076 5.185874 7.106251 45 H 4.580463 6.837744 5.915696 7.074713 6.688155 46 H 4.597401 5.567250 4.465520 5.991560 3.809918 47 H 2.673270 8.950976 7.705407 9.117836 8.180198 48 H 2.674341 8.044099 6.679020 8.328914 6.072658 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977424 4.811924 0.000000 39 H 3.143797 4.689565 2.417420 0.000000 40 H 4.950459 6.148083 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772281 2.500856 4.298288 42 H 6.392276 7.163621 4.507815 5.346317 4.632094 43 H 6.816169 5.599045 6.648974 8.330254 9.345331 44 H 7.241569 8.324755 3.667312 4.655983 7.096510 45 H 7.994201 6.725730 7.455407 9.302783 11.180642 46 H 5.517956 4.926128 4.358851 5.995204 9.476987 47 H 9.725451 8.521577 8.815299 10.740895 13.282387 48 H 7.835147 7.203269 6.429963 8.063326 11.906449 41 42 43 44 45 41 H 0.000000 42 H 6.217317 0.000000 43 H 10.471573 7.594984 0.000000 44 H 5.780924 4.164694 9.283706 0.000000 45 H 11.649243 9.216792 2.258560 10.095837 0.000000 46 H 8.464608 7.965554 4.788847 7.408704 4.295500 47 H 13.195286 11.108167 4.705748 11.263798 2.454263 48 H 10.506715 10.117368 6.341167 8.951013 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758249 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317438941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 342 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2884 1207. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 -0.000002193 -0.000001695 2 9 0.000000310 -0.000001688 -0.000000627 3 9 -0.000000162 0.000000991 0.000000278 4 8 -0.000000130 0.000001014 0.000000396 5 7 0.000000129 -0.000001066 0.000002351 6 7 0.000000171 0.000000042 -0.000001221 7 7 0.000000022 0.000000215 0.000002559 8 7 0.000000239 -0.000000792 0.000003870 9 7 -0.000000110 0.000001934 -0.000000540 10 6 0.000000096 0.000000103 0.000000003 11 6 0.000000084 -0.000000263 -0.000001032 12 6 0.000000173 -0.000000938 0.000001108 13 6 -0.000000192 0.000000261 0.000000213 14 6 -0.000000018 0.000000695 -0.000002132 15 6 0.000000114 -0.000001028 -0.000001127 16 6 0.000000048 -0.000000725 0.000000266 17 6 -0.000000274 0.000001433 0.000000394 18 6 0.000000094 -0.000000945 -0.000001186 19 6 0.000000412 -0.000000375 0.000000203 20 6 -0.000000329 0.000001707 0.000000416 21 6 -0.000000085 -0.000001064 0.000002904 22 6 0.000000548 -0.000002122 -0.000001464 23 6 -0.000000368 0.000000755 0.000000006 24 6 0.000000095 -0.000000256 -0.000001075 25 6 -0.000000694 0.000000293 0.000004374 26 6 0.000000381 -0.000000993 -0.000001210 27 6 -0.000000136 0.000000985 -0.000000862 28 6 0.000000229 -0.000000354 -0.000001199 29 6 -0.000000163 0.000001498 -0.000000515 30 6 0.000000047 0.000000864 -0.000000797 31 6 -0.000000725 0.000001229 -0.000000445 32 1 0.000000209 -0.000000926 -0.000001519 33 1 0.000000172 -0.000001094 0.000001100 34 1 0.000000281 -0.000001887 0.000000697 35 1 -0.000000185 0.000001540 -0.000001801 36 1 -0.000000118 0.000001172 -0.000002043 37 1 0.000000011 0.000000539 -0.000002971 38 1 -0.000000307 0.000001165 0.000001401 39 1 -0.000000381 0.000002145 0.000000614 40 1 0.000000150 -0.000001132 -0.000000262 41 1 -0.000000534 0.000002587 0.000000636 42 1 0.000000279 -0.000002298 0.000002740 43 1 0.000000583 -0.000002797 -0.000001672 44 1 -0.000000287 0.000000749 0.000004624 45 1 0.000000394 -0.000001899 -0.000001671 46 1 -0.000000243 0.000001409 -0.000000495 47 1 0.000000178 -0.000000909 -0.000001370 48 1 -0.000000454 0.000002421 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004624 RMS 0.000001260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000072 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= -8.82D-11 DEPred=-1.31D-11 R= 6.76D+00 Trust test= 6.76D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-8.41091132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29914 0.70086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 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R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 -0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 -0.00000 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1.98246 -0.00000 0.00000 -0.00000 0.00000 1.98246 A37 2.10991 -0.00000 -0.00000 0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 -0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 -0.00000 -0.00000 0.00000 -0.00000 2.15818 A42 2.13382 -0.00000 0.00000 -0.00000 0.00000 2.13382 A43 2.05497 -0.00000 -0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 -0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 -0.00000 0.00000 2.07608 A47 2.20659 -0.00000 -0.00000 0.00000 -0.00000 2.20659 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 -0.00000 0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 -0.00000 0.00000 2.12195 A53 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 0.00000 0.00000 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2.10944 A73 2.07260 -0.00000 -0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 -0.00000 0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A77 2.09202 0.00000 -0.00000 0.00000 -0.00000 2.09202 A78 2.09107 0.00000 -0.00000 0.00000 -0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 0.00000 2.10040 A80 2.09171 0.00000 -0.00000 0.00000 -0.00000 2.09171 A81 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 -0.00000 0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 -0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 -0.00000 -0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13334 0.00000 -0.00000 0.00000 -0.00000 3.13333 D5 -2.80375 -0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 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0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 -0.00000 -0.00000 0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 -0.00000 0.00000 -0.00000 -0.00817 D85 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D86 -3.13559 0.00000 0.00000 -0.00000 0.00000 -3.13558 D87 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13901 D88 0.00169 -0.00000 0.00000 -0.00000 0.00000 0.00169 D89 -3.04738 0.00000 0.00003 -0.00000 0.00003 -3.04734 D90 0.09480 0.00000 0.00003 -0.00000 0.00003 0.09483 D91 0.09870 0.00000 0.00004 -0.00000 0.00004 0.09874 D92 -3.04231 0.00000 0.00004 -0.00000 0.00004 -3.04227 D93 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D95 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 -0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D100 3.13818 -0.00000 -0.00000 0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D102 0.01224 0.00000 0.00000 -0.00000 0.00000 0.01225 D103 0.00435 -0.00000 0.00000 -0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 -0.00000 0.00000 -3.12992 D105 3.13753 -0.00000 -0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 -0.00000 -0.00000 0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 -0.00000 0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 -0.00000 0.00000 -0.00000 3.14009 D109 -0.00224 0.00000 -0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D111 3.13215 0.00000 -0.00000 0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 -0.00000 0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 -0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.728809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709275 2.571365 2 9 0 -3.564333 -1.101376 1.742725 3 9 0 -7.000657 -1.092417 -1.427738 4 8 0 -0.861640 0.273327 -1.259789 5 7 0 -2.120093 2.033936 0.719860 6 7 0 1.546553 -1.026234 0.237135 7 7 0 -1.816553 2.732714 -0.393798 8 7 0 -3.499015 3.732985 0.722355 9 7 0 8.638068 0.955706 -1.671396 10 6 0 -1.551098 -0.214866 -0.139026 11 6 0 -0.886724 -1.567968 0.262913 12 6 0 -1.421551 0.801591 1.018291 13 6 0 -3.028170 -0.455074 -0.473507 14 6 0 -0.802804 -2.519056 -0.932060 15 6 0 0.476093 -1.389259 0.874512 16 6 0 -3.962144 -0.883084 0.470042 17 6 0 -3.505826 -0.255421 -1.770190 18 6 0 2.646858 -0.972234 1.061828 19 6 0 -5.298109 -1.104222 0.181645 20 6 0 -4.838134 -0.464455 -2.111028 21 6 0 -3.125337 2.640825 1.368295 22 6 0 2.399014 -1.310569 2.369017 23 6 0 -5.713732 -0.885734 -1.123066 24 6 0 3.941205 -0.567678 0.495453 25 6 0 -2.673256 3.739745 -0.348560 26 6 0 5.121320 -0.598920 1.252623 27 6 0 4.005406 -0.136997 -0.837290 28 6 0 6.329458 -0.207892 0.701069 29 6 0 5.208888 0.255671 -1.400052 30 6 0 6.380260 0.223339 -0.632138 31 6 0 7.625028 0.627063 -1.205556 32 1 0 -1.531942 -2.012257 1.027368 33 1 0 -0.362454 1.029545 1.164167 34 1 0 -1.834802 0.404888 1.945660 35 1 0 -0.143715 -2.105459 -1.696710 36 1 0 -1.792612 -2.678750 -1.367348 37 1 0 -0.405888 -3.486463 -0.613702 38 1 0 -1.052405 1.228923 -1.322062 39 1 0 -2.797167 0.066029 -2.525144 40 1 0 -5.986651 -1.434900 0.949974 41 1 0 -5.197084 -0.306518 -3.121711 42 1 0 -3.540222 2.262361 2.292241 43 1 0 3.081813 -1.342839 3.205992 44 1 0 -2.693192 4.502176 -1.115170 45 1 0 5.103099 -0.938033 2.283139 46 1 0 3.093005 -0.114397 -1.422595 47 1 0 7.237090 -0.236666 1.294413 48 1 0 5.248625 0.589005 -2.431671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603974 4.267252 6.291342 0.000000 5 N 5.065633 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328565 8.708099 3.119141 4.800205 7 N 5.924180 4.724374 6.524998 2.776758 1.349319 8 N 7.146099 4.941302 6.337894 4.780572 2.188195 9 N 9.347200 12.836915 15.774153 9.533075 11.073334 10 C 3.855036 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663283 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915611 4.097600 6.379214 2.812165 5.019345 15 C 1.747908 4.142669 7.828809 3.018106 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249031 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249735 9.964283 4.387583 5.646045 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946992 3.786421 6.064074 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129213 5.858990 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627163 11.121977 5.182228 6.599856 25 C 7.065182 5.348265 6.575774 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547430 7.723590 27 C 4.970653 8.055275 11.063222 4.902552 6.682770 28 C 6.075740 9.988516 13.527977 7.469165 8.741915 29 C 6.288124 9.417432 12.283774 6.072174 7.833915 30 C 6.762371 10.309693 13.468970 7.269221 8.795577 31 C 8.187134 11.699643 14.728090 8.494210 10.032642 32 H 2.769452 2.339242 6.064693 3.302164 4.100264 33 H 3.272996 3.889419 7.435485 2.587782 2.072561 34 H 3.395222 2.302453 6.348842 3.352500 2.058586 35 H 4.378016 4.953637 6.936588 2.522884 5.184639 36 H 4.785771 3.911478 5.444615 3.097263 5.164600 37 H 3.825243 4.606208 7.062937 3.842025 5.932258 38 H 5.199047 4.597064 6.386039 0.976439 2.440789 39 H 6.456633 4.490666 4.496179 2.321715 3.855015 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850909 3.408412 6.088299 4.873189 2.131038 43 H 2.446998 6.809604 11.099116 6.173007 6.681564 44 H 8.000528 6.350295 7.067632 4.610712 3.128576 45 H 4.433103 8.685799 12.660780 7.042574 7.965610 46 H 4.898828 7.437306 10.140935 3.976941 6.031737 47 H 6.776344 10.845250 14.520877 8.507260 9.645861 48 H 7.111679 9.897030 12.404837 6.229631 8.143586 6 7 8 9 10 6 N 0.000000 7 N 5.083134 0.000000 8 N 6.952939 2.253224 0.000000 9 N 7.606587 10.681251 12.678806 0.000000 10 C 3.224168 2.970455 4.485742 10.370029 0.000000 11 C 2.492986 4.448788 5.927499 10.041521 1.560074 12 C 3.572225 2.424718 3.605066 10.414130 1.545752 13 C 4.664690 3.411212 4.380824 11.812128 1.533402 14 C 3.019108 5.375733 7.006758 10.087153 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515477 4.292293 4.646099 12.912485 2.575000 17 C 5.490906 3.698250 4.703213 12.204539 2.546233 18 C 1.376119 5.980596 7.747650 6.861637 4.431533 19 C 6.845331 5.212912 5.189188 14.208944 3.864437 20 C 6.825958 4.722364 5.238301 13.557956 3.841314 21 C 6.045942 2.196891 1.322757 12.266094 3.592383 22 C 2.313537 6.461601 7.933201 7.770891 4.805645 23 C 7.387939 5.367775 5.444549 14.479839 4.329657 24 C 2.451807 6.695904 8.596747 5.392259 5.540075 25 C 6.392526 1.322913 1.352326 11.723772 4.116077 26 C 3.740691 7.870487 9.662130 4.830556 6.826810 27 C 2.826851 6.505931 8.586361 4.832317 5.600747 28 C 4.874536 8.729456 10.589139 3.508878 7.925211 29 C 4.211456 7.516988 9.613735 3.510406 6.892677 30 C 5.067721 8.575635 10.571298 2.591161 7.958745 31 C 6.462399 9.707531 11.709309 1.162439 9.276185 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954645 2.728085 4.164349 9.436910 2.158644 34 H 4.049782 3.300329 3.916926 11.093580 2.193285 35 H 2.785945 5.282413 7.155232 9.300058 2.825146 36 H 4.056501 5.498392 6.956221 11.049923 2.763662 37 H 3.254025 6.380948 7.966988 10.131374 3.498595 38 H 3.777753 1.925353 4.054118 9.700616 1.932045 39 H 5.262237 3.551824 4.948273 11.501522 2.706502 40 H 7.577883 6.046855 5.739963 15.048887 4.727424 41 H 7.568123 5.301550 5.829053 13.968109 4.711478 42 H 6.396374 3.225999 2.151504 12.873559 4.000541 43 H 3.357286 7.318648 8.674084 7.742363 5.824545 44 H 7.097006 2.102349 2.148838 11.886308 4.950528 45 H 4.104013 8.277799 9.912155 5.632104 7.118159 46 H 2.444927 5.767862 7.928297 5.652853 4.819267 47 H 5.841529 9.676556 11.460774 3.490059 8.904351 48 H 4.841163 7.659319 9.815993 3.492966 7.220711 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824098 4.485283 17 C 3.565947 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438503 5.901750 4.274157 2.218382 19 C 4.436438 4.399977 2.450151 4.842505 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603646 6.108204 5.427310 22 C 3.911266 4.569726 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935945 5.559444 7.037312 5.324593 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165645 6.695185 8.331531 6.599622 4.727128 27 C 5.214505 5.811712 7.050157 5.366756 4.117581 28 C 7.356295 7.822905 9.434296 7.673184 5.973910 29 C 6.576291 7.078781 8.319422 6.637663 5.502616 30 C 7.537835 7.995408 9.434192 7.694615 6.303147 31 C 8.912042 9.317540 10.733012 9.000068 7.713592 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620473 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911011 6.383691 5.610264 43 H 4.945876 5.446550 7.187401 5.796310 3.496818 44 H 6.481442 4.456799 5.009818 7.273568 6.979413 45 H 6.352646 6.870021 8.599412 6.907737 4.857676 46 H 4.559831 5.213270 6.203678 4.604383 3.708127 47 H 8.296549 8.725038 10.418676 8.649068 6.871381 48 H 7.039590 7.512569 8.569122 6.966252 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731627 4.287552 6.816624 4.489371 4.968110 22 C 6.652306 7.287901 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909682 7.790309 1.469619 9.260199 9.158668 25 C 4.868459 4.321523 7.245382 5.534888 5.046611 26 C 9.121541 9.147844 2.509726 10.486507 10.512990 27 C 8.108491 7.569870 2.479904 9.408993 8.940797 28 C 10.316314 10.141114 3.778347 11.673625 11.519064 29 C 9.428778 8.737532 3.759335 10.712052 10.097858 30 C 10.459651 9.962885 4.270504 11.781722 11.336338 31 C 11.804691 11.180049 5.699206 13.112175 12.543592 32 H 2.737066 3.848250 4.306414 3.965323 4.814160 33 H 4.134940 4.488026 3.615737 5.466169 5.743749 34 H 2.891696 4.127453 4.771048 4.169371 5.121765 35 H 4.557348 3.838207 4.084241 5.576600 4.990203 36 H 3.362631 2.994980 5.340598 4.143311 3.838146 37 H 4.538616 4.624577 4.295114 5.499224 5.569499 38 H 4.017312 2.902305 4.920627 5.072544 4.221581 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659542 4.779514 7.089180 4.344958 5.339370 43 H 7.570610 8.327176 2.219003 8.912166 9.579553 44 H 5.755359 4.870745 7.951391 6.316567 5.500903 45 H 9.244943 9.539865 2.743335 10.612682 10.879389 46 H 7.344937 6.609485 2.665950 8.600241 7.968655 47 H 11.248124 11.171499 4.654609 12.614362 12.548305 48 H 9.768585 8.819922 4.627223 10.996819 10.146689 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034212 8.842611 0.000000 24 C 7.809761 2.537811 9.794824 0.000000 25 C 2.087964 7.656293 5.589223 7.938347 0.000000 26 C 8.860964 3.027166 11.096149 1.402481 9.063290 27 C 7.964195 3.773350 9.752124 1.402074 7.737734 28 C 9.897148 4.409801 12.199401 2.423938 9.886073 29 C 9.100111 4.955238 10.985589 2.424430 8.681740 30 C 10.010113 5.216333 12.154658 2.801100 9.716568 31 C 11.236116 6.621421 13.424525 4.229821 10.792492 32 H 4.930143 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814905 6.126656 4.638942 3.869540 34 H 2.645420 4.587725 5.111642 6.034173 4.133730 35 H 6.388391 4.860808 5.730785 4.884355 6.510185 36 H 6.128440 5.779452 4.318537 6.387747 6.558242 37 H 6.990520 4.636658 5.932659 5.352266 7.578215 38 H 3.678116 5.655562 5.122436 5.609570 3.143102 39 H 4.679331 7.269672 3.373134 7.411562 4.271892 40 H 4.997364 8.505793 2.161842 9.976021 6.280265 41 H 5.756658 9.426394 2.144062 9.831603 5.516549 42 H 1.081222 6.931540 5.128252 8.198129 3.147717 43 H 7.601015 1.080641 9.813832 2.947279 8.460989 44 H 3.133524 8.476918 6.176836 8.503691 1.081383 45 H 9.019553 2.730977 11.340582 2.164020 9.448764 46 H 7.351741 4.035935 8.845525 2.145650 7.018386 47 H 10.754781 5.070999 13.190500 3.407457 10.803989 48 H 9.421940 5.897057 11.138249 3.408125 8.776259 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387777 33 H 5.721145 4.944174 6.821100 6.181744 7.024306 34 H 7.062263 6.492032 8.281283 7.799335 8.611925 35 H 6.220033 4.672114 7.159055 5.857756 7.008485 36 H 7.680651 6.352833 8.737935 7.591634 8.703936 37 H 6.509309 5.543323 7.605429 6.793205 7.734002 38 H 6.934327 5.261387 7.787772 6.336962 7.532045 39 H 8.798643 7.011781 9.683944 8.086947 9.371947 40 H 11.143495 10.233283 12.379582 11.563769 12.577493 41 H 11.211144 9.483309 12.144322 10.562406 11.853844 42 H 9.180961 8.513952 10.297794 9.706016 10.541611 43 H 2.920386 4.319167 4.255578 5.319334 5.297538 44 H 9.627784 8.152936 10.338844 8.975346 10.043371 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341310 3.261744 0.000000 34 H 9.973360 2.603377 1.780094 0.000000 35 H 8.249926 3.058834 4.249790 4.735872 0.000000 36 H 9.982310 2.499366 4.712258 4.526215 1.776515 37 H 9.042511 2.476770 4.853558 4.871831 1.774490 38 H 8.699060 4.031753 2.587880 3.459652 3.476231 39 H 10.520372 4.305858 4.524070 4.585746 3.527389 40 H 13.934698 4.492635 6.144181 4.649093 6.449379 41 H 12.998068 5.792899 6.597535 6.122850 5.550077 42 H 11.814041 4.889320 3.590347 2.545345 6.820985 43 H 6.631973 5.145994 4.654055 5.368062 5.917948 44 H 11.022265 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837740 5.915719 7.074730 6.688134 46 H 4.597401 5.567255 4.465439 5.991501 3.809964 47 H 2.673269 8.950975 7.705409 9.117837 8.180189 48 H 2.674341 8.044104 6.678948 8.328858 6.072696 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143793 4.689565 2.417421 0.000000 40 H 4.950465 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392285 7.163625 4.507817 5.346326 4.632109 43 H 6.816166 5.599040 6.648984 8.330260 9.345327 44 H 7.241570 8.324757 3.667312 4.655989 7.096518 45 H 7.994184 6.725706 7.455428 9.302791 11.180642 46 H 5.517990 4.926195 4.358789 5.995190 9.476971 47 H 9.725445 8.521573 8.815306 10.740901 13.282385 48 H 7.835179 7.203331 6.429907 8.063313 11.906433 41 42 43 44 45 41 H 0.000000 42 H 6.217331 0.000000 43 H 10.471577 7.594982 0.000000 44 H 5.780936 4.164694 9.283713 0.000000 45 H 11.649248 9.216811 2.258566 10.095867 0.000000 46 H 8.464602 7.965468 4.788843 7.408599 4.295500 47 H 13.195292 11.108162 4.705749 11.263802 2.454264 48 H 10.506710 10.117277 6.341162 8.950897 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321578310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2456 711. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2430 929. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000496 -0.000002327 -0.000001568 2 9 0.000000359 -0.000001772 -0.000000195 3 9 -0.000000170 0.000000983 0.000000251 4 8 -0.000000219 0.000001066 0.000000474 5 7 -0.000000093 -0.000000638 0.000002308 6 7 0.000000086 -0.000000175 -0.000001129 7 7 -0.000000157 0.000000281 0.000002877 8 7 -0.000000133 -0.000000861 0.000004199 9 7 -0.000000316 0.000001850 -0.000000482 10 6 -0.000000035 0.000000029 0.000000169 11 6 0.000000083 -0.000000302 -0.000001228 12 6 0.000000152 -0.000001006 0.000001051 13 6 -0.000000027 0.000000294 0.000000128 14 6 -0.000000049 0.000000795 -0.000002076 15 6 0.000000232 -0.000000768 -0.000001253 16 6 0.000000047 -0.000000581 -0.000000246 17 6 -0.000000292 0.000001435 0.000000458 18 6 0.000000184 -0.000000875 -0.000001277 19 6 0.000000039 -0.000000409 -0.000000077 20 6 -0.000000347 0.000001682 0.000000501 21 6 0.000000168 -0.000001492 0.000003018 22 6 0.000000426 -0.000002063 -0.000001458 23 6 -0.000000101 0.000000768 0.000000245 24 6 0.000000132 -0.000000296 -0.000001075 25 6 -0.000000083 0.000000141 0.000003752 26 6 0.000000248 -0.000000930 -0.000001284 27 6 -0.000000136 0.000000911 -0.000000749 28 6 0.000000115 -0.000000367 -0.000001185 29 6 -0.000000188 0.000001455 -0.000000528 30 6 -0.000000074 0.000000838 -0.000000808 31 6 -0.000000300 0.000001374 -0.000000580 32 1 0.000000267 -0.000001015 -0.000001486 33 1 0.000000142 -0.000001088 0.000001077 34 1 0.000000313 -0.000001851 0.000000742 35 1 -0.000000197 0.000001510 -0.000001799 36 1 -0.000000105 0.000001150 -0.000002043 37 1 0.000000043 0.000000524 -0.000003012 38 1 -0.000000274 0.000001153 0.000001362 39 1 -0.000000425 0.000002154 0.000000608 40 1 0.000000230 -0.000001130 -0.000000230 41 1 -0.000000501 0.000002596 0.000000661 42 1 0.000000299 -0.000002207 0.000002655 43 1 0.000000592 -0.000002791 -0.000001641 44 1 -0.000000387 0.000000919 0.000004586 45 1 0.000000410 -0.000001855 -0.000001608 46 1 -0.000000230 0.000001384 -0.000000536 47 1 0.000000216 -0.000000877 -0.000001314 48 1 -0.000000439 0.000002383 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004586 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000031 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= 1.04D-10 DEPred=-3.73D-11 R=-2.79D+00 Trust test=-2.79D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.95890797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65842 0.34158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 0.00000 -0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 -0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 -0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 0.00000 2.61863 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 2.04211 0.00000 -0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 -0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 -0.00000 0.00000 2.09722 A4 1.91056 0.00000 -0.00000 0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 0.00000 1.79091 A9 1.87364 0.00000 -0.00000 0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 0.00000 1.90768 A14 1.92523 0.00000 -0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 -0.00000 0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 -0.00000 0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 -0.00000 0.00000 -0.00000 1.87368 A21 1.94442 0.00000 -0.00000 0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 -0.00000 0.00000 -0.00000 0.00000 1.94539 A26 1.90676 0.00000 -0.00000 0.00000 -0.00000 1.90676 A27 2.14776 0.00000 -0.00000 0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 0.00000 0.00000 -0.00000 0.00000 1.92059 A33 1.90007 0.00000 -0.00000 0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 0.00000 -0.00000 1.89684 A35 1.89180 0.00000 -0.00000 0.00000 -0.00000 1.89180 A36 1.98246 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0.00000 1.92752 A55 2.14395 0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 0.00000 1.92226 A58 2.10757 0.00000 -0.00000 0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 -0.00000 0.00000 2.12863 A63 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 0.00000 2.08429 A65 2.07316 -0.00000 -0.00000 0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 -0.00000 0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 -0.00000 0.00000 2.12280 A68 2.15755 0.00000 -0.00000 0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 0.00000 2.10086 A71 2.07294 0.00000 -0.00000 0.00000 -0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 0.00000 2.10944 A73 2.07260 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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=-6.706434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709270 2.571365 2 9 0 -3.564333 -1.101380 1.742722 3 9 0 -7.000655 -1.092417 -1.427743 4 8 0 -0.861640 0.273333 -1.259786 5 7 0 -2.120098 2.033936 0.719866 6 7 0 1.546555 -1.026233 0.237134 7 7 0 -1.816557 2.732717 -0.393789 8 7 0 -3.499024 3.732981 0.722364 9 7 0 8.638073 0.955693 -1.671400 10 6 0 -1.551098 -0.214864 -0.139025 11 6 0 -0.886723 -1.567966 0.262911 12 6 0 -1.421554 0.801591 1.018295 13 6 0 -3.028170 -0.455073 -0.473507 14 6 0 -0.802802 -2.519051 -0.932064 15 6 0 0.476094 -1.389257 0.874510 16 6 0 -3.962144 -0.883086 0.470040 17 6 0 -3.505825 -0.255417 -1.770190 18 6 0 2.646859 -0.972232 1.061827 19 6 0 -5.298108 -1.104225 0.181641 20 6 0 -4.838133 -0.464451 -2.111030 21 6 0 -3.125344 2.640820 1.368301 22 6 0 2.399014 -1.310565 2.369016 23 6 0 -5.713731 -0.885734 -1.123069 24 6 0 3.941207 -0.567678 0.495452 25 6 0 -2.673263 3.739746 -0.348551 26 6 0 5.121319 -0.598904 1.252627 27 6 0 4.005412 -0.137017 -0.837297 28 6 0 6.329458 -0.207879 0.701072 29 6 0 5.208895 0.255648 -1.400059 30 6 0 6.380263 0.223333 -0.632141 31 6 0 7.625032 0.627053 -1.205559 32 1 0 -1.531940 -2.012257 1.027366 33 1 0 -0.362457 1.029546 1.164172 34 1 0 -1.834804 0.404885 1.945663 35 1 0 -0.143713 -2.105452 -1.696714 36 1 0 -1.792610 -2.678745 -1.367352 37 1 0 -0.405885 -3.486458 -0.613708 38 1 0 -1.052406 1.228929 -1.322057 39 1 0 -2.797166 0.066036 -2.525143 40 1 0 -5.986651 -1.434905 0.949969 41 1 0 -5.197082 -0.306512 -3.121713 42 1 0 -3.540229 2.262353 2.292245 43 1 0 3.081813 -1.342835 3.205992 44 1 0 -2.693200 4.502179 -1.115159 45 1 0 5.103095 -0.938000 2.283149 46 1 0 3.093013 -0.114428 -1.422606 47 1 0 7.237087 -0.236641 1.294421 48 1 0 5.248634 0.588967 -2.431684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603972 4.267252 6.291342 0.000000 5 N 5.065629 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328566 8.708100 3.119142 4.800209 7 N 5.924175 4.724374 6.524997 2.776758 1.349319 8 N 7.146095 4.941300 6.337890 4.780572 2.188195 9 N 9.347200 12.836919 15.774154 9.533079 11.073346 10 C 3.855034 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663279 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915613 4.097600 6.379214 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018105 4.299113 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249029 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646048 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946988 3.786419 6.064071 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129211 5.858989 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627166 11.121977 5.182229 6.599861 25 C 7.065178 5.348264 6.575772 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547428 7.723586 27 C 4.970653 8.055280 11.063224 4.902558 6.682788 28 C 6.075740 9.988517 13.527977 7.469165 8.741915 29 C 6.288124 9.417438 12.283776 6.072181 7.833934 30 C 6.762371 10.309697 13.468971 7.269223 8.795587 31 C 8.187134 11.699647 14.728091 8.494213 10.032653 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272992 3.889419 7.435484 2.587782 2.072561 34 H 3.395219 2.302453 6.348842 3.352500 2.058586 35 H 4.378018 4.953637 6.936587 2.522884 5.184639 36 H 4.785773 3.911476 5.444614 3.097264 5.164600 37 H 3.825247 4.606208 7.062937 3.842025 5.932258 38 H 5.199044 4.597064 6.386038 0.976439 2.440789 39 H 6.456632 4.490666 4.496179 2.321715 3.855014 40 H 6.931661 2.570471 2.607492 5.836679 5.199619 41 H 8.349398 5.192342 2.596162 4.753845 5.450069 42 H 5.850906 3.408410 6.088296 4.873188 2.131038 43 H 2.446998 6.809605 11.099116 6.173005 6.681562 44 H 8.000524 6.350294 7.067629 4.610712 3.128576 45 H 4.433103 8.685797 12.660779 7.042569 7.965599 46 H 4.898829 7.437314 10.140939 3.976953 6.031764 47 H 6.776344 10.845249 14.520876 8.507258 9.645856 48 H 7.111679 9.897037 12.404840 6.229641 8.143612 6 7 8 9 10 6 N 0.000000 7 N 5.083139 0.000000 8 N 6.952944 2.253224 0.000000 9 N 7.606587 10.681264 12.678823 0.000000 10 C 3.224170 2.970456 4.485742 10.370033 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572229 2.424718 3.605066 10.414139 1.545752 13 C 4.664691 3.411212 4.380822 11.812131 1.533402 14 C 3.019106 5.375733 7.006757 10.087149 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292292 4.646097 12.912488 2.575000 17 C 5.490906 3.698250 4.703210 12.204540 2.546233 18 C 1.376119 5.980598 7.747653 6.861637 4.431534 19 C 6.845332 5.212911 5.189185 14.208947 3.864437 20 C 6.825959 4.722364 5.238298 13.557957 3.841314 21 C 6.045946 2.196891 1.322757 12.266108 3.592383 22 C 2.313537 6.461599 7.933200 7.770891 4.805644 23 C 7.387939 5.367775 5.444546 14.479841 4.329657 24 C 2.451807 6.695910 8.596754 5.392259 5.540077 25 C 6.392531 1.322913 1.352326 11.723788 4.116077 26 C 3.740692 7.870483 9.662127 4.830555 6.826809 27 C 2.826851 6.505951 8.586383 4.832317 5.600754 28 C 4.874536 8.729455 10.589139 3.508878 7.925211 29 C 4.211455 7.517009 9.613759 3.510406 6.892684 30 C 5.067721 8.575645 10.571311 2.591161 7.958748 31 C 6.462399 9.707543 11.709324 1.162439 9.276189 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954650 2.728084 4.164349 9.436920 2.158644 34 H 4.049785 3.300329 3.916926 11.093588 2.193285 35 H 2.785944 5.282414 7.155231 9.300055 2.825146 36 H 4.056500 5.498393 6.956220 11.049920 2.763662 37 H 3.254022 6.380948 7.966987 10.131366 3.498595 38 H 3.777755 1.925354 4.054118 9.700623 1.932045 39 H 5.262237 3.551823 4.948271 11.501524 2.706502 40 H 7.577884 6.046854 5.739960 15.048889 4.727424 41 H 7.568123 5.301549 5.829050 13.968109 4.711478 42 H 6.396378 3.225999 2.151504 12.873573 4.000540 43 H 3.357286 7.318646 8.674083 7.742364 5.824544 44 H 7.097011 2.102349 2.148838 11.886325 4.950528 45 H 4.104015 8.277786 9.912142 5.632104 7.118155 46 H 2.444925 5.767893 7.928329 5.652853 4.819278 47 H 5.841530 9.676550 11.460769 3.490059 8.904349 48 H 4.841162 7.659348 9.816026 3.492966 7.220719 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438505 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603645 6.108203 5.427311 22 C 3.911266 4.569725 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935945 5.559448 7.037313 5.324591 3.581296 25 C 5.633597 3.473874 4.211659 6.558326 6.141742 26 C 6.165646 6.695183 8.331530 6.599624 4.727128 27 C 5.214504 5.811726 7.050161 5.366748 4.117581 28 C 7.356296 7.822905 9.434296 7.673185 5.973910 29 C 6.576290 7.078795 8.319426 6.637655 5.502616 30 C 7.537835 7.995416 9.434194 7.694612 6.303147 31 C 8.912041 9.317548 10.733015 9.000064 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541197 1.090941 2.740126 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743811 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082384 2.871508 3.911010 6.383690 5.610265 43 H 4.945876 5.446548 7.187401 5.796311 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352648 6.870012 8.599409 6.907744 4.857678 46 H 4.559829 5.213291 6.203685 4.604369 3.708126 47 H 8.296549 8.725035 10.418675 8.649072 6.871381 48 H 7.039589 7.512587 8.569129 6.966241 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731625 4.287550 6.816627 4.489368 4.968108 22 C 6.652307 7.287900 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790310 1.469619 9.260200 9.158668 25 C 4.868457 4.321521 7.245385 5.534886 5.046609 26 C 9.121541 9.147842 2.509727 10.486506 10.512989 27 C 8.108495 7.569874 2.479904 9.408996 8.940799 28 C 10.316315 10.141114 3.778348 11.673626 11.519063 29 C 9.428783 8.737535 3.759335 10.712056 10.097860 30 C 10.459654 9.962887 4.270505 11.781724 11.336339 31 C 11.804694 11.180051 5.699206 13.112177 12.543593 32 H 2.737067 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615739 5.466169 5.743749 34 H 2.891696 4.127454 4.771050 4.169372 5.121765 35 H 4.557347 3.838206 4.084242 5.576599 4.990202 36 H 3.362630 2.994980 5.340598 4.143310 3.838146 37 H 4.538616 4.624577 4.295113 5.499224 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659540 4.779512 7.089184 4.344955 5.339368 43 H 7.570610 8.327175 2.219003 8.912166 9.579552 44 H 5.755358 4.870743 7.951394 6.316565 5.500900 45 H 9.244941 9.539863 2.743336 10.612681 10.879387 46 H 7.344943 6.609490 2.665950 8.600246 7.968659 47 H 11.248123 11.171498 4.654609 12.614361 12.548304 48 H 9.768592 8.819927 4.627223 10.996824 10.146693 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034209 8.842611 0.000000 24 C 7.809768 2.537811 9.794825 0.000000 25 C 2.087964 7.656292 5.589221 7.938354 0.000000 26 C 8.860961 3.027165 11.096148 1.402481 9.063286 27 C 7.964215 3.773351 9.752127 1.402074 7.737755 28 C 9.897149 4.409801 12.199401 2.423938 9.886073 29 C 9.100132 4.955238 10.985592 2.424430 8.681764 30 C 10.010124 5.216334 12.154659 2.801100 9.716580 31 C 11.236129 6.621421 13.424527 4.229821 10.792507 32 H 4.930143 4.212457 4.835370 5.685515 6.023396 33 H 3.204905 3.814904 6.126655 4.638948 3.869540 34 H 2.645420 4.587724 5.111642 6.034177 4.133730 35 H 6.388391 4.860809 5.730783 4.884353 6.510184 36 H 6.128438 5.779453 4.318536 6.387746 6.558242 37 H 6.990519 4.636659 5.932659 5.352263 7.578214 38 H 3.678116 5.655560 5.122436 5.609573 3.143103 39 H 4.679329 7.269671 3.373134 7.411562 4.271890 40 H 4.997361 8.505794 2.161842 9.976023 6.280263 41 H 5.756656 9.426394 2.144062 9.831603 5.516547 42 H 1.081221 6.931539 5.128249 8.198135 3.147717 43 H 7.601014 1.080641 9.813832 2.947279 8.460987 44 H 3.133524 8.476916 6.176834 8.503698 1.081383 45 H 9.019540 2.730976 11.340581 2.164020 9.448751 46 H 7.351770 4.035936 8.845529 2.145650 7.018419 47 H 10.754777 5.070998 13.190499 3.407457 10.803983 48 H 9.421969 5.897057 11.138253 3.408125 8.776293 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387776 33 H 5.721142 4.944191 6.821100 6.181760 7.024315 34 H 7.062261 6.492045 8.281284 7.799347 8.611932 35 H 6.220037 4.672106 7.159057 5.857748 7.008482 36 H 7.680654 6.352826 8.737937 7.591627 8.703933 37 H 6.509313 5.543310 7.605430 6.793192 7.733996 38 H 6.934324 5.261399 7.787771 6.336975 7.532051 39 H 8.798642 7.011784 9.683943 8.086951 9.371948 40 H 11.143495 10.233286 12.379583 11.563773 12.577496 41 H 11.211143 9.483310 12.144321 10.562408 11.853845 42 H 9.180958 8.513971 10.297795 9.706036 10.541623 43 H 2.920385 4.319169 4.255578 5.319336 5.297539 44 H 9.627780 8.152959 10.338844 8.975371 10.043385 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341319 3.261744 0.000000 34 H 9.973367 2.603377 1.780094 0.000000 35 H 8.249922 3.058834 4.249791 4.735872 0.000000 36 H 9.982307 2.499366 4.712258 4.526215 1.776515 37 H 9.042504 2.476770 4.853559 4.871831 1.774490 38 H 8.699066 4.031753 2.587879 3.459652 3.476231 39 H 10.520373 4.305859 4.524070 4.585746 3.527388 40 H 13.934700 4.492635 6.144181 4.649093 6.449378 41 H 12.998069 5.792900 6.597534 6.122850 5.550076 42 H 11.814054 4.889319 3.590348 2.545345 6.820984 43 H 6.631974 5.145994 4.654053 5.368061 5.917949 44 H 11.022281 6.955344 4.763076 5.185874 7.106255 45 H 4.580463 6.837741 5.915708 7.074721 6.688142 46 H 4.597401 5.567253 4.465465 5.991520 3.809949 47 H 2.673269 8.950976 7.705405 9.117833 8.180193 48 H 2.674341 8.044102 6.678970 8.328875 6.072684 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950464 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392283 7.163624 4.507817 5.346324 4.632106 43 H 6.816167 5.599041 6.648982 8.330259 9.345328 44 H 7.241570 8.324757 3.667312 4.655988 7.096516 45 H 7.994191 6.725717 7.455420 9.302789 11.180641 46 H 5.517979 4.926174 4.358810 5.995195 9.476976 47 H 9.725448 8.521578 8.815302 10.740899 13.282384 48 H 7.835168 7.203312 6.429925 8.063318 11.906438 41 42 43 44 45 41 H 0.000000 42 H 6.217328 0.000000 43 H 10.471576 7.594982 0.000000 44 H 5.780933 4.164694 9.283711 0.000000 45 H 11.649247 9.216799 2.258564 10.095853 0.000000 46 H 8.464605 7.965495 4.788844 7.408634 4.295500 47 H 13.195290 11.108157 4.705749 11.263795 2.454264 48 H 10.506713 10.117304 6.341164 8.950933 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320433699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2789 2540. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2501 992. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000479 -0.000002315 -0.000001605 2 9 0.000000322 -0.000001740 -0.000000369 3 9 -0.000000198 0.000000982 0.000000249 4 8 -0.000000213 0.000001081 0.000000458 5 7 0.000000044 -0.000000774 0.000002248 6 7 0.000000110 -0.000000143 -0.000001108 7 7 -0.000000179 0.000000255 0.000002874 8 7 -0.000000039 -0.000000771 0.000004022 9 7 -0.000000308 0.000001861 -0.000000481 10 6 -0.000000001 0.000000057 0.000000139 11 6 0.000000102 -0.000000287 -0.000001174 12 6 0.000000137 -0.000000971 0.000001058 13 6 -0.000000084 0.000000278 0.000000144 14 6 -0.000000043 0.000000781 -0.000002080 15 6 0.000000198 -0.000000808 -0.000001236 16 6 0.000000125 -0.000000621 -0.000000014 17 6 -0.000000267 0.000001440 0.000000440 18 6 0.000000204 -0.000000885 -0.000001257 19 6 0.000000112 -0.000000405 -0.000000002 20 6 -0.000000323 0.000001698 0.000000446 21 6 0.000000139 -0.000001415 0.000002992 22 6 0.000000463 -0.000002053 -0.000001506 23 6 -0.000000176 0.000000762 0.000000188 24 6 0.000000099 -0.000000297 -0.000001085 25 6 -0.000000234 0.000000176 0.000003927 26 6 0.000000214 -0.000000951 -0.000001297 27 6 -0.000000153 0.000000908 -0.000000699 28 6 0.000000124 -0.000000411 -0.000001084 29 6 -0.000000309 0.000001469 -0.000000578 30 6 -0.000000124 0.000000819 -0.000000765 31 6 -0.000000159 0.000001416 -0.000000651 32 1 0.000000254 -0.000001003 -0.000001495 33 1 0.000000139 -0.000001091 0.000001078 34 1 0.000000305 -0.000001861 0.000000740 35 1 -0.000000193 0.000001516 -0.000001803 36 1 -0.000000112 0.000001150 -0.000002048 37 1 0.000000039 0.000000524 -0.000003008 38 1 -0.000000271 0.000001129 0.000001371 39 1 -0.000000421 0.000002150 0.000000607 40 1 0.000000205 -0.000001131 -0.000000231 41 1 -0.000000508 0.000002592 0.000000658 42 1 0.000000272 -0.000002247 0.000002730 43 1 0.000000586 -0.000002792 -0.000001648 44 1 -0.000000368 0.000000878 0.000004600 45 1 0.000000417 -0.000001875 -0.000001624 46 1 -0.000000219 0.000001403 -0.000000528 47 1 0.000000238 -0.000000889 -0.000001328 48 1 -0.000000424 0.000002413 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004600 RMS 0.000001253 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 0.000000012 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= -8.64D-12 DEPred=-6.71D-12 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.49311916D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 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0.00000 -0.00000 -0.00000 -0.00287 D121 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 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=-9.958798D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709277 2.571365 2 9 0 -3.564333 -1.101376 1.742725 3 9 0 -7.000657 -1.092417 -1.427737 4 8 0 -0.861640 0.273326 -1.259790 5 7 0 -2.120092 2.033936 0.719859 6 7 0 1.546553 -1.026234 0.237135 7 7 0 -1.816552 2.732714 -0.393799 8 7 0 -3.499012 3.732987 0.722356 9 7 0 8.638067 0.955709 -1.671395 10 6 0 -1.551098 -0.214867 -0.139026 11 6 0 -0.886725 -1.567968 0.262913 12 6 0 -1.421551 0.801591 1.018290 13 6 0 -3.028170 -0.455075 -0.473507 14 6 0 -0.802805 -2.519057 -0.932059 15 6 0 0.476093 -1.389260 0.874512 16 6 0 -3.962145 -0.883084 0.470042 17 6 0 -3.505826 -0.255422 -1.770190 18 6 0 2.646858 -0.972234 1.061828 19 6 0 -5.298109 -1.104222 0.181645 20 6 0 -4.838135 -0.464455 -2.111028 21 6 0 -3.125335 2.640826 1.368295 22 6 0 2.399014 -1.310571 2.369017 23 6 0 -5.713733 -0.885734 -1.123066 24 6 0 3.941205 -0.567678 0.495453 25 6 0 -2.673254 3.739746 -0.348561 26 6 0 5.121320 -0.598921 1.252623 27 6 0 4.005405 -0.136995 -0.837289 28 6 0 6.329458 -0.207893 0.701068 29 6 0 5.208887 0.255674 -1.400051 30 6 0 6.380259 0.223341 -0.632138 31 6 0 7.625027 0.627066 -1.205555 32 1 0 -1.531942 -2.012257 1.027369 33 1 0 -0.362454 1.029544 1.164167 34 1 0 -1.834802 0.404888 1.945659 35 1 0 -0.143715 -2.105462 -1.696709 36 1 0 -1.792613 -2.678750 -1.367348 37 1 0 -0.405890 -3.486464 -0.613700 38 1 0 -1.052405 1.228922 -1.322064 39 1 0 -2.797167 0.066028 -2.525145 40 1 0 -5.986651 -1.434900 0.949974 41 1 0 -5.197084 -0.306518 -3.121711 42 1 0 -3.540219 2.262363 2.292241 43 1 0 3.081813 -1.342841 3.205992 44 1 0 -2.693190 4.502176 -1.115171 45 1 0 5.103099 -0.938036 2.283138 46 1 0 3.093004 -0.114394 -1.422594 47 1 0 7.237090 -0.236668 1.294413 48 1 0 5.248624 0.589009 -2.431670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603975 4.267252 6.291343 0.000000 5 N 5.065634 3.600314 6.181114 2.932995 0.000000 6 N 2.560129 5.328564 8.708099 3.119140 4.800203 7 N 5.924180 4.724374 6.524998 2.776758 1.349319 8 N 7.146099 4.941303 6.337897 4.780573 2.188195 9 N 9.347200 12.836914 15.774153 9.533074 11.073332 10 C 3.855037 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663284 2.955943 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905840 14 C 3.915610 4.097600 6.379214 2.812165 5.019345 15 C 1.747907 4.142669 7.828809 3.018106 4.299112 16 C 5.222583 1.351158 3.588586 3.733996 3.458984 17 C 6.249031 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249735 9.964283 4.387583 5.646044 19 C 6.528530 2.333015 2.342845 4.863911 4.498611 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946992 3.786422 6.064077 4.199548 1.341379 22 C 1.711330 5.999792 10.139859 5.129213 5.858990 23 C 7.487971 3.588757 1.338551 4.990483 4.983482 24 C 3.976784 7.627163 11.121976 5.182228 6.599854 25 C 7.065182 5.348266 6.575776 4.016012 2.087414 26 C 4.701655 8.713967 12.424580 6.547430 7.723589 27 C 4.970653 8.055274 11.063222 4.902550 6.682767 28 C 6.075740 9.988516 13.527977 7.469165 8.741913 29 C 6.288124 9.417431 12.283773 6.072173 7.833912 30 C 6.762371 10.309692 13.468969 7.269220 8.795575 31 C 8.187134 11.699642 14.728090 8.494209 10.032639 32 H 2.769452 2.339241 6.064693 3.302164 4.100263 33 H 3.272997 3.889418 7.435485 2.587783 2.072561 34 H 3.395224 2.302452 6.348841 3.352500 2.058586 35 H 4.378015 4.953637 6.936589 2.522884 5.184639 36 H 4.785771 3.911477 5.444615 3.097262 5.164600 37 H 3.825242 4.606207 7.062936 3.842026 5.932258 38 H 5.199048 4.597064 6.386038 0.976439 2.440790 39 H 6.456634 4.490666 4.496179 2.321715 3.855015 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753846 5.450071 42 H 5.850910 3.408414 6.088302 4.873190 2.131038 43 H 2.446998 6.809604 11.099116 6.173007 6.681564 44 H 8.000529 6.350295 7.067634 4.610712 3.128576 45 H 4.433103 8.685799 12.660780 7.042574 7.965611 46 H 4.898828 7.437305 10.140935 3.976939 6.031733 47 H 6.776344 10.845250 14.520877 8.507260 9.645860 48 H 7.111679 9.897028 12.404836 6.229630 8.143582 6 7 8 9 10 6 N 0.000000 7 N 5.083133 0.000000 8 N 6.952938 2.253224 0.000000 9 N 7.606587 10.681248 12.678801 0.000000 10 C 3.224167 2.970455 4.485743 10.370028 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572224 2.424718 3.605066 10.414129 1.545752 13 C 4.664690 3.411212 4.380826 11.812127 1.533402 14 C 3.019109 5.375733 7.006759 10.087154 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515477 4.292293 4.646102 12.912484 2.575000 17 C 5.490906 3.698250 4.703215 12.204538 2.546234 18 C 1.376119 5.980595 7.747649 6.861637 4.431533 19 C 6.845331 5.212912 5.189191 14.208944 3.864437 20 C 6.825958 4.722364 5.238304 13.557956 3.841315 21 C 6.045940 2.196891 1.322757 12.266090 3.592384 22 C 2.313537 6.461601 7.933200 7.770890 4.805645 23 C 7.387938 5.367775 5.444553 14.479839 4.329657 24 C 2.451807 6.695903 8.596745 5.392259 5.540074 25 C 6.392525 1.322913 1.352326 11.723768 4.116078 26 C 3.740691 7.870487 9.662128 4.830555 6.826810 27 C 2.826852 6.505928 8.586357 4.832317 5.600746 28 C 4.874536 8.729455 10.589136 3.508878 7.925211 29 C 4.211456 7.516985 9.613731 3.510406 6.892676 30 C 5.067721 8.575633 10.571294 2.591161 7.958744 31 C 6.462399 9.707529 11.709305 1.162439 9.276184 32 H 3.327738 4.961398 6.080314 10.932577 2.142768 33 H 2.954643 2.728085 4.164348 9.436908 2.158644 34 H 4.049781 3.300329 3.916926 11.093578 2.193285 35 H 2.785945 5.282414 7.155234 9.300059 2.825146 36 H 4.056501 5.498392 6.956222 11.049924 2.763662 37 H 3.254026 6.380948 7.966989 10.131377 3.498595 38 H 3.777752 1.925354 4.054119 9.700615 1.932045 39 H 5.262236 3.551824 4.948275 11.501522 2.706502 40 H 7.577883 6.046855 5.739966 15.048886 4.727424 41 H 7.568123 5.301550 5.829057 13.968109 4.711478 42 H 6.396372 3.225999 2.151504 12.873555 4.000542 43 H 3.357286 7.318649 8.674084 7.742363 5.824546 44 H 7.097005 2.102349 2.148838 11.886303 4.950528 45 H 4.104013 8.277799 9.912154 5.632104 7.118159 46 H 2.444927 5.767857 7.928292 5.652853 4.819266 47 H 5.841529 9.676555 11.460772 3.490059 8.904351 48 H 4.841163 7.659314 9.815987 3.492967 7.220709 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438502 5.901750 4.274157 2.218382 19 C 4.436437 4.399977 2.450150 4.842505 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603648 6.108205 5.427310 22 C 3.911266 4.569726 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935945 5.559443 7.037312 5.324594 3.581296 25 C 5.633597 3.473874 4.211662 6.558327 6.141741 26 C 6.165645 6.695185 8.331531 6.599622 4.727128 27 C 5.214505 5.811710 7.050156 5.366757 4.117581 28 C 7.356295 7.822904 9.434296 7.673184 5.973910 29 C 6.576291 7.078779 8.319421 6.637664 5.502616 30 C 7.537836 7.995407 9.434191 7.694616 6.303147 31 C 8.912042 9.317538 10.733011 9.000069 7.713592 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576368 34 H 2.760914 1.090029 2.831259 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463346 41 H 5.623712 5.711582 3.426258 5.385127 7.023323 42 H 5.082386 2.871508 3.911014 6.383692 5.610264 43 H 4.945876 5.446550 7.187402 5.796310 3.496818 44 H 6.481442 4.456799 5.009819 7.273569 6.979413 45 H 6.352646 6.870022 8.599412 6.907736 4.857676 46 H 4.559831 5.213267 6.203677 4.604385 3.708127 47 H 8.296549 8.725038 10.418676 8.649069 6.871381 48 H 7.039590 7.512566 8.569121 6.966254 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731629 4.287554 6.816622 4.489373 4.968113 22 C 6.652307 7.287901 1.372822 8.004553 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909681 7.790309 1.469619 9.260198 9.158668 25 C 4.868460 4.321524 7.245381 5.534890 5.046613 26 C 9.121541 9.147843 2.509727 10.486506 10.512990 27 C 8.108490 7.569870 2.479904 9.408992 8.940796 28 C 10.316314 10.141114 3.778347 11.673625 11.519064 29 C 9.428777 8.737531 3.759335 10.712051 10.097857 30 C 10.459651 9.962885 4.270504 11.781721 11.336337 31 C 11.804690 11.180049 5.699206 13.112174 12.543592 32 H 2.737066 3.848250 4.306414 3.965323 4.814160 33 H 4.134940 4.488026 3.615736 5.466169 5.743749 34 H 2.891695 4.127453 4.771048 4.169371 5.121765 35 H 4.557348 3.838208 4.084241 5.576601 4.990204 36 H 3.362631 2.994980 5.340598 4.143310 3.838146 37 H 4.538615 4.624576 4.295116 5.499223 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659545 4.779516 7.089179 4.344961 5.339373 43 H 7.570610 8.327176 2.219003 8.912166 9.579553 44 H 5.755360 4.870746 7.951390 6.316568 5.500904 45 H 9.244943 9.539865 2.743335 10.612682 10.879389 46 H 7.344936 6.609484 2.665950 8.600240 7.968654 47 H 11.248124 11.171499 4.654609 12.614362 12.548305 48 H 9.768584 8.819922 4.627223 10.996818 10.146689 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034214 8.842611 0.000000 24 C 7.809759 2.537811 9.794824 0.000000 25 C 2.087964 7.656293 5.589225 7.938345 0.000000 26 C 8.860963 3.027166 11.096149 1.402481 9.063289 27 C 7.964192 3.773350 9.752124 1.402074 7.737730 28 C 9.897146 4.409801 12.199401 2.423938 9.886071 29 C 9.100107 4.955238 10.985589 2.424430 8.681736 30 C 10.010109 5.216333 12.154658 2.801100 9.716564 31 C 11.236112 6.621421 13.424525 4.229821 10.792488 32 H 4.930143 4.212457 4.835369 5.685515 6.023397 33 H 3.204904 3.814905 6.126656 4.638941 3.869540 34 H 2.645420 4.587725 5.111641 6.034173 4.133730 35 H 6.388393 4.860807 5.730785 4.884355 6.510186 36 H 6.128441 5.779452 4.318537 6.387747 6.558242 37 H 6.990520 4.636658 5.932659 5.352268 7.578215 38 H 3.678117 5.655562 5.122436 5.609570 3.143103 39 H 4.679332 7.269672 3.373134 7.411562 4.271893 40 H 4.997366 8.505793 2.161842 9.976021 6.280266 41 H 5.756661 9.426395 2.144062 9.831603 5.516551 42 H 1.081221 6.931539 5.128255 8.198127 3.147717 43 H 7.601014 1.080641 9.813833 2.947278 8.460989 44 H 3.133524 8.476917 6.176838 8.503689 1.081383 45 H 9.019552 2.730977 11.340582 2.164020 9.448764 46 H 7.351737 4.035935 8.845524 2.145650 7.018381 47 H 10.754780 5.070999 13.190500 3.407457 10.803988 48 H 9.421936 5.897056 11.138248 3.408125 8.776254 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387777 33 H 5.721144 4.944171 6.821099 6.181741 7.024305 34 H 7.062263 6.492031 8.281283 7.799333 8.611924 35 H 6.220033 4.672115 7.159055 5.857757 7.008486 36 H 7.680651 6.352834 8.737936 7.591635 8.703937 37 H 6.509310 5.543326 7.605430 6.793208 7.734005 38 H 6.934327 5.261385 7.787772 6.336960 7.532044 39 H 8.798643 7.011780 9.683944 8.086947 9.371946 40 H 11.143495 10.233282 12.379582 11.563768 12.577493 41 H 11.211144 9.483308 12.144322 10.562406 11.853844 42 H 9.180959 8.513949 10.297792 9.706012 10.541608 43 H 2.920386 4.319167 4.255578 5.319334 5.297538 44 H 9.627783 8.152932 10.338842 8.975342 10.043368 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341308 3.261743 0.000000 34 H 9.973358 2.603376 1.780094 0.000000 35 H 8.249926 3.058834 4.249790 4.735872 0.000000 36 H 9.982311 2.499366 4.712257 4.526215 1.776515 37 H 9.042514 2.476770 4.853558 4.871830 1.774490 38 H 8.699059 4.031752 2.587881 3.459652 3.476232 39 H 10.520371 4.305858 4.524070 4.585745 3.527390 40 H 13.934697 4.492634 6.144181 4.649092 6.449380 41 H 12.998068 5.792899 6.597535 6.122849 5.550079 42 H 11.814038 4.889320 3.590346 2.545345 6.820987 43 H 6.631973 5.145994 4.654055 5.368063 5.917947 44 H 11.022261 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837739 5.915719 7.074730 6.688133 46 H 4.597401 5.567256 4.465435 5.991499 3.809966 47 H 2.673269 8.950975 7.705409 9.117837 8.180188 48 H 2.674341 8.044104 6.678945 8.328856 6.072697 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143792 4.689566 2.417420 0.000000 40 H 4.950465 6.148080 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392286 7.163625 4.507818 5.346328 4.632113 43 H 6.816166 5.599040 6.648985 8.330261 9.345327 44 H 7.241570 8.324758 3.667312 4.655991 7.096519 45 H 7.994184 6.725706 7.455428 9.302792 11.180642 46 H 5.517992 4.926199 4.358786 5.995189 9.476970 47 H 9.725445 8.521574 8.815306 10.740901 13.282384 48 H 7.835180 7.203335 6.429905 8.063312 11.906432 41 42 43 44 45 41 H 0.000000 42 H 6.217334 0.000000 43 H 10.471577 7.594981 0.000000 44 H 5.780937 4.164694 9.283713 0.000000 45 H 11.649248 9.216810 2.258566 10.095867 0.000000 46 H 8.464602 7.965464 4.788842 7.408594 4.295500 47 H 13.195292 11.108159 4.705749 11.263800 2.454264 48 H 10.506710 10.117273 6.341162 8.950891 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321392814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1450 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2409 905. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 2 cycles NFock= 2 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 0.000000505 -0.000002335 -0.000001616 2 9 0.000000294 -0.000001738 -0.000000415 3 9 -0.000000226 0.000000975 0.000000232 4 8 -0.000000246 0.000001115 0.000000478 5 7 0.000000166 -0.000000833 0.000002208 6 7 0.000000035 -0.000000228 -0.000001070 7 7 -0.000000233 0.000000280 0.000002967 8 7 0.000000002 -0.000000762 0.000003871 9 7 -0.000000305 0.000001860 -0.000000495 10 6 -0.000000019 0.000000033 0.000000160 11 6 0.000000143 -0.000000298 -0.000001173 12 6 0.000000109 -0.000001000 0.000001022 13 6 -0.000000079 0.000000285 0.000000160 14 6 -0.000000058 0.000000798 -0.000002048 15 6 0.000000180 -0.000000748 -0.000001274 16 6 0.000000216 -0.000000612 0.000000071 17 6 -0.000000259 0.000001452 0.000000426 18 6 0.000000285 -0.000000854 -0.000001194 19 6 0.000000046 -0.000000414 -0.000000054 20 6 -0.000000308 0.000001706 0.000000421 21 6 0.000000114 -0.000001379 0.000002974 22 6 0.000000430 -0.000002041 -0.000001538 23 6 -0.000000147 0.000000759 0.000000241 24 6 0.000000071 -0.000000313 -0.000001109 25 6 -0.000000291 0.000000224 0.000003967 26 6 0.000000248 -0.000000906 -0.000001337 27 6 -0.000000101 0.000000898 -0.000000691 28 6 0.000000115 -0.000000362 -0.000001222 29 6 -0.000000201 0.000001449 -0.000000516 30 6 -0.000000082 0.000000826 -0.000000785 31 6 -0.000000322 0.000001363 -0.000000553 32 1 0.000000269 -0.000001024 -0.000001501 33 1 0.000000146 -0.000001082 0.000001066 34 1 0.000000303 -0.000001857 0.000000765 35 1 -0.000000187 0.000001515 -0.000001816 36 1 -0.000000120 0.000001138 -0.000002057 37 1 0.000000050 0.000000521 -0.000003025 38 1 -0.000000265 0.000001112 0.000001370 39 1 -0.000000427 0.000002161 0.000000597 40 1 0.000000218 -0.000001134 -0.000000221 41 1 -0.000000503 0.000002596 0.000000667 42 1 0.000000262 -0.000002267 0.000002770 43 1 0.000000587 -0.000002790 -0.000001639 44 1 -0.000000375 0.000000871 0.000004623 45 1 0.000000413 -0.000001852 -0.000001582 46 1 -0.000000228 0.000001382 -0.000000550 47 1 0.000000201 -0.000000868 -0.000001322 48 1 -0.000000426 0.000002375 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004623 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000034 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 Trust test= 0.00D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.01346237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 -0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91960 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04261 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2.10757 A59 2.25335 0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 -0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 -0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A78 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 -0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00001 0.00001 3.13334 D5 -2.80375 0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 -0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 -0.00000 -0.00000 1.39851 D8 3.10329 -0.00000 0.00000 -0.00001 -0.00001 3.10328 D9 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98961 -0.00000 0.00000 -0.00001 -0.00001 -0.98961 D11 1.09528 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0.00000 0.00000 0.00000 0.00000 3.13856 D30 -0.91556 -0.00000 0.00000 -0.00001 -0.00001 -0.91556 D31 1.25025 -0.00000 0.00000 -0.00001 -0.00001 1.25025 D32 -2.98393 -0.00000 0.00000 -0.00001 -0.00001 -2.98394 D33 -2.98615 -0.00000 0.00000 -0.00000 -0.00000 -2.98616 D34 -0.82035 -0.00000 0.00000 -0.00000 -0.00000 -0.82035 D35 1.22865 -0.00000 0.00000 -0.00000 -0.00000 1.22865 D36 1.18097 -0.00000 0.00000 -0.00001 -0.00001 1.18096 D37 -2.93641 0.00000 0.00000 -0.00001 -0.00001 -2.93642 D38 -0.88741 -0.00000 0.00000 -0.00001 -0.00001 -0.88741 D39 1.16969 -0.00000 0.00000 0.00000 0.00000 1.16969 D40 -0.91474 -0.00000 0.00000 0.00000 0.00000 -0.91473 D41 -3.01566 -0.00000 0.00000 0.00000 0.00000 -3.01566 D42 -3.06226 0.00000 0.00000 0.00000 0.00000 -3.06226 D43 1.13650 -0.00000 0.00000 0.00000 0.00000 1.13651 D44 -0.96442 -0.00000 0.00000 0.00000 0.00000 -0.96442 D45 -0.95674 0.00000 0.00000 0.00000 0.00000 -0.95673 D46 -3.04116 0.00000 0.00000 0.00001 0.00001 -3.04115 D47 1.14110 0.00000 0.00000 0.00000 0.00000 1.14111 D48 -3.09023 -0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 -0.00000 0.00000 -0.00000 -0.00000 0.05674 D50 1.13268 -0.00000 0.00000 0.00000 0.00000 1.13269 D51 -2.00353 -0.00000 0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 -0.00000 0.00000 -0.00000 -0.00000 -0.97995 D53 2.16702 -0.00000 0.00000 -0.00000 -0.00000 2.16702 D54 1.12570 -0.00000 0.00000 -0.00001 -0.00001 1.12569 D55 -0.97618 -0.00000 0.00000 -0.00001 -0.00001 -0.97619 D56 -3.06617 -0.00000 0.00000 -0.00001 -0.00001 -3.06617 D57 -1.06771 0.00000 0.00000 -0.00001 -0.00001 -1.06771 D58 3.11360 0.00000 0.00000 -0.00001 -0.00001 3.11360 D59 1.02361 0.00000 0.00000 -0.00001 -0.00001 1.02361 D60 -3.11752 -0.00000 0.00000 -0.00001 -0.00001 -3.11752 D61 1.06379 -0.00000 0.00000 -0.00001 -0.00001 1.06378 D62 -1.02620 -0.00000 0.00000 -0.00001 -0.00001 -1.02620 D63 1.92719 -0.00000 0.00000 -0.00003 -0.00003 1.92716 D64 -1.24111 -0.00000 0.00000 -0.00003 -0.00003 -1.24114 D65 -2.17870 -0.00000 0.00000 -0.00003 -0.00003 -2.17873 D66 0.93619 -0.00000 0.00000 -0.00003 -0.00003 0.93616 D67 -0.11111 -0.00000 0.00000 -0.00003 -0.00003 -0.11114 D68 3.00378 -0.00000 0.00000 -0.00003 -0.00003 3.00375 D69 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D70 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D71 3.13620 -0.00000 0.00000 0.00000 0.00000 3.13621 D72 -0.00475 0.00000 0.00000 0.00000 0.00000 -0.00475 D73 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D74 0.00735 -0.00000 0.00000 0.00000 0.00000 0.00735 D75 0.00382 0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12921 -0.00000 0.00000 -0.00000 -0.00000 -3.12921 D77 -3.13881 -0.00000 0.00000 -0.00000 -0.00000 -3.13881 D78 0.00290 0.00000 0.00000 -0.00000 -0.00000 0.00290 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D81 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D84 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00174 0.00000 0.00000 0.00000 0.00000 0.00175 D86 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13559 D87 3.13901 0.00000 0.00000 0.00001 0.00001 3.13902 D88 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D89 -3.04734 -0.00000 0.00000 -0.00008 -0.00008 -3.04743 D90 0.09483 -0.00000 0.00000 -0.00008 -0.00008 0.09475 D91 0.09874 -0.00000 0.00000 -0.00009 -0.00009 0.09865 D92 -3.04227 -0.00000 0.00000 -0.00009 -0.00009 -3.04236 D93 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01223 D103 0.00435 0.00000 0.00000 -0.00001 -0.00001 0.00434 D104 -3.12992 -0.00000 0.00000 -0.00001 -0.00001 -3.12994 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 0.00001 0.00001 3.13216 D112 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000465 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-3.188968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709238 2.571363 2 9 0 -3.564338 -1.101409 1.742709 3 9 0 -7.000646 -1.092421 -1.427772 4 8 0 -0.861641 0.273368 -1.259766 5 7 0 -2.120123 2.033933 0.719901 6 7 0 1.546563 -1.026229 0.237128 7 7 0 -1.816580 2.732735 -0.393741 8 7 0 -3.499077 3.732956 0.722403 9 7 0 8.638098 0.955617 -1.671427 10 6 0 -1.551100 -0.214850 -0.139015 11 6 0 -0.886716 -1.567953 0.262903 12 6 0 -1.421569 0.801591 1.018318 13 6 0 -3.028169 -0.455064 -0.473508 14 6 0 -0.802789 -2.519020 -0.932085 15 6 0 0.476099 -1.389242 0.874504 16 6 0 -3.962144 -0.883098 0.470028 17 6 0 -3.505820 -0.255391 -1.770190 18 6 0 2.646865 -0.972219 1.061824 19 6 0 -5.298106 -1.104242 0.181620 20 6 0 -4.838124 -0.464429 -2.111038 21 6 0 -3.125388 2.640793 1.368331 22 6 0 2.399014 -1.310536 2.369016 23 6 0 -5.713724 -0.885733 -1.123088 24 6 0 3.941217 -0.567680 0.495446 25 6 0 -2.673302 3.739749 -0.348501 26 6 0 5.121313 -0.598820 1.252649 27 6 0 4.005441 -0.137120 -0.837335 28 6 0 6.329456 -0.207815 0.701089 29 6 0 5.208928 0.255525 -1.400103 30 6 0 6.380282 0.223293 -0.632157 31 6 0 7.625054 0.626993 -1.205581 32 1 0 -1.531929 -2.012260 1.027352 33 1 0 -0.362475 1.029555 1.164202 34 1 0 -1.834820 0.404871 1.945680 35 1 0 -0.143708 -2.105404 -1.696732 36 1 0 -1.792596 -2.678721 -1.367372 37 1 0 -0.405858 -3.486427 -0.613744 38 1 0 -1.052413 1.228964 -1.322025 39 1 0 -2.797159 0.066079 -2.525135 40 1 0 -5.986649 -1.434939 0.949940 41 1 0 -5.197070 -0.306476 -3.121720 42 1 0 -3.540279 2.262308 2.292265 43 1 0 3.081811 -1.342803 3.205993 44 1 0 -2.693242 4.502192 -1.115098 45 1 0 5.103074 -0.937828 2.283199 46 1 0 3.093055 -0.114595 -1.422666 47 1 0 7.237072 -0.236509 1.294460 48 1 0 5.248683 0.588763 -2.431753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740794 4.675494 0.000000 4 O 4.603955 4.267252 6.291342 0.000000 5 N 5.065605 3.600314 6.181107 2.932993 0.000000 6 N 2.560129 5.328578 8.708103 3.119149 4.800235 7 N 5.924149 4.724377 6.524996 2.776759 1.349319 8 N 7.146073 4.941293 6.337862 4.780566 2.188195 9 N 9.347202 12.836944 15.774160 9.533099 11.073416 10 C 3.855020 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094697 6.361183 2.389479 3.834543 12 C 3.663256 2.955945 6.379399 2.404622 1.447652 13 C 5.009694 2.369991 4.134902 2.417159 2.905836 14 C 3.915626 4.097597 6.379210 2.812165 5.019344 15 C 1.747908 4.142676 7.828812 3.018100 4.299116 16 C 5.222579 1.351158 3.588586 3.733995 3.458981 17 C 6.249023 3.613811 3.609942 2.744412 3.655368 18 C 2.535927 6.249747 9.964286 4.387583 5.646064 19 C 6.528530 2.333015 2.342845 4.863910 4.498607 20 C 7.393878 4.108485 2.353237 4.132968 4.652264 21 C 5.946967 3.786412 6.064049 4.199541 1.341379 22 C 1.711329 5.999797 10.139861 5.129199 5.858981 23 C 7.487970 3.588756 1.338551 4.990482 4.983476 24 C 3.976784 7.627180 11.121981 5.182236 6.599895 25 C 7.065153 5.348263 6.575758 4.016008 2.087414 26 C 4.701655 8.713970 12.424579 6.547417 7.723574 27 C 4.970655 8.055311 11.063235 4.902595 6.682889 28 C 6.075740 9.988525 13.527977 7.469160 8.741920 29 C 6.288126 9.417470 12.283787 6.072217 7.834038 30 C 6.762373 10.309718 13.468976 7.269240 8.795645 31 C 8.187136 11.699670 14.728097 8.494232 10.032719 32 H 2.769455 2.339246 6.064701 3.302164 4.100266 33 H 3.272965 3.889422 7.435483 2.587779 2.072560 34 H 3.395198 2.302457 6.348844 3.352500 2.058586 35 H 4.378032 4.953632 6.936575 2.522880 5.184636 36 H 4.785782 3.911468 5.444610 3.097271 5.164600 37 H 3.825269 4.606211 7.062940 3.842023 5.932259 38 H 5.199022 4.597064 6.386038 0.976439 2.440788 39 H 6.456624 4.490667 4.496179 2.321715 3.855008 40 H 6.931663 2.570470 2.607494 5.836679 5.199616 41 H 8.349395 5.192341 2.596162 4.753845 5.450062 42 H 5.850889 3.408399 6.088269 4.873182 2.131038 43 H 2.446997 6.809609 11.099117 6.172992 6.681551 44 H 8.000499 6.350293 7.067616 4.610710 3.128577 45 H 4.433104 8.685788 12.660776 7.042544 7.965541 46 H 4.898831 7.437357 10.140955 3.977018 6.031915 47 H 6.776344 10.845250 14.520873 8.507244 9.645835 48 H 7.111681 9.897078 12.404854 6.229694 8.143755 6 7 8 9 10 6 N 0.000000 7 N 5.083162 0.000000 8 N 6.952972 2.253223 0.000000 9 N 7.606586 10.681335 12.678921 0.000000 10 C 3.224181 2.970458 4.485736 10.370055 0.000000 11 C 2.492986 4.448791 5.927496 10.041520 1.560074 12 C 3.572254 2.424718 3.605067 10.414190 1.545752 13 C 4.664698 3.411213 4.380807 11.812147 1.533401 14 C 3.019095 5.375734 7.006748 10.087124 2.549144 15 C 1.297659 4.884211 6.485528 8.865571 2.552637 16 C 5.515486 4.292294 4.646082 12.912506 2.574999 17 C 5.490910 3.698248 4.703188 12.204549 2.546233 18 C 1.376120 5.980610 7.747676 6.861638 4.431539 19 C 6.845339 5.212912 5.189165 14.208961 3.864437 20 C 6.825961 4.722361 5.238271 13.557963 3.841314 21 C 6.045975 2.196891 1.322757 12.266196 3.592377 22 C 2.313536 6.461586 7.933198 7.770894 4.805638 23 C 7.387943 5.367773 5.444520 14.479849 4.329656 24 C 2.451807 6.695940 8.596799 5.392260 5.540088 25 C 6.392557 1.322913 1.352325 11.723878 4.116075 26 C 3.740694 7.870464 9.662120 4.830556 6.826804 27 C 2.826848 6.506057 8.586505 4.832317 5.600790 28 C 4.874538 8.729455 10.589154 3.508879 7.925212 29 C 4.211453 7.517120 9.613892 3.510406 6.892720 30 C 5.067721 8.575703 10.571391 2.591161 7.958768 31 C 6.462399 9.707610 11.709416 1.162439 9.276210 32 H 3.327736 4.961402 6.080311 10.932573 2.142770 33 H 2.954682 2.728081 4.164353 9.436979 2.158644 34 H 4.049809 3.300329 3.916926 11.093637 2.193286 35 H 2.785938 5.282411 7.155219 9.300032 2.825143 36 H 4.056493 5.498398 6.956209 11.049898 2.763665 37 H 3.253999 6.380949 7.966981 10.131317 3.498595 38 H 3.777768 1.925355 4.054113 9.700660 1.932045 39 H 5.262239 3.551821 4.948250 11.501531 2.706502 40 H 7.577891 6.046855 5.739942 15.048905 4.727423 41 H 7.568124 5.301546 5.829020 13.968110 4.711478 42 H 6.396408 3.225999 2.151505 12.873661 4.000533 43 H 3.357286 7.318629 8.674079 7.742370 5.824537 44 H 7.097035 2.102349 2.148838 11.886419 4.950526 45 H 4.104022 8.277720 9.912079 5.632104 7.118136 46 H 2.444919 5.768058 7.928504 5.652852 4.819335 47 H 5.841532 9.676521 11.460750 3.490061 8.904342 48 H 4.841158 7.659507 9.816209 3.492966 7.220768 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523221 2.527032 0.000000 14 C 1.529565 3.900439 3.069613 0.000000 15 C 1.504414 2.901995 3.869073 2.485099 0.000000 16 C 3.157560 3.097308 1.394913 3.824094 4.485286 17 C 3.565949 3.638281 1.396210 3.623923 4.912810 18 C 3.671426 4.438520 5.901755 4.274152 2.218383 19 C 4.436439 4.399977 2.450151 4.842501 5.822608 20 C 4.739936 4.802970 2.440806 4.679232 6.165202 21 C 4.893584 2.531437 3.603631 6.108196 5.427316 22 C 3.911266 4.569718 6.185959 4.754918 2.436670 23 C 5.068175 5.084808 2.796361 5.178938 6.523635 24 C 4.935945 5.559476 7.037321 5.324580 3.581297 25 C 5.633596 3.473874 4.211652 6.558322 6.141744 26 C 6.165649 6.695175 8.331527 6.599637 4.727131 27 C 5.214500 5.811805 7.050187 5.366703 4.117579 28 C 7.356298 7.822910 9.434296 7.673189 5.973912 29 C 6.576286 7.078873 8.319452 6.637611 5.502614 30 C 7.537835 7.995460 9.434208 7.694591 6.303147 31 C 8.912040 9.317597 10.733030 9.000041 7.713593 32 H 1.094573 2.816029 2.629862 2.151242 2.108007 33 H 2.798966 1.093128 3.462962 4.144958 2.576375 34 H 2.760919 1.090029 2.831262 4.230338 3.115542 35 H 2.163581 4.177924 3.541188 1.090941 2.740129 36 H 2.170765 4.235770 2.696346 1.093023 3.440312 37 H 2.163395 4.699191 4.010654 1.093056 2.718625 38 H 3.219036 2.407515 2.731216 3.776473 3.743807 39 H 3.754066 3.871600 2.129349 3.632914 4.938596 40 H 5.147720 5.083964 3.426217 5.620468 6.463350 41 H 5.623713 5.711579 3.426257 5.385125 7.023322 42 H 5.082382 2.871509 3.910993 6.383681 5.610272 43 H 4.945875 5.446539 7.187396 5.796317 3.496817 44 H 6.481442 4.456800 5.009811 7.273564 6.979415 45 H 6.352656 6.869969 8.599396 6.907781 4.857684 46 H 4.559821 5.213409 6.203725 4.604295 3.708123 47 H 8.296553 8.725020 10.418669 8.649088 6.871383 48 H 7.039582 7.512693 8.569164 6.966178 6.133628 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636051 6.810997 0.000000 19 C 1.384513 2.782517 7.994670 0.000000 20 C 2.757631 1.391010 8.145549 2.424299 0.000000 21 C 3.731610 4.287531 6.816650 4.489351 4.968086 22 C 6.652308 7.287895 1.372822 8.004556 8.553535 23 C 2.367712 2.385564 8.641804 1.386632 1.385719 24 C 7.909693 7.790313 1.469619 9.260208 9.158670 25 C 4.868451 4.321508 7.245401 5.534877 5.046593 26 C 9.121540 9.147836 2.509727 10.486507 10.512984 27 C 8.108521 7.569891 2.479904 9.409016 8.940811 28 C 10.316318 10.141110 3.778348 11.673629 11.519060 29 C 9.428808 8.737553 3.759335 10.712076 10.097872 30 C 10.459670 9.962894 4.270505 11.781737 11.336344 31 C 11.804711 11.180060 5.699207 13.112191 12.543599 32 H 2.737072 3.848256 4.306414 3.965330 4.814167 33 H 4.134940 4.488023 3.615759 5.466169 5.743746 34 H 2.891699 4.127454 4.771067 4.169374 5.121766 35 H 4.557339 3.838195 4.084243 5.576589 4.990190 36 H 3.362624 2.994983 5.340596 4.143303 3.838147 37 H 4.538619 4.624578 4.295101 5.499227 5.569501 38 H 4.017312 2.902303 4.920630 5.072544 4.221579 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865871 8.646629 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399809 1.084098 42 H 3.659521 4.779491 7.089210 4.344932 5.339342 43 H 7.570611 8.327169 2.219003 8.912169 9.579548 44 H 5.755353 4.870732 7.951409 6.316558 5.500886 45 H 9.244932 9.539850 2.743338 10.612675 10.879378 46 H 7.344980 6.609519 2.665950 8.600274 7.968679 47 H 11.248121 11.171489 4.654609 12.614359 12.548296 48 H 9.768626 8.819953 4.627223 10.996851 10.146711 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034187 8.842611 0.000000 24 C 7.809810 2.537812 9.794830 0.000000 25 C 2.087964 7.656283 5.589207 7.938391 0.000000 26 C 8.860956 3.027164 11.096147 1.402481 9.063271 27 C 7.964326 3.773354 9.752141 1.402074 7.737874 28 C 9.897164 4.409801 12.199400 2.423938 9.886079 29 C 9.100251 4.955242 10.985606 2.424430 8.681892 30 C 10.010196 5.216336 12.154667 2.801101 9.716651 31 C 11.236210 6.621424 13.424535 4.229822 10.792589 32 H 4.930140 4.212457 4.835376 5.685513 6.023397 33 H 3.204910 3.814895 6.126654 4.638982 3.869540 34 H 2.645420 4.587721 5.111644 6.034205 4.133731 35 H 6.388381 4.860819 5.730772 4.884347 6.510176 36 H 6.128428 5.779457 4.318532 6.387738 6.558239 37 H 6.990515 4.636666 5.932662 5.352238 7.578211 38 H 3.678111 5.655545 5.122435 5.609586 3.143100 39 H 4.679312 7.269663 3.373134 7.411563 4.271877 40 H 4.997345 8.505798 2.161842 9.976032 6.280255 41 H 5.756633 9.426390 2.144062 9.831602 5.516528 42 H 1.081222 6.931544 5.128223 8.198180 3.147717 43 H 7.601011 1.080640 9.813832 2.947281 8.460975 44 H 3.133524 8.476906 6.176822 8.503734 1.081383 45 H 9.019485 2.730973 11.340575 2.164021 9.448683 46 H 7.351929 4.035941 8.845550 2.145650 7.018595 47 H 10.754762 5.070997 13.190495 3.407457 10.803957 48 H 9.422130 5.897061 11.138272 3.408126 8.776475 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805454 6.136423 8.072412 7.514955 8.387774 33 H 5.721133 4.944287 6.821107 6.181854 7.024368 34 H 7.062256 6.492117 8.281291 7.799420 8.611975 35 H 6.220055 4.672060 7.159066 5.857703 7.008465 36 H 7.680666 6.352788 8.737942 7.591589 8.703916 37 H 6.509326 5.543232 7.605428 6.793114 7.733955 38 H 6.934308 5.261463 7.787766 6.337040 7.532081 39 H 8.798633 7.011800 9.683937 8.086967 9.371953 40 H 11.143497 10.233306 12.379587 11.563793 12.577509 41 H 11.211137 9.483318 12.144315 10.562415 11.853846 42 H 9.180959 8.514079 10.297816 9.706152 10.541696 43 H 2.920382 4.319175 4.255578 5.319342 5.297543 44 H 9.627762 8.153081 10.338847 8.975506 10.043458 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148119 3.397783 47 H 2.146964 3.872708 1.084750 3.408245 2.158093 48 H 3.873163 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787849 0.000000 33 H 8.341376 3.261746 0.000000 34 H 9.973414 2.603381 1.780094 0.000000 35 H 8.249902 3.058834 4.249796 4.735874 0.000000 36 H 9.982287 2.499363 4.712263 4.526217 1.776515 37 H 9.042458 2.476772 4.853562 4.871836 1.774489 38 H 8.699101 4.031754 2.587875 3.459651 3.476227 39 H 10.520379 4.305864 4.524066 4.585746 3.527378 40 H 13.934715 4.492640 6.144181 4.649095 6.449369 41 H 12.998070 5.792906 6.597531 6.122850 5.550063 42 H 11.814137 4.889315 3.590354 2.545346 6.820975 43 H 6.631979 5.145994 4.654042 5.368055 5.917960 44 H 11.022367 6.955345 4.763076 5.185875 7.106247 45 H 4.580462 6.837750 5.915656 7.074682 6.688184 46 H 4.597401 5.567244 4.465608 5.991623 3.809864 47 H 2.673270 8.950979 7.705388 9.117822 8.180215 48 H 2.674341 8.044093 6.679093 8.328970 6.072616 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977427 4.811923 0.000000 39 H 3.143802 4.689567 2.417419 0.000000 40 H 4.950455 6.148084 6.050197 4.949954 0.000000 41 H 4.505078 6.273575 4.772281 2.500856 4.298289 42 H 6.392269 7.163619 4.507812 5.346306 4.632083 43 H 6.816171 5.599050 6.648965 8.330251 9.345332 44 H 7.241569 8.324754 3.667310 4.655975 7.096509 45 H 7.994226 6.725770 7.455377 9.302774 11.180637 46 H 5.517915 4.926054 4.358920 5.995224 9.477003 47 H 9.725465 8.521596 8.815280 10.740888 13.282384 48 H 7.835112 7.203205 6.430020 8.063343 11.906464 41 42 43 44 45 41 H 0.000000 42 H 6.217302 0.000000 43 H 10.471572 7.594985 0.000000 44 H 5.780915 4.164694 9.283698 0.000000 45 H 11.649238 9.216751 2.258552 10.095781 0.000000 46 H 8.464619 7.965645 4.788853 7.408816 4.295501 47 H 13.195281 11.108150 4.705745 11.263765 2.454262 48 H 10.506725 10.117458 6.341172 8.951127 4.958070 46 47 48 46 H 0.000000 47 H 4.956865 0.000000 48 H 2.481874 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758253 0.0625998 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7314281837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3337 3007. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2718 1527. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000400 -0.000002118 -0.000001601 2 9 0.000000423 -0.000001728 -0.000000347 3 9 0.000000001 0.000001012 0.000000346 4 8 -0.000000130 0.000000965 0.000000424 5 7 -0.000000214 -0.000000639 0.000002277 6 7 0.000000322 0.000000165 -0.000001305 7 7 0.000000156 0.000000133 0.000002399 8 7 -0.000000020 -0.000000889 0.000004353 9 7 -0.000000133 0.000001905 -0.000000516 10 6 0.000000135 0.000000157 -0.000000071 11 6 0.000000002 -0.000000265 -0.000001081 12 6 0.000000229 -0.000000875 0.000001184 13 6 -0.000000118 0.000000277 0.000000118 14 6 0.000000005 0.000000668 -0.000002186 15 6 0.000000163 -0.000001139 -0.000001081 16 6 -0.000000188 -0.000000718 -0.000000104 17 6 -0.000000324 0.000001405 0.000000441 18 6 -0.000000049 -0.000000931 -0.000001369 19 6 0.000000428 -0.000000368 0.000000192 20 6 -0.000000349 0.000001672 0.000000559 21 6 -0.000000071 -0.000001282 0.000003109 22 6 0.000000589 -0.000002175 -0.000001381 23 6 -0.000000425 0.000000755 -0.000000097 24 6 0.000000201 -0.000000205 -0.000001039 25 6 -0.000000291 0.000000054 0.000004145 26 6 0.000000194 -0.000001043 -0.000001164 27 6 -0.000000211 0.000000940 -0.000000784 28 6 0.000000253 -0.000000406 -0.000000925 29 6 -0.000000355 0.000001490 -0.000000663 30 6 -0.000000058 0.000000838 -0.000000799 31 6 -0.000000408 0.000001351 -0.000000612 32 1 0.000000176 -0.000000902 -0.000001495 33 1 0.000000152 -0.000001118 0.000001123 34 1 0.000000290 -0.000001897 0.000000663 35 1 -0.000000206 0.000001536 -0.000001762 36 1 -0.000000096 0.000001190 -0.000002025 37 1 -0.000000009 0.000000553 -0.000002939 38 1 -0.000000294 0.000001208 0.000001386 39 1 -0.000000400 0.000002131 0.000000656 40 1 0.000000137 -0.000001132 -0.000000294 41 1 -0.000000536 0.000002585 0.000000643 42 1 0.000000310 -0.000002236 0.000002584 43 1 0.000000576 -0.000002808 -0.000001673 44 1 -0.000000291 0.000000822 0.000004545 45 1 0.000000406 -0.000001868 -0.000001730 46 1 -0.000000217 0.000001392 -0.000000480 47 1 0.000000256 -0.000000881 -0.000001368 48 1 -0.000000414 0.000002417 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004545 RMS 0.000001259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000077 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= -7.59D-11 DEPred=-3.19D-11 R= 2.38D+00 Trust test= 2.38D+00 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-6.23535951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52937 0.47063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 -0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 0.00000 -0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 -0.00000 -0.00000 1.85559 A18 1.91960 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94539 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 -0.00000 -0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 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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 0.000034 0.000004 NO Predicted change in Energy=-2.280615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709263 2.571362 2 9 0 -3.564334 -1.101393 1.742716 3 9 0 -7.000653 -1.092417 -1.427752 4 8 0 -0.861641 0.273345 -1.259780 5 7 0 -2.120105 2.033934 0.719879 6 7 0 1.546557 -1.026232 0.237131 7 7 0 -1.816563 2.732723 -0.393772 8 7 0 -3.499036 3.732975 0.722382 9 7 0 8.638081 0.955669 -1.671408 10 6 0 -1.551099 -0.214859 -0.139023 11 6 0 -0.886721 -1.567962 0.262907 12 6 0 -1.421559 0.801589 1.018303 13 6 0 -3.028170 -0.455070 -0.473508 14 6 0 -0.802799 -2.519041 -0.932073 15 6 0 0.476095 -1.389253 0.874507 16 6 0 -3.962144 -0.883091 0.470035 17 6 0 -3.505824 -0.255406 -1.770190 18 6 0 2.646861 -0.972228 1.061825 19 6 0 -5.298107 -1.104231 0.181634 20 6 0 -4.838131 -0.464441 -2.111032 21 6 0 -3.125355 2.640812 1.368314 22 6 0 2.399013 -1.310559 2.369015 23 6 0 -5.713729 -0.885733 -1.123075 24 6 0 3.941209 -0.567679 0.495450 25 6 0 -2.673273 3.739748 -0.348530 26 6 0 5.121314 -0.598863 1.252638 27 6 0 4.005423 -0.137062 -0.837313 28 6 0 6.329454 -0.207845 0.701081 29 6 0 5.208907 0.255596 -1.400078 30 6 0 6.380269 0.223320 -0.632146 31 6 0 7.625038 0.627035 -1.205566 32 1 0 -1.531938 -2.012259 1.027359 33 1 0 -0.362463 1.029546 1.164183 34 1 0 -1.834810 0.404878 1.945668 35 1 0 -0.143712 -2.105437 -1.696721 36 1 0 -1.792606 -2.678736 -1.367362 37 1 0 -0.405879 -3.486449 -0.613722 38 1 0 -1.052408 1.228941 -1.322046 39 1 0 -2.797165 0.066053 -2.525141 40 1 0 -5.986650 -1.434918 0.949959 41 1 0 -5.197080 -0.306496 -3.121715 42 1 0 -3.540242 2.262338 2.292255 43 1 0 3.081812 -1.342830 3.205991 44 1 0 -2.693210 4.502186 -1.115133 45 1 0 5.103083 -0.937920 2.283173 46 1 0 3.093030 -0.114504 -1.422633 47 1 0 7.237078 -0.236575 1.294441 48 1 0 5.248653 0.588879 -2.431714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432248 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603967 4.267252 6.291343 0.000000 5 N 5.065621 3.600315 6.181111 2.932995 0.000000 6 N 2.560129 5.328568 8.708100 3.119144 4.800216 7 N 5.924167 4.724376 6.524997 2.776758 1.349319 8 N 7.146087 4.941301 6.337886 4.780571 2.188195 9 N 9.347201 12.836926 15.774156 9.533085 11.073367 10 C 3.855030 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361181 2.389480 3.834542 12 C 3.663271 2.955944 6.379399 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417160 2.905838 14 C 3.915617 4.097597 6.379213 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018104 4.299113 16 C 5.222580 1.351158 3.588586 3.733996 3.458983 17 C 6.249028 3.613811 3.609941 2.744413 3.655372 18 C 2.535927 6.249738 9.964284 4.387583 5.646051 19 C 6.528528 2.333015 2.342845 4.863911 4.498610 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946980 3.786420 6.064067 4.199546 1.341379 22 C 1.711330 5.999792 10.139859 5.129207 5.858985 23 C 7.487970 3.588757 1.338551 4.990483 4.983480 24 C 3.976784 7.627169 11.121978 5.182231 6.599870 25 C 7.065169 5.348266 6.575771 4.016010 2.087414 26 C 4.701655 8.713965 12.424579 6.547422 7.723574 27 C 4.970654 8.055290 11.063228 4.902573 6.682826 28 C 6.075740 9.988517 13.527976 7.469161 8.741909 29 C 6.288125 9.417448 12.283780 6.072194 7.833972 30 C 6.762372 10.309702 13.468972 7.269228 8.795604 31 C 8.187135 11.699653 14.728093 8.494219 10.032673 32 H 2.769453 2.339241 6.064695 3.302164 4.100264 33 H 3.272982 3.889419 7.435484 2.587782 2.072560 34 H 3.395212 2.302454 6.348841 3.352500 2.058586 35 H 4.378022 4.953634 6.936584 2.522884 5.184639 36 H 4.785776 3.911472 5.444612 3.097266 5.164600 37 H 3.825254 4.606206 7.062937 3.842025 5.932258 38 H 5.199037 4.597064 6.386039 0.976439 2.440789 39 H 6.456630 4.490666 4.496179 2.321715 3.855012 40 H 6.931661 2.570471 2.607492 5.836679 5.199619 41 H 8.349397 5.192342 2.596162 4.753846 5.450067 42 H 5.850899 3.408410 6.088290 4.873187 2.131038 43 H 2.446997 6.809604 11.099116 6.173001 6.681558 44 H 8.000515 6.350296 7.067628 4.610711 3.128576 45 H 4.433104 8.685789 12.660776 7.042557 7.965567 46 H 4.898829 7.437330 10.140945 3.976980 6.031825 47 H 6.776344 10.845245 14.520874 8.507250 9.645838 48 H 7.111680 9.897051 12.404846 6.229661 8.143667 6 7 8 9 10 6 N 0.000000 7 N 5.083145 0.000000 8 N 6.952951 2.253224 0.000000 9 N 7.606587 10.681285 12.678851 0.000000 10 C 3.224173 2.970456 4.485741 10.370039 0.000000 11 C 2.492986 4.448789 5.927498 10.041521 1.560074 12 C 3.572236 2.424718 3.605066 10.414155 1.545752 13 C 4.664693 3.411212 4.380820 11.812136 1.533402 14 C 3.019104 5.375733 7.006755 10.087142 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552638 16 C 5.515480 4.292294 4.646096 12.912493 2.575000 17 C 5.490908 3.698249 4.703206 12.204544 2.546233 18 C 1.376119 5.980600 7.747658 6.861637 4.431535 19 C 6.845334 5.212912 5.189183 14.208951 3.864437 20 C 6.825960 4.722363 5.238293 13.557959 3.841314 21 C 6.045953 2.196891 1.322757 12.266134 3.592382 22 C 2.313537 6.461594 7.933197 7.770892 4.805642 23 C 7.387940 5.367775 5.444542 14.479844 4.329656 24 C 2.451807 6.695917 8.596765 5.392259 5.540080 25 C 6.392537 1.322913 1.352325 11.723814 4.116077 26 C 3.740693 7.870468 9.662113 4.830556 6.826805 27 C 2.826849 6.505991 8.586428 4.832317 5.600767 28 C 4.874537 8.729447 10.589133 3.508879 7.925209 29 C 4.211454 7.517050 9.613806 3.510406 6.892697 30 C 5.067721 8.575662 10.571333 2.591161 7.958754 31 C 6.462399 9.707563 11.709350 1.162439 9.276195 32 H 3.327738 4.961398 6.080312 10.932575 2.142769 33 H 2.954658 2.728084 4.164350 9.436939 2.158644 34 H 4.049792 3.300329 3.916926 11.093603 2.193285 35 H 2.785942 5.282414 7.155230 9.300047 2.825145 36 H 4.056498 5.498394 6.956218 11.049913 2.763663 37 H 3.254016 6.380949 7.966986 10.131353 3.498595 38 H 3.777758 1.925354 4.054117 9.700634 1.932045 39 H 5.262238 3.551822 4.948266 11.501527 2.706502 40 H 7.577886 6.046856 5.739959 15.048894 4.727424 41 H 7.568124 5.301548 5.829044 13.968110 4.711478 42 H 6.396386 3.225999 2.151505 12.873599 4.000538 43 H 3.357286 7.318640 8.674080 7.742367 5.824542 44 H 7.097016 2.102349 2.148838 11.886352 4.950527 45 H 4.104018 8.277751 9.912103 5.632104 7.118145 46 H 2.444922 5.767960 7.928399 5.652853 4.819301 47 H 5.841531 9.676529 11.460747 3.490060 8.904344 48 H 4.841160 7.659410 9.816096 3.492967 7.220738 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157558 3.097308 1.394914 3.824095 4.485283 17 C 3.565948 3.638282 1.396210 3.623925 4.912811 18 C 3.671426 4.438508 5.901752 4.274156 2.218382 19 C 4.436437 4.399977 2.450150 4.842502 5.822605 20 C 4.739935 4.802972 2.440806 4.679235 6.165203 21 C 4.893586 2.531437 3.603642 6.108202 5.427312 22 C 3.911266 4.569722 6.185961 4.754914 2.436670 23 C 5.068174 5.084809 2.796362 5.178940 6.523634 24 C 4.935946 5.559456 7.037315 5.324589 3.581297 25 C 5.633597 3.473874 4.211659 6.558326 6.141742 26 C 6.165647 6.695174 8.331527 6.599633 4.727130 27 C 5.214502 5.811756 7.050171 5.366731 4.117580 28 C 7.356297 7.822901 9.434294 7.673190 5.973911 29 C 6.576288 7.078824 8.319436 6.637638 5.502615 30 C 7.537835 7.995429 9.434198 7.694606 6.303147 31 C 8.912041 9.317563 10.733019 9.000057 7.713592 32 H 1.094573 2.816027 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115537 35 H 2.163581 4.177924 3.541195 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731217 3.776474 3.743809 39 H 3.754066 3.871601 2.129349 3.632916 4.938598 40 H 5.147719 5.083964 3.426217 5.620469 6.463347 41 H 5.623713 5.711581 3.426257 5.385127 7.023323 42 H 5.082384 2.871508 3.911006 6.383688 5.610267 43 H 4.945875 5.446546 7.187399 5.796312 3.496817 44 H 6.481442 4.456799 5.009816 7.273568 6.979414 45 H 6.352652 6.869989 8.599402 6.907763 4.857681 46 H 4.559825 5.213339 6.203701 4.604338 3.708124 47 H 8.296551 8.725022 10.418670 8.649082 6.871382 48 H 7.039586 7.512628 8.569142 6.966216 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810997 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731623 4.287546 6.816632 4.489366 4.968103 22 C 6.652306 7.287899 1.372822 8.004553 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909686 7.790311 1.469619 9.260202 9.158669 25 C 4.868458 4.321518 7.245388 5.534886 5.046606 26 C 9.121538 9.147839 2.509727 10.486505 10.512987 27 C 8.108504 7.569881 2.479904 9.409003 8.940804 28 C 10.316314 10.141112 3.778348 11.673625 11.519062 29 C 9.428791 8.737542 3.759335 10.712063 10.097865 30 C 10.459658 9.962889 4.270505 11.781727 11.336341 31 C 11.804699 11.180054 5.699207 13.112181 12.543595 32 H 2.737067 3.848252 4.306414 3.965325 4.814162 33 H 4.134940 4.488025 3.615744 5.466168 5.743748 34 H 2.891696 4.127453 4.771055 4.169371 5.121765 35 H 4.557344 3.838204 4.084242 5.576596 4.990200 36 H 3.362627 2.994982 5.340598 4.143307 3.838147 37 H 4.538615 4.624578 4.295111 5.499223 5.569500 38 H 4.017312 2.902304 4.920628 5.072545 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410365 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659537 4.779507 7.089190 4.344952 5.339362 43 H 7.570610 8.327173 2.219003 8.912166 9.579551 44 H 5.755359 4.870741 7.951396 6.316566 5.500898 45 H 9.244935 9.539857 2.743337 10.612676 10.879383 46 H 7.344957 6.609503 2.665950 8.600257 7.968668 47 H 11.248120 11.171493 4.654609 12.614358 12.548300 48 H 9.768604 8.819938 4.627223 10.996834 10.146701 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034205 8.842611 0.000000 24 C 7.809779 2.537811 9.794826 0.000000 25 C 2.087964 7.656287 5.589219 7.938363 0.000000 26 C 8.860950 3.027165 11.096147 1.402481 9.063270 27 C 7.964256 3.773352 9.752133 1.402074 7.737800 28 C 9.897144 4.409801 12.199399 2.423938 9.886064 29 C 9.100175 4.955240 10.985597 2.424430 8.681810 30 C 10.010145 5.216335 12.154662 2.801100 9.716600 31 C 11.236153 6.621422 13.424530 4.229822 10.792530 32 H 4.930142 4.212457 4.835371 5.685515 6.023396 33 H 3.204906 3.814900 6.126655 4.638957 3.869540 34 H 2.645420 4.587723 5.111642 6.034185 4.133730 35 H 6.388389 4.860812 5.730781 4.884352 6.510183 36 H 6.128436 5.779454 4.318535 6.387744 6.558242 37 H 6.990518 4.636662 5.932659 5.352257 7.578214 38 H 3.678115 5.655555 5.122436 5.609576 3.143102 39 H 4.679325 7.269669 3.373134 7.411563 4.271887 40 H 4.997360 8.505794 2.161842 9.976025 6.280264 41 H 5.756650 9.426393 2.144062 9.831603 5.516543 42 H 1.081222 6.931539 5.128244 8.198147 3.147717 43 H 7.601012 1.080640 9.813832 2.947280 8.460982 44 H 3.133524 8.476911 6.176833 8.503706 1.081383 45 H 9.019506 2.730975 11.340577 2.164020 9.448712 46 H 7.351834 4.035938 8.845538 2.145650 7.018490 47 H 10.754758 5.070998 13.190496 3.407457 10.803960 48 H 9.422031 5.897059 11.138261 3.408126 8.776363 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136426 8.072412 7.514958 8.387776 33 H 5.721131 4.944227 6.821096 6.181795 7.024331 34 H 7.062254 6.492072 8.281282 7.799374 8.611945 35 H 6.220046 4.672087 7.159063 5.857730 7.008477 36 H 7.680661 6.352810 8.737942 7.591612 8.703928 37 H 6.509325 5.543281 7.605436 6.793164 7.733985 38 H 6.934314 5.261424 7.787765 6.336999 7.532059 39 H 8.798638 7.011791 9.683940 8.086958 9.371950 40 H 11.143494 10.233293 12.379582 11.563780 12.577499 41 H 11.211141 9.483314 12.144319 10.562412 11.853846 42 H 9.180949 8.514010 10.297793 9.706077 10.541643 43 H 2.920383 4.319172 4.255578 5.319339 5.297541 44 H 9.627763 8.153004 10.338834 8.975420 10.043405 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341337 3.261743 0.000000 34 H 9.973382 2.603377 1.780094 0.000000 35 H 8.249916 3.058834 4.249793 4.735873 0.000000 36 H 9.982301 2.499365 4.712259 4.526215 1.776515 37 H 9.042491 2.476771 4.853560 4.871832 1.774490 38 H 8.699077 4.031753 2.587879 3.459652 3.476231 39 H 10.520375 4.305861 4.524069 4.585745 3.527387 40 H 13.934704 4.492635 6.144181 4.649093 6.449375 41 H 12.998070 5.792901 6.597533 6.122849 5.550074 42 H 11.814078 4.889318 3.590349 2.545345 6.820983 43 H 6.631976 5.145994 4.654049 5.368059 5.917952 44 H 11.022305 6.955344 4.763075 5.185874 7.106255 45 H 4.580463 6.837746 5.915679 7.074700 6.688162 46 H 4.597401 5.567249 4.465523 5.991562 3.809913 47 H 2.673269 8.950978 7.705390 9.117823 8.180204 48 H 2.674341 8.044098 6.679018 8.328912 6.072656 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977422 4.811925 0.000000 39 H 3.143797 4.689567 2.417420 0.000000 40 H 4.950460 6.148079 6.050198 4.949954 0.000000 41 H 4.505077 6.273574 4.772282 2.500857 4.298288 42 H 6.392280 7.163623 4.507816 5.346320 4.632103 43 H 6.816168 5.599044 6.648977 8.330257 9.345328 44 H 7.241570 8.324757 3.667311 4.655985 7.096517 45 H 7.994209 6.725746 7.455398 9.302783 11.180637 46 H 5.517951 4.926125 4.358855 5.995208 9.476986 47 H 9.725458 8.521593 8.815289 10.740894 13.282382 48 H 7.835145 7.203272 6.429962 8.063329 11.906448 41 42 43 44 45 41 H 0.000000 42 H 6.217322 0.000000 43 H 10.471575 7.594981 0.000000 44 H 5.780930 4.164694 9.283706 0.000000 45 H 11.649243 9.216768 2.258558 10.095812 0.000000 46 H 8.464612 7.965555 4.788848 7.408707 4.295500 47 H 13.195287 11.108142 4.705747 11.263769 2.454263 48 H 10.506719 10.117362 6.341168 8.951008 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758246 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318254016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1327 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2959. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3373 3020. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000468 -0.000002323 -0.000001565 2 9 0.000000374 -0.000001778 -0.000000141 3 9 -0.000000148 0.000000984 0.000000269 4 8 -0.000000223 0.000001059 0.000000448 5 7 -0.000000225 -0.000000523 0.000002270 6 7 0.000000183 -0.000000121 -0.000001158 7 7 -0.000000183 0.000000250 0.000003004 8 7 -0.000000274 -0.000000741 0.000004316 9 7 -0.000000321 0.000001844 -0.000000473 10 6 0.000000009 0.000000070 0.000000186 11 6 0.000000042 -0.000000290 -0.000001237 12 6 0.000000129 -0.000000888 0.000001079 13 6 -0.000000024 0.000000286 0.000000080 14 6 -0.000000029 0.000000764 -0.000002106 15 6 0.000000272 -0.000000795 -0.000001199 16 6 -0.000000087 -0.000000604 -0.000000303 17 6 -0.000000322 0.000001429 0.000000461 18 6 0.000000006 -0.000000927 -0.000001358 19 6 0.000000094 -0.000000398 -0.000000070 20 6 -0.000000413 0.000001655 0.000000559 21 6 0.000000374 -0.000001785 0.000003069 22 6 0.000000464 -0.000002052 -0.000001400 23 6 -0.000000034 0.000000790 0.000000195 24 6 0.000000144 -0.000000280 -0.000001069 25 6 0.000000067 0.000000085 0.000003543 26 6 0.000000330 -0.000000931 -0.000001247 27 6 -0.000000128 0.000000942 -0.000000824 28 6 0.000000147 -0.000000339 -0.000001233 29 6 -0.000000122 0.000001454 -0.000000498 30 6 -0.000000104 0.000000830 -0.000000800 31 6 -0.000000366 0.000001356 -0.000000563 32 1 0.000000261 -0.000001009 -0.000001478 33 1 0.000000127 -0.000001110 0.000001087 34 1 0.000000328 -0.000001870 0.000000716 35 1 -0.000000197 0.000001517 -0.000001792 36 1 -0.000000103 0.000001159 -0.000002037 37 1 0.000000034 0.000000527 -0.000002998 38 1 -0.000000267 0.000001131 0.000001374 39 1 -0.000000414 0.000002152 0.000000616 40 1 0.000000224 -0.000001131 -0.000000245 41 1 -0.000000494 0.000002595 0.000000666 42 1 0.000000283 -0.000002169 0.000002616 43 1 0.000000594 -0.000002788 -0.000001638 44 1 -0.000000401 0.000000952 0.000004568 45 1 0.000000399 -0.000001859 -0.000001609 46 1 -0.000000232 0.000001378 -0.000000524 47 1 0.000000202 -0.000000874 -0.000001322 48 1 -0.000000444 0.000002375 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004568 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000053 Search for a local minimum. Step number 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= 1.46D-11 DEPred=-2.28D-11 R=-6.38D-01 Trust test=-6.38D-01 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.95291061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54395 0.45605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 -0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 0.00000 2.49965 R14 2.55552 0.00000 -0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 -0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 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0.00056 D114 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.825673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709250 2.571363 2 9 0 -3.564336 -1.101401 1.742712 3 9 0 -7.000648 -1.092420 -1.427764 4 8 0 -0.861640 0.273356 -1.259773 5 7 0 -2.120114 2.033934 0.719891 6 7 0 1.546560 -1.026230 0.237129 7 7 0 -1.816573 2.732728 -0.393757 8 7 0 -3.499053 3.732968 0.722397 9 7 0 8.638089 0.955642 -1.671418 10 6 0 -1.551100 -0.214854 -0.139019 11 6 0 -0.886719 -1.567957 0.262905 12 6 0 -1.421564 0.801590 1.018310 13 6 0 -3.028169 -0.455067 -0.473509 14 6 0 -0.802794 -2.519032 -0.932077 15 6 0 0.476097 -1.389247 0.874506 16 6 0 -3.962144 -0.883094 0.470030 17 6 0 -3.505821 -0.255400 -1.770192 18 6 0 2.646863 -0.972223 1.061824 19 6 0 -5.298106 -1.104237 0.181625 20 6 0 -4.838127 -0.464436 -2.111037 21 6 0 -3.125369 2.640804 1.368326 22 6 0 2.399014 -1.310547 2.369015 23 6 0 -5.713726 -0.885735 -1.123084 24 6 0 3.941213 -0.567679 0.495448 25 6 0 -2.673287 3.739750 -0.348513 26 6 0 5.121313 -0.598841 1.252644 27 6 0 4.005432 -0.137090 -0.837325 28 6 0 6.329454 -0.207830 0.701085 29 6 0 5.208917 0.255561 -1.400090 30 6 0 6.380275 0.223307 -0.632152 31 6 0 7.625046 0.627014 -1.205574 32 1 0 -1.531934 -2.012258 1.027356 33 1 0 -0.362469 1.029550 1.164193 34 1 0 -1.834815 0.404874 1.945673 35 1 0 -0.143709 -2.105423 -1.696725 36 1 0 -1.792602 -2.678728 -1.367366 37 1 0 -0.405871 -3.486439 -0.613730 38 1 0 -1.052410 1.228952 -1.322037 39 1 0 -2.797162 0.066065 -2.525139 40 1 0 -5.986649 -1.434929 0.949947 41 1 0 -5.197074 -0.306488 -3.121719 42 1 0 -3.540256 2.262325 2.292264 43 1 0 3.081812 -1.342818 3.205992 44 1 0 -2.693225 4.502190 -1.115114 45 1 0 5.103079 -0.937874 2.283186 46 1 0 3.093042 -0.114549 -1.422649 47 1 0 7.237075 -0.236542 1.294450 48 1 0 5.248668 0.588821 -2.431734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603961 4.267252 6.291343 0.000000 5 N 5.065613 3.600314 6.181110 2.932995 0.000000 6 N 2.560129 5.328573 8.708101 3.119146 4.800225 7 N 5.924158 4.724375 6.524996 2.776759 1.349319 8 N 7.146078 4.941298 6.337881 4.780571 2.188195 9 N 9.347201 12.836935 15.774157 9.533091 11.073392 10 C 3.855026 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663264 2.955944 6.379399 2.404623 1.447652 13 C 5.009697 2.369991 4.134902 2.417160 2.905838 14 C 3.915621 4.097595 6.379210 2.812166 5.019345 15 C 1.747908 4.142673 7.828811 3.018102 4.299115 16 C 5.222580 1.351158 3.588586 3.733996 3.458982 17 C 6.249026 3.613811 3.609941 2.744413 3.655371 18 C 2.535927 6.249743 9.964285 4.387582 5.646058 19 C 6.528529 2.333015 2.342845 4.863911 4.498609 20 C 7.393880 4.108485 2.353237 4.132969 4.652268 21 C 5.946972 3.786417 6.064064 4.199545 1.341379 22 C 1.711330 5.999795 10.139860 5.129203 5.858983 23 C 7.487970 3.588757 1.338551 4.990482 4.983479 24 C 3.976784 7.627174 11.121979 5.182233 6.599882 25 C 7.065160 5.348264 6.575767 4.016011 2.087414 26 C 4.701655 8.713968 12.424579 6.547419 7.723574 27 C 4.970655 8.055301 11.063231 4.902583 6.682857 28 C 6.075740 9.988521 13.527976 7.469160 8.741915 29 C 6.288126 9.417459 12.283782 6.072205 7.834005 30 C 6.762372 10.309710 13.468973 7.269233 8.795624 31 C 8.187136 11.699661 14.728094 8.494224 10.032696 32 H 2.769454 2.339242 6.064697 3.302164 4.100263 33 H 3.272973 3.889420 7.435484 2.587781 2.072560 34 H 3.395205 2.302455 6.348842 3.352500 2.058586 35 H 4.378026 4.953632 6.936579 2.522884 5.184639 36 H 4.785779 3.911469 5.444609 3.097268 5.164599 37 H 3.825261 4.606205 7.062936 3.842026 5.932259 38 H 5.199030 4.597064 6.386038 0.976439 2.440790 39 H 6.456627 4.490666 4.496179 2.321716 3.855012 40 H 6.931662 2.570470 2.607492 5.836679 5.199618 41 H 8.349396 5.192342 2.596162 4.753846 5.450066 42 H 5.850892 3.408407 6.088287 4.873187 2.131038 43 H 2.446997 6.809607 11.099117 6.172997 6.681555 44 H 8.000506 6.350294 7.067624 4.610712 3.128576 45 H 4.433104 8.685789 12.660776 7.042550 7.965554 46 H 4.898830 7.437343 10.140949 3.976997 6.031870 47 H 6.776344 10.845248 14.520873 8.507246 9.645837 48 H 7.111681 9.897064 12.404849 6.229676 8.143711 6 7 8 9 10 6 N 0.000000 7 N 5.083153 0.000000 8 N 6.952960 2.253224 0.000000 9 N 7.606586 10.681311 12.678884 0.000000 10 C 3.224176 2.970456 4.485740 10.370047 0.000000 11 C 2.492986 4.448789 5.927498 10.041520 1.560074 12 C 3.572244 2.424718 3.605066 10.414173 1.545752 13 C 4.664695 3.411211 4.380818 11.812141 1.533402 14 C 3.019100 5.375734 7.006754 10.087134 2.549144 15 C 1.297660 4.884210 6.485526 8.865571 2.552638 16 C 5.515483 4.292293 4.646093 12.912499 2.575000 17 C 5.490908 3.698248 4.703203 12.204546 2.546233 18 C 1.376119 5.980605 7.747665 6.861638 4.431537 19 C 6.845336 5.212911 5.189179 14.208955 3.864437 20 C 6.825959 4.722362 5.238289 13.557960 3.841314 21 C 6.045963 2.196891 1.322757 12.266163 3.592381 22 C 2.313537 6.461591 7.933196 7.770893 4.805640 23 C 7.387941 5.367773 5.444538 14.479846 4.329656 24 C 2.451807 6.695929 8.596780 5.392259 5.540084 25 C 6.392546 1.322913 1.352326 11.723845 4.116076 26 C 3.740694 7.870467 9.662114 4.830556 6.826805 27 C 2.826848 6.506024 8.586465 4.832317 5.600778 28 C 4.874537 8.729451 10.589141 3.508878 7.925210 29 C 4.211453 7.517086 9.613847 3.510406 6.892707 30 C 5.067721 8.575683 10.571360 2.591161 7.958760 31 C 6.462399 9.707587 11.709381 1.162439 9.276202 32 H 3.327737 4.961398 6.080311 10.932575 2.142769 33 H 2.954669 2.728083 4.164350 9.436959 2.158644 34 H 4.049800 3.300329 3.916926 11.093621 2.193285 35 H 2.785939 5.282415 7.155229 9.300040 2.825145 36 H 4.056496 5.498395 6.956216 11.049906 2.763663 37 H 3.254010 6.380949 7.966985 10.131338 3.498595 38 H 3.777762 1.925355 4.054117 9.700647 1.932045 39 H 5.262238 3.551821 4.948264 11.501528 2.706502 40 H 7.577888 6.046854 5.739955 15.048899 4.727424 41 H 7.568123 5.301547 5.829040 13.968109 4.711478 42 H 6.396395 3.225999 2.151504 12.873627 4.000537 43 H 3.357286 7.318636 8.674078 7.742368 5.824540 44 H 7.097025 2.102349 2.148838 11.886385 4.950527 45 H 4.104020 8.277736 9.912088 5.632104 7.118140 46 H 2.444920 5.768009 7.928450 5.652853 4.819317 47 H 5.841532 9.676525 11.460746 3.490060 8.904342 48 H 4.841159 7.659459 9.816151 3.492967 7.220752 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901994 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394913 3.824093 4.485285 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438514 5.901753 4.274154 2.218382 19 C 4.436438 4.399977 2.450151 4.842500 5.822606 20 C 4.739935 4.802972 2.440806 4.679233 6.165202 21 C 4.893586 2.531436 3.603640 6.108201 5.427314 22 C 3.911266 4.569721 6.185961 4.754915 2.436670 23 C 5.068174 5.084809 2.796361 5.178938 6.523634 24 C 4.935946 5.559466 7.037318 5.324585 3.581297 25 C 5.633596 3.473873 4.211657 6.558326 6.141743 26 C 6.165648 6.695175 8.331527 6.599635 4.727130 27 C 5.214501 5.811780 7.050178 5.366718 4.117580 28 C 7.356297 7.822906 9.434295 7.673190 5.973911 29 C 6.576287 7.078848 8.319443 6.637626 5.502615 30 C 7.537835 7.995444 9.434203 7.694599 6.303147 31 C 8.912041 9.317580 10.733024 9.000050 7.713592 32 H 1.094573 2.816026 2.629859 2.151242 2.108007 33 H 2.798964 1.093128 3.462963 4.144957 2.576372 34 H 2.760916 1.090029 2.831261 4.230335 3.115540 35 H 2.163581 4.177925 3.541192 1.090941 2.740127 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718626 38 H 3.219036 2.407517 2.731216 3.776474 3.743808 39 H 3.754066 3.871601 2.129349 3.632915 4.938597 40 H 5.147719 5.083964 3.426217 5.620467 6.463348 41 H 5.623713 5.711581 3.426257 5.385125 7.023322 42 H 5.082383 2.871508 3.911004 6.383686 5.610268 43 H 4.945875 5.446543 7.187398 5.796314 3.496817 44 H 6.481442 4.456799 5.009815 7.273568 6.979414 45 H 6.352654 6.869979 8.599399 6.907772 4.857682 46 H 4.559823 5.213373 6.203712 4.604318 3.708123 47 H 8.296552 8.725022 10.418669 8.649086 6.871383 48 H 7.039584 7.512660 8.569152 6.966198 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636048 6.810996 0.000000 19 C 1.384513 2.782517 7.994668 0.000000 20 C 2.757631 1.391010 8.145549 2.424299 0.000000 21 C 3.731620 4.287544 6.816639 4.489363 4.968101 22 C 6.652307 7.287897 1.372822 8.004555 8.553536 23 C 2.367711 2.385564 8.641802 1.386632 1.385719 24 C 7.909689 7.790312 1.469619 9.260205 9.158669 25 C 4.868455 4.321516 7.245394 5.534884 5.046603 26 C 9.121539 9.147838 2.509727 10.486506 10.512985 27 C 8.108512 7.569885 2.479904 9.409009 8.940807 28 C 10.316316 10.141110 3.778348 11.673627 11.519060 29 C 9.428799 8.737547 3.759335 10.712069 10.097868 30 C 10.459664 9.962891 4.270505 11.781731 11.336341 31 C 11.804705 11.180056 5.699207 13.112186 12.543596 32 H 2.737068 3.848254 4.306414 3.965327 4.814164 33 H 4.134940 4.488025 3.615751 5.466169 5.743747 34 H 2.891697 4.127454 4.771061 4.169372 5.121765 35 H 4.557341 3.838201 4.084241 5.576592 4.990195 36 H 3.362624 2.994981 5.340597 4.143303 3.838145 37 H 4.538614 4.624577 4.295108 5.499222 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865870 8.646626 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659534 4.779505 7.089197 4.344948 5.339359 43 H 7.570611 8.327172 2.219003 8.912168 9.579550 44 H 5.755356 4.870739 7.951402 6.316563 5.500895 45 H 9.244934 9.539853 2.743338 10.612676 10.879380 46 H 7.344968 6.609510 2.665950 8.600264 7.968672 47 H 11.248120 11.171491 4.654610 12.614359 12.548298 48 H 9.768614 8.819945 4.627223 10.996842 10.146705 21 22 23 24 25 21 C 0.000000 22 C 6.865374 0.000000 23 C 5.034202 8.842611 0.000000 24 C 7.809792 2.537812 9.794828 0.000000 25 C 2.087964 7.656285 5.589216 7.938376 0.000000 26 C 8.860951 3.027164 11.096146 1.402481 9.063270 27 C 7.964290 3.773353 9.752136 1.402074 7.737836 28 C 9.897152 4.409801 12.199399 2.423938 9.886070 29 C 9.100211 4.955241 10.985601 2.424430 8.681850 30 C 10.010168 5.216335 12.154664 2.801101 9.716625 31 C 11.236179 6.621423 13.424532 4.229822 10.792559 32 H 4.930140 4.212458 4.835373 5.685514 6.023396 33 H 3.204906 3.814898 6.126655 4.638969 3.869540 34 H 2.645420 4.587722 5.111643 6.034195 4.133730 35 H 6.388388 4.860814 5.730776 4.884349 6.510183 36 H 6.128434 5.779455 4.318532 6.387741 6.558241 37 H 6.990517 4.636664 5.932658 5.352250 7.578214 38 H 3.678116 5.655550 5.122436 5.609581 3.143103 39 H 4.679323 7.269666 3.373134 7.411562 4.271885 40 H 4.997356 8.505796 2.161842 9.976028 6.280261 41 H 5.756648 9.426391 2.144062 9.831602 5.516540 42 H 1.081221 6.931539 5.128241 8.198161 3.147717 43 H 7.601010 1.080640 9.813832 2.947280 8.460978 44 H 3.133524 8.476908 6.176830 8.503719 1.081383 45 H 9.019493 2.730974 11.340576 2.164021 9.448696 46 H 7.351880 4.035939 8.845543 2.145650 7.018542 47 H 10.754758 5.070997 13.190495 3.407457 10.803957 48 H 9.422079 5.897060 11.138265 3.408126 8.776418 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805454 6.136425 8.072413 7.514957 8.387775 33 H 5.721132 4.944257 6.821101 6.181824 7.024349 34 H 7.062256 6.492094 8.281287 7.799397 8.611960 35 H 6.220050 4.672074 7.159064 5.857717 7.008471 36 H 7.680664 6.352799 8.737942 7.591600 8.703922 37 H 6.509327 5.543260 7.605435 6.793142 7.733973 38 H 6.934311 5.261443 7.787765 6.337019 7.532070 39 H 8.798635 7.011795 9.683938 8.086961 9.371951 40 H 11.143496 10.233299 12.379585 11.563786 12.577504 41 H 11.211139 9.483315 12.144316 10.562412 11.853845 42 H 9.180951 8.514042 10.297801 9.706112 10.541667 43 H 2.920383 4.319173 4.255578 5.319341 5.297542 44 H 9.627762 8.153042 10.338840 8.975462 10.043430 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341356 3.261743 0.000000 34 H 9.973399 2.603376 1.780094 0.000000 35 H 8.249909 3.058834 4.249795 4.735873 0.000000 36 H 9.982294 2.499365 4.712260 4.526214 1.776515 37 H 9.042478 2.476771 4.853561 4.871832 1.774489 38 H 8.699088 4.031753 2.587879 3.459652 3.476231 39 H 10.520376 4.305862 4.524068 4.585746 3.527384 40 H 13.934709 4.492637 6.144181 4.649094 6.449371 41 H 12.998069 5.792903 6.597533 6.122850 5.550070 42 H 11.814105 4.889315 3.590349 2.545344 6.820981 43 H 6.631977 5.145994 4.654046 5.368058 5.917954 44 H 11.022336 6.955344 4.763075 5.185874 7.106255 45 H 4.580462 6.837748 5.915667 7.074691 6.688172 46 H 4.597401 5.567246 4.465565 5.991592 3.809889 47 H 2.673270 8.950979 7.705390 9.117823 8.180209 48 H 2.674341 8.044096 6.679056 8.328941 6.072637 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977424 4.811925 0.000000 39 H 3.143798 4.689567 2.417419 0.000000 40 H 4.950455 6.148078 6.050198 4.949954 0.000000 41 H 4.505076 6.273573 4.772281 2.500857 4.298288 42 H 6.392276 7.163621 4.507816 5.346318 4.632100 43 H 6.816169 5.599047 6.648972 8.330254 9.345331 44 H 7.241570 8.324757 3.667312 4.655983 7.096514 45 H 7.994217 6.725759 7.455388 9.302778 11.180638 46 H 5.517933 4.926093 4.358887 5.995215 9.476994 47 H 9.725462 8.521597 8.815284 10.740891 13.282383 48 H 7.835128 7.203242 6.429990 8.063335 11.906455 41 42 43 44 45 41 H 0.000000 42 H 6.217319 0.000000 43 H 10.471574 7.594981 0.000000 44 H 5.780926 4.164694 9.283702 0.000000 45 H 11.649240 9.216756 2.258555 10.095795 0.000000 46 H 8.464615 7.965598 4.788850 7.408761 4.295500 47 H 13.195283 11.108142 4.705746 11.263766 2.454263 48 H 10.506720 10.117408 6.341170 8.951067 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758248 0.0625999 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7315610463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1636 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000448 -0.000002295 -0.000001721 2 9 0.000000317 -0.000001733 -0.000000394 3 9 -0.000000194 0.000000981 0.000000264 4 8 -0.000000214 0.000001062 0.000000424 5 7 0.000000054 -0.000000934 0.000002323 6 7 0.000000154 -0.000000080 -0.000001131 7 7 -0.000000105 0.000000331 0.000002759 8 7 0.000000045 -0.000000773 0.000004002 9 7 -0.000000240 0.000001887 -0.000000507 10 6 0.000000050 0.000000037 0.000000133 11 6 0.000000093 -0.000000242 -0.000001129 12 6 0.000000173 -0.000001013 0.000001050 13 6 -0.000000104 0.000000308 0.000000079 14 6 -0.000000021 0.000000745 -0.000002102 15 6 0.000000116 -0.000000887 -0.000001133 16 6 0.000000083 -0.000000645 0.000000056 17 6 -0.000000250 0.000001440 0.000000456 18 6 0.000000176 -0.000000929 -0.000001287 19 6 0.000000196 -0.000000405 0.000000100 20 6 -0.000000334 0.000001696 0.000000443 21 6 0.000000082 -0.000001277 0.000002949 22 6 0.000000509 -0.000002044 -0.000001442 23 6 -0.000000233 0.000000771 0.000000073 24 6 0.000000150 -0.000000272 -0.000001095 25 6 -0.000000390 0.000000201 0.000004009 26 6 0.000000230 -0.000000965 -0.000001292 27 6 -0.000000154 0.000000927 -0.000000709 28 6 0.000000139 -0.000000408 -0.000001089 29 6 -0.000000274 0.000001476 -0.000000553 30 6 -0.000000077 0.000000844 -0.000000804 31 6 -0.000000340 0.000001351 -0.000000575 32 1 0.000000256 -0.000000981 -0.000001504 33 1 0.000000146 -0.000001078 0.000001089 34 1 0.000000297 -0.000001878 0.000000724 35 1 -0.000000195 0.000001520 -0.000001799 36 1 -0.000000107 0.000001157 -0.000002045 37 1 0.000000028 0.000000528 -0.000002997 38 1 -0.000000283 0.000001117 0.000001412 39 1 -0.000000410 0.000002144 0.000000617 40 1 0.000000183 -0.000001135 -0.000000237 41 1 -0.000000514 0.000002588 0.000000652 42 1 0.000000272 -0.000002254 0.000002729 43 1 0.000000592 -0.000002784 -0.000001653 44 1 -0.000000349 0.000000848 0.000004606 45 1 0.000000415 -0.000001885 -0.000001640 46 1 -0.000000221 0.000001410 -0.000000521 47 1 0.000000234 -0.000000894 -0.000001340 48 1 -0.000000430 0.000002421 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004606 RMS 0.000001254 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 0.000000030 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -2.68D-11 DEPred=-9.83D-12 R= 2.73D+00 Trust test= 2.73D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.84250573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49920 0.50080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 0.00000 -0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 -0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 -0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 -0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 0.00000 -0.00000 0.00000 0.00000 1.90768 A14 1.92523 0.00000 -0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 0.00000 1.96870 A17 1.85559 0.00000 -0.00000 0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 -0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 0.00000 -0.00000 0.00000 0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94539 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 -0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 -0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 -0.00000 0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 -0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 -0.00000 0.00000 0.00000 1.89180 A36 1.98246 -0.00000 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0.00000 0.00000 0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 -0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A77 2.09202 0.00000 -0.00000 0.00000 0.00000 2.09202 A78 2.09107 -0.00000 -0.00000 0.00000 -0.00000 2.09107 A79 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 0.00000 -0.00000 0.00000 0.00000 2.09171 A81 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 -0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 -0.00000 0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 -0.00000 0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13334 0.00000 -0.00000 -0.00000 -0.00000 3.13334 D5 -2.80376 0.00000 0.00000 -0.00000 0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 -0.00000 0.00000 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0.00000 1.06379 D62 -1.02620 0.00000 0.00000 0.00000 0.00000 -1.02620 D63 1.92717 0.00000 0.00000 -0.00000 0.00000 1.92717 D64 -1.24113 0.00000 0.00000 -0.00000 0.00000 -1.24113 D65 -2.17872 0.00000 0.00000 -0.00000 0.00000 -2.17872 D66 0.93617 0.00000 0.00000 -0.00000 0.00000 0.93617 D67 -0.11113 0.00000 0.00000 -0.00000 0.00000 -0.11113 D68 3.00376 0.00000 0.00000 -0.00000 0.00000 3.00376 D69 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D70 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D71 3.13621 -0.00000 -0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 -0.00000 0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 -0.00000 0.00000 0.00000 3.14038 D74 0.00735 0.00000 -0.00000 0.00000 0.00000 0.00735 D75 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 0.00000 0.00000 -0.00000 0.00000 -3.13881 D78 0.00290 -0.00000 0.00000 -0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 -0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 -0.00000 -0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D85 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D86 -3.13559 0.00000 0.00000 0.00000 0.00000 -3.13559 D87 3.13902 -0.00000 -0.00000 0.00000 -0.00000 3.13902 D88 0.00168 -0.00000 0.00000 -0.00000 0.00000 0.00168 D89 -3.04741 0.00000 0.00001 0.00000 0.00001 -3.04740 D90 0.09476 0.00000 0.00001 0.00000 0.00001 0.09477 D91 0.09867 0.00000 0.00001 0.00000 0.00001 0.09868 D92 -3.04234 0.00000 0.00001 0.00000 0.00001 -3.04233 D93 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 -0.00000 -0.00000 0.00000 0.00000 0.00158 D95 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 -0.00000 0.00000 0.00000 3.14079 D98 -0.00241 -0.00000 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-0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.792729D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709254 2.571363 2 9 0 -3.564336 -1.101398 1.742714 3 9 0 -7.000650 -1.092420 -1.427761 4 8 0 -0.861640 0.273352 -1.259776 5 7 0 -2.120111 2.033934 0.719886 6 7 0 1.546559 -1.026230 0.237130 7 7 0 -1.816570 2.732726 -0.393763 8 7 0 -3.499046 3.732972 0.722392 9 7 0 8.638086 0.955652 -1.671415 10 6 0 -1.551099 -0.214856 -0.139020 11 6 0 -0.886720 -1.567959 0.262907 12 6 0 -1.421563 0.801590 1.018307 13 6 0 -3.028170 -0.455068 -0.473509 14 6 0 -0.802796 -2.519036 -0.932074 15 6 0 0.476096 -1.389249 0.874507 16 6 0 -3.962145 -0.883093 0.470032 17 6 0 -3.505822 -0.255403 -1.770191 18 6 0 2.646862 -0.972224 1.061825 19 6 0 -5.298107 -1.104235 0.181628 20 6 0 -4.838128 -0.464439 -2.111036 21 6 0 -3.125364 2.640808 1.368321 22 6 0 2.399014 -1.310550 2.369016 23 6 0 -5.713727 -0.885734 -1.123082 24 6 0 3.941211 -0.567678 0.495448 25 6 0 -2.673281 3.739750 -0.348520 26 6 0 5.121314 -0.598852 1.252641 27 6 0 4.005428 -0.137077 -0.837320 28 6 0 6.329455 -0.207838 0.701082 29 6 0 5.208913 0.255577 -1.400085 30 6 0 6.380272 0.223312 -0.632150 31 6 0 7.625043 0.627021 -1.205572 32 1 0 -1.531935 -2.012258 1.027358 33 1 0 -0.362467 1.029549 1.164189 34 1 0 -1.834814 0.404875 1.945671 35 1 0 -0.143710 -2.105429 -1.696722 36 1 0 -1.792604 -2.678731 -1.367363 37 1 0 -0.405875 -3.486443 -0.613725 38 1 0 -1.052410 1.228947 -1.322040 39 1 0 -2.797162 0.066060 -2.525140 40 1 0 -5.986650 -1.434925 0.949951 41 1 0 -5.197075 -0.306492 -3.121719 42 1 0 -3.540250 2.262331 2.292261 43 1 0 3.081812 -1.342820 3.205992 44 1 0 -2.693219 4.502189 -1.115121 45 1 0 5.103081 -0.937896 2.283179 46 1 0 3.093037 -0.114527 -1.422642 47 1 0 7.237077 -0.236559 1.294445 48 1 0 5.248661 0.588848 -2.431725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603963 4.267252 6.291342 0.000000 5 N 5.065615 3.600315 6.181111 2.932995 0.000000 6 N 2.560129 5.328572 8.708101 3.119145 4.800222 7 N 5.924161 4.724375 6.524996 2.776759 1.349319 8 N 7.146081 4.941300 6.337885 4.780572 2.188195 9 N 9.347201 12.836932 15.774157 9.533088 11.073383 10 C 3.855027 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361182 2.389480 3.834542 12 C 3.663267 2.955944 6.379399 2.404623 1.447652 13 C 5.009698 2.369991 4.134902 2.417160 2.905838 14 C 3.915619 4.097596 6.379211 2.812166 5.019345 15 C 1.747908 4.142673 7.828811 3.018102 4.299114 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249027 3.613811 3.609941 2.744413 3.655372 18 C 2.535927 6.249742 9.964284 4.387582 5.646055 19 C 6.528530 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652268 21 C 5.946975 3.786419 6.064067 4.199546 1.341379 22 C 1.711330 5.999795 10.139860 5.129204 5.858984 23 C 7.487971 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627173 11.121979 5.182232 6.599878 25 C 7.065163 5.348265 6.575769 4.016011 2.087414 26 C 4.701655 8.713968 12.424579 6.547420 7.723576 27 C 4.970654 8.055297 11.063229 4.902578 6.682844 28 C 6.075740 9.988521 13.527977 7.469160 8.741914 29 C 6.288126 9.417455 12.283781 6.072200 7.833992 30 C 6.762372 10.309708 13.468973 7.269231 8.795617 31 C 8.187135 11.699659 14.728093 8.494222 10.032687 32 H 2.769454 2.339242 6.064697 3.302164 4.100263 33 H 3.272976 3.889420 7.435484 2.587782 2.072560 34 H 3.395208 2.302454 6.348842 3.352500 2.058586 35 H 4.378024 4.953633 6.936581 2.522884 5.184639 36 H 4.785778 3.911470 5.444610 3.097267 5.164599 37 H 3.825258 4.606205 7.062936 3.842026 5.932259 38 H 5.199033 4.597064 6.386038 0.976439 2.440790 39 H 6.456628 4.490666 4.496179 2.321715 3.855012 40 H 6.931663 2.570471 2.607492 5.836679 5.199619 41 H 8.349397 5.192342 2.596162 4.753846 5.450067 42 H 5.850894 3.408409 6.088290 4.873187 2.131038 43 H 2.446997 6.809608 11.099117 6.172998 6.681556 44 H 8.000509 6.350295 7.067626 4.610712 3.128576 45 H 4.433104 8.685791 12.660776 7.042553 7.965562 46 H 4.898830 7.437338 10.140947 3.976989 6.031850 47 H 6.776344 10.845249 14.520873 8.507248 9.645840 48 H 7.111681 9.897060 12.404847 6.229670 8.143693 6 7 8 9 10 6 N 0.000000 7 N 5.083150 0.000000 8 N 6.952957 2.253224 0.000000 9 N 7.606586 10.681302 12.678872 0.000000 10 C 3.224175 2.970456 4.485741 10.370044 0.000000 11 C 2.492986 4.448789 5.927498 10.041521 1.560074 12 C 3.572242 2.424718 3.605066 10.414167 1.545752 13 C 4.664694 3.411212 4.380820 11.812139 1.533402 14 C 3.019101 5.375734 7.006755 10.087137 2.549144 15 C 1.297660 4.884210 6.485526 8.865571 2.552638 16 C 5.515482 4.292293 4.646095 12.912497 2.575000 17 C 5.490908 3.698249 4.703206 12.204545 2.546233 18 C 1.376119 5.980603 7.747662 6.861637 4.431536 19 C 6.845335 5.212911 5.189182 14.208954 3.864437 20 C 6.825959 4.722362 5.238292 13.557959 3.841314 21 C 6.045959 2.196891 1.322757 12.266152 3.592382 22 C 2.313537 6.461592 7.933196 7.770892 4.805641 23 C 7.387941 5.367774 5.444541 14.479845 4.329656 24 C 2.451807 6.695925 8.596774 5.392259 5.540082 25 C 6.392543 1.322913 1.352326 11.723834 4.116077 26 C 3.740693 7.870469 9.662115 4.830555 6.826805 27 C 2.826849 6.506010 8.586449 4.832317 5.600774 28 C 4.874537 8.729451 10.589139 3.508878 7.925210 29 C 4.211454 7.517071 9.613830 3.510406 6.892703 30 C 5.067721 8.575676 10.571350 2.591160 7.958758 31 C 6.462399 9.707578 11.709369 1.162439 9.276199 32 H 3.327737 4.961398 6.080312 10.932575 2.142769 33 H 2.954665 2.728084 4.164349 9.436952 2.158644 34 H 4.049797 3.300329 3.916926 11.093615 2.193285 35 H 2.785940 5.282415 7.155230 9.300042 2.825146 36 H 4.056496 5.498395 6.956217 11.049908 2.763663 37 H 3.254013 6.380949 7.966986 10.131344 3.498595 38 H 3.777761 1.925355 4.054118 9.700642 1.932045 39 H 5.262237 3.551822 4.948267 11.501527 2.706502 40 H 7.577888 6.046855 5.739958 15.048898 4.727424 41 H 7.568123 5.301547 5.829044 13.968109 4.711478 42 H 6.396392 3.225999 2.151504 12.873617 4.000538 43 H 3.357286 7.318637 8.674078 7.742367 5.824541 44 H 7.097022 2.102349 2.148838 11.886373 4.950528 45 H 4.104019 8.277745 9.912097 5.632104 7.118143 46 H 2.444921 5.767987 7.928428 5.652853 4.819310 47 H 5.841532 9.676529 11.460748 3.490059 8.904344 48 H 4.841160 7.659438 9.816127 3.492967 7.220747 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824094 4.485285 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438512 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842501 5.822606 20 C 4.739935 4.802972 2.440806 4.679233 6.165203 21 C 4.893586 2.531436 3.603642 6.108202 5.427313 22 C 3.911266 4.569721 6.185961 4.754915 2.436670 23 C 5.068174 5.084809 2.796361 5.178938 6.523634 24 C 4.935946 5.559462 7.037317 5.324586 3.581297 25 C 5.633597 3.473874 4.211658 6.558326 6.141742 26 C 6.165648 6.695176 8.331527 6.599633 4.727130 27 C 5.214502 5.811770 7.050175 5.366724 4.117580 28 C 7.356297 7.822905 9.434295 7.673189 5.973911 29 C 6.576288 7.078839 8.319440 6.637631 5.502615 30 C 7.537835 7.995439 9.434201 7.694602 6.303147 31 C 8.912041 9.317574 10.733022 9.000052 7.713592 32 H 1.094573 2.816026 2.629859 2.151243 2.108007 33 H 2.798964 1.093128 3.462963 4.144956 2.576371 34 H 2.760915 1.090029 2.831260 4.230335 3.115539 35 H 2.163581 4.177925 3.541193 1.090941 2.740126 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776474 3.743808 39 H 3.754066 3.871601 2.129349 3.632915 4.938597 40 H 5.147719 5.083965 3.426217 5.620468 6.463348 41 H 5.623713 5.711581 3.426257 5.385126 7.023322 42 H 5.082384 2.871508 3.911007 6.383687 5.610268 43 H 4.945875 5.446544 7.187399 5.796314 3.496817 44 H 6.481442 4.456799 5.009816 7.273568 6.979414 45 H 6.352653 6.869985 8.599401 6.907767 4.857681 46 H 4.559825 5.213359 6.203707 4.604327 3.708124 47 H 8.296552 8.725024 10.418670 8.649083 6.871383 48 H 7.039585 7.512647 8.569148 6.966206 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636048 6.810996 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731623 4.287546 6.816636 4.489366 4.968103 22 C 6.652308 7.287898 1.372822 8.004555 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909688 7.790311 1.469619 9.260204 9.158669 25 C 4.868457 4.321518 7.245391 5.534885 5.046605 26 C 9.121540 9.147838 2.509727 10.486506 10.512986 27 C 8.108509 7.569883 2.479904 9.409007 8.940805 28 C 10.316316 10.141111 3.778348 11.673627 11.519061 29 C 9.428796 8.737544 3.759335 10.712067 10.097866 30 C 10.459662 9.962890 4.270505 11.781730 11.336340 31 C 11.804703 11.180055 5.699207 13.112184 12.543595 32 H 2.737068 3.848253 4.306414 3.965327 4.814164 33 H 4.134940 4.488025 3.615749 5.466169 5.743748 34 H 2.891697 4.127453 4.771059 4.169372 5.121765 35 H 4.557343 3.838202 4.084241 5.576594 4.990197 36 H 3.362625 2.994981 5.340597 4.143304 3.838145 37 H 4.538614 4.624577 4.295109 5.499222 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149059 40 H 2.152548 3.865870 8.646626 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659537 4.779507 7.089195 4.344951 5.339362 43 H 7.570611 8.327172 2.219003 8.912168 9.579551 44 H 5.755358 4.870741 7.951400 6.316564 5.500897 45 H 9.244935 9.539855 2.743337 10.612677 10.879381 46 H 7.344963 6.609506 2.665950 8.600261 7.968670 47 H 11.248121 11.171492 4.654609 12.614359 12.548299 48 H 9.768610 8.819941 4.627223 10.996839 10.146703 21 22 23 24 25 21 C 0.000000 22 C 6.865374 0.000000 23 C 5.034205 8.842611 0.000000 24 C 7.809787 2.537811 9.794827 0.000000 25 C 2.087964 7.656285 5.589218 7.938371 0.000000 26 C 8.860952 3.027165 11.096147 1.402481 9.063272 27 C 7.964275 3.773353 9.752134 1.402074 7.737820 28 C 9.897150 4.409801 12.199400 2.423938 9.886070 29 C 9.100196 4.955240 10.985599 2.424430 8.681833 30 C 10.010159 5.216335 12.154663 2.801100 9.716616 31 C 11.236169 6.621422 13.424531 4.229821 10.792548 32 H 4.930141 4.212458 4.835373 5.685514 6.023396 33 H 3.204906 3.814898 6.126655 4.638965 3.869540 34 H 2.645420 4.587723 5.111642 6.034192 4.133730 35 H 6.388389 4.860812 5.730778 4.884349 6.510184 36 H 6.128435 5.779455 4.318533 6.387742 6.558242 37 H 6.990518 4.636664 5.932658 5.352253 7.578214 38 H 3.678116 5.655552 5.122435 5.609579 3.143103 39 H 4.679325 7.269667 3.373134 7.411562 4.271887 40 H 4.997359 8.505797 2.161842 9.976028 6.280263 41 H 5.756650 9.426392 2.144062 9.831602 5.516542 42 H 1.081221 6.931539 5.128244 8.198156 3.147717 43 H 7.601010 1.080640 9.813833 2.947280 8.460979 44 H 3.133524 8.476909 6.176831 8.503714 1.081383 45 H 9.019501 2.730974 11.340577 2.164020 9.448705 46 H 7.351860 4.035939 8.845540 2.145650 7.018519 47 H 10.754760 5.070997 13.190496 3.407457 10.803960 48 H 9.422059 5.897060 11.138263 3.408126 8.776395 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136426 8.072413 7.514958 8.387775 33 H 5.721134 4.944245 6.821101 6.181813 7.024343 34 H 7.062257 6.492086 8.281287 7.799389 8.611956 35 H 6.220047 4.672079 7.159063 5.857722 7.008473 36 H 7.680662 6.352804 8.737941 7.591605 8.703924 37 H 6.509325 5.543270 7.605435 6.793152 7.733978 38 H 6.934313 5.261435 7.787766 6.337010 7.532066 39 H 8.798636 7.011792 9.683939 8.086959 9.371950 40 H 11.143496 10.233297 12.379585 11.563784 12.577503 41 H 11.211139 9.483314 12.144317 10.562411 11.853844 42 H 9.180952 8.514029 10.297799 9.706098 10.541658 43 H 2.920383 4.319172 4.255577 5.319340 5.297541 44 H 9.627764 8.153026 10.338839 8.975444 10.043421 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341350 3.261743 0.000000 34 H 9.973393 2.603376 1.780094 0.000000 35 H 8.249911 3.058834 4.249795 4.735873 0.000000 36 H 9.982296 2.499365 4.712260 4.526214 1.776515 37 H 9.042484 2.476770 4.853561 4.871831 1.774490 38 H 8.699084 4.031753 2.587879 3.459652 3.476232 39 H 10.520375 4.305862 4.524069 4.585745 3.527386 40 H 13.934708 4.492637 6.144181 4.649093 6.449373 41 H 12.998068 5.792903 6.597533 6.122849 5.550072 42 H 11.814095 4.889317 3.590348 2.545345 6.820983 43 H 6.631976 5.145994 4.654047 5.368059 5.917953 44 H 11.022324 6.955344 4.763076 5.185874 7.106256 45 H 4.580462 6.837747 5.915674 7.074697 6.688166 46 H 4.597401 5.567248 4.465547 5.991579 3.809900 47 H 2.673269 8.950979 7.705392 9.117825 8.180206 48 H 2.674341 8.044097 6.679041 8.328930 6.072645 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977423 4.811925 0.000000 39 H 3.143797 4.689567 2.417419 0.000000 40 H 4.950457 6.148078 6.050197 4.949954 0.000000 41 H 4.505076 6.273574 4.772281 2.500857 4.298288 42 H 6.392278 7.163622 4.507816 5.346320 4.632103 43 H 6.816169 5.599046 6.648974 8.330255 9.345331 44 H 7.241571 8.324757 3.667312 4.655985 7.096515 45 H 7.994213 6.725752 7.455393 9.302779 11.180639 46 H 5.517942 4.926108 4.358872 5.995211 9.476991 47 H 9.725459 8.521594 8.815287 10.740892 13.282384 48 H 7.835136 7.203256 6.429978 8.063331 11.906452 41 42 43 44 45 41 H 0.000000 42 H 6.217322 0.000000 43 H 10.471574 7.594981 0.000000 44 H 5.780929 4.164694 9.283702 0.000000 45 H 11.649241 9.216763 2.258556 10.095805 0.000000 46 H 8.464613 7.965579 4.788849 7.408737 4.295500 47 H 13.195284 11.108144 4.705747 11.263770 2.454263 48 H 10.506719 10.117389 6.341169 8.951042 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758247 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7316008075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2854 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000463 -0.000002267 -0.000001733 2 9 0.000000306 -0.000001724 -0.000000465 3 9 -0.000000211 0.000000977 0.000000253 4 8 -0.000000225 0.000001091 0.000000461 5 7 0.000000177 -0.000000972 0.000002287 6 7 0.000000033 -0.000000142 -0.000001120 7 7 -0.000000100 0.000000334 0.000002695 8 7 0.000000130 -0.000000848 0.000003863 9 7 -0.000000184 0.000001896 -0.000000541 10 6 0.000000021 0.000000017 0.000000106 11 6 0.000000154 -0.000000251 -0.000001099 12 6 0.000000180 -0.000001072 0.000001035 13 6 -0.000000121 0.000000304 0.000000127 14 6 -0.000000039 0.000000771 -0.000002072 15 6 0.000000089 -0.000000876 -0.000001176 16 6 0.000000210 -0.000000635 0.000000120 17 6 -0.000000229 0.000001445 0.000000459 18 6 0.000000305 -0.000000870 -0.000001214 19 6 0.000000158 -0.000000417 0.000000090 20 6 -0.000000279 0.000001717 0.000000402 21 6 -0.000000073 -0.000001107 0.000002952 22 6 0.000000471 -0.000002069 -0.000001472 23 6 -0.000000282 0.000000754 0.000000101 24 6 0.000000118 -0.000000279 -0.000001121 25 6 -0.000000461 0.000000225 0.000004184 26 6 0.000000254 -0.000000931 -0.000001303 27 6 -0.000000109 0.000000913 -0.000000711 28 6 0.000000152 -0.000000331 -0.000001276 29 6 -0.000000125 0.000001455 -0.000000476 30 6 0.000000034 0.000000868 -0.000000848 31 6 -0.000000638 0.000001262 -0.000000421 32 1 0.000000254 -0.000000987 -0.000001516 33 1 0.000000148 -0.000001065 0.000001079 34 1 0.000000286 -0.000001862 0.000000746 35 1 -0.000000195 0.000001515 -0.000001806 36 1 -0.000000111 0.000001145 -0.000002055 37 1 0.000000036 0.000000528 -0.000003010 38 1 -0.000000271 0.000001127 0.000001388 39 1 -0.000000428 0.000002151 0.000000614 40 1 0.000000182 -0.000001139 -0.000000232 41 1 -0.000000519 0.000002590 0.000000657 42 1 0.000000269 -0.000002298 0.000002773 43 1 0.000000599 -0.000002789 -0.000001641 44 1 -0.000000337 0.000000819 0.000004621 45 1 0.000000404 -0.000001864 -0.000001609 46 1 -0.000000240 0.000001387 -0.000000535 47 1 0.000000188 -0.000000879 -0.000001331 48 1 -0.000000443 0.000002381 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004621 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000045 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 2.09D-11 DEPred=-4.79D-12 R=-4.36D+00 Trust test=-4.36D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.57980869D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91960 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 -0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04260 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2.10757 A59 2.25335 0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 -0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 -0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 0.00000 0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 -0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 0.00000 0.00000 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0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.794539D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709245 2.571361 2 9 0 -3.564337 -1.101411 1.742708 3 9 0 -7.000647 -1.092419 -1.427770 4 8 0 -0.861641 0.273366 -1.259768 5 7 0 -2.120120 2.033932 0.719901 6 7 0 1.546562 -1.026229 0.237127 7 7 0 -1.816577 2.732733 -0.393742 8 7 0 -3.499065 3.732962 0.722409 9 7 0 8.638095 0.955623 -1.671424 10 6 0 -1.551100 -0.214851 -0.139017 11 6 0 -0.886718 -1.567955 0.262902 12 6 0 -1.421568 0.801589 1.018316 13 6 0 -3.028169 -0.455065 -0.473510 14 6 0 -0.802791 -2.519024 -0.932085 15 6 0 0.476098 -1.389245 0.874503 16 6 0 -3.962144 -0.883099 0.470027 17 6 0 -3.505821 -0.255390 -1.770191 18 6 0 2.646864 -0.972220 1.061823 19 6 0 -5.298106 -1.104242 0.181620 20 6 0 -4.838126 -0.464427 -2.111038 21 6 0 -3.125380 2.640797 1.368334 22 6 0 2.399013 -1.310541 2.369014 23 6 0 -5.713725 -0.885732 -1.123088 24 6 0 3.941215 -0.567679 0.495446 25 6 0 -2.673295 3.739751 -0.348498 26 6 0 5.121309 -0.598809 1.252652 27 6 0 4.005441 -0.137127 -0.837338 28 6 0 6.329452 -0.207802 0.701092 29 6 0 5.208928 0.255520 -1.400105 30 6 0 6.380279 0.223297 -0.632156 31 6 0 7.625051 0.626999 -1.205579 32 1 0 -1.531932 -2.012260 1.027351 33 1 0 -0.362474 1.029550 1.164201 34 1 0 -1.834819 0.404868 1.945678 35 1 0 -0.143707 -2.105410 -1.696732 36 1 0 -1.792598 -2.678721 -1.367374 37 1 0 -0.405865 -3.486432 -0.613743 38 1 0 -1.052412 1.228961 -1.322027 39 1 0 -2.797161 0.066079 -2.525136 40 1 0 -5.986649 -1.434939 0.949940 41 1 0 -5.197073 -0.306474 -3.121720 42 1 0 -3.540269 2.262312 2.292270 43 1 0 3.081811 -1.342812 3.205991 44 1 0 -2.693233 4.502195 -1.115094 45 1 0 5.103070 -0.937810 2.283205 46 1 0 3.093056 -0.114609 -1.422670 47 1 0 7.237067 -0.236489 1.294466 48 1 0 5.248683 0.588751 -2.431757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432247 0.000000 3 F 8.740794 4.675494 0.000000 4 O 4.603957 4.267252 6.291342 0.000000 5 N 5.065606 3.600316 6.181109 2.932994 0.000000 6 N 2.560129 5.328575 8.708102 3.119148 4.800231 7 N 5.924151 4.724377 6.524997 2.776759 1.349319 8 N 7.146073 4.941299 6.337874 4.780569 2.188195 9 N 9.347202 12.836940 15.774159 9.533096 11.073409 10 C 3.855022 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094694 6.361182 2.389480 3.834543 12 C 3.663257 2.955944 6.379398 2.404622 1.447652 13 C 5.009694 2.369991 4.134902 2.417159 2.905837 14 C 3.915624 4.097594 6.379211 2.812166 5.019345 15 C 1.747908 4.142673 7.828811 3.018101 4.299115 16 C 5.222578 1.351158 3.588586 3.733996 3.458982 17 C 6.249024 3.613811 3.609942 2.744413 3.655369 18 C 2.535927 6.249745 9.964286 4.387582 5.646060 19 C 6.528529 2.333015 2.342845 4.863911 4.498608 20 C 7.393879 4.108485 2.353237 4.132969 4.652265 21 C 5.946967 3.786418 6.064058 4.199544 1.341379 22 C 1.711330 5.999795 10.139860 5.129200 5.858980 23 C 7.487970 3.588757 1.338551 4.990482 4.983477 24 C 3.976785 7.627177 11.121981 5.182235 6.599889 25 C 7.065153 5.348266 6.575764 4.016010 2.087414 26 C 4.701655 8.713966 12.424578 6.547415 7.723564 27 C 4.970655 8.055310 11.063235 4.902595 6.682887 28 C 6.075741 9.988521 13.527976 7.469157 8.741910 29 C 6.288126 9.417468 12.283787 6.072217 7.834036 30 C 6.762373 10.309715 13.468975 7.269237 8.795638 31 C 8.187136 11.699666 14.728096 8.494229 10.032711 32 H 2.769454 2.339242 6.064699 3.302164 4.100264 33 H 3.272966 3.889421 7.435483 2.587781 2.072560 34 H 3.395200 2.302456 6.348842 3.352500 2.058586 35 H 4.378029 4.953631 6.936578 2.522883 5.184638 36 H 4.785781 3.911467 5.444610 3.097269 5.164599 37 H 3.825266 4.606205 7.062938 3.842025 5.932259 38 H 5.199024 4.597064 6.386039 0.976439 2.440788 39 H 6.456625 4.490666 4.496179 2.321715 3.855009 40 H 6.931662 2.570470 2.607493 5.836679 5.199618 41 H 8.349395 5.192342 2.596162 4.753845 5.450063 42 H 5.850888 3.408406 6.088278 4.873185 2.131038 43 H 2.446997 6.809607 11.099117 6.172994 6.681551 44 H 8.000499 6.350296 7.067623 4.610711 3.128576 45 H 4.433104 8.685784 12.660774 7.042541 7.965528 46 H 4.898831 7.437356 10.140955 3.977020 6.031919 47 H 6.776344 10.845245 14.520871 8.507240 9.645822 48 H 7.111681 9.897076 12.404854 6.229694 8.143756 6 7 8 9 10 6 N 0.000000 7 N 5.083158 0.000000 8 N 6.952967 2.253224 0.000000 9 N 7.606586 10.681328 12.678908 0.000000 10 C 3.224179 2.970457 4.485739 10.370052 0.000000 11 C 2.492986 4.448790 5.927497 10.041520 1.560074 12 C 3.572250 2.424718 3.605067 10.414185 1.545752 13 C 4.664697 3.411213 4.380814 11.812145 1.533402 14 C 3.019098 5.375735 7.006752 10.087126 2.549144 15 C 1.297660 4.884210 6.485527 8.865570 2.552637 16 C 5.515485 4.292295 4.646090 12.912503 2.574999 17 C 5.490910 3.698248 4.703196 12.204548 2.546233 18 C 1.376120 5.980606 7.747670 6.861637 4.431538 19 C 6.845337 5.212913 5.189175 14.208959 3.864437 20 C 6.825961 4.722362 5.238281 13.557962 3.841314 21 C 6.045969 2.196891 1.322757 12.266184 3.592379 22 C 2.313536 6.461586 7.933194 7.770893 4.805638 23 C 7.387942 5.367774 5.444531 14.479848 4.329656 24 C 2.451808 6.695935 8.596789 5.392259 5.540086 25 C 6.392552 1.322913 1.352325 11.723866 4.116076 26 C 3.740695 7.870454 9.662104 4.830555 6.826801 27 C 2.826847 6.506056 8.586501 4.832317 5.600790 28 C 4.874538 8.729444 10.589137 3.508878 7.925209 29 C 4.211452 7.517118 9.613886 3.510406 6.892718 30 C 5.067721 8.575696 10.571378 2.591160 7.958765 31 C 6.462398 9.707602 11.709402 1.162439 9.276207 32 H 3.327737 4.961400 6.080311 10.932573 2.142769 33 H 2.954677 2.728082 4.164351 9.436974 2.158644 34 H 4.049806 3.300329 3.916926 11.093633 2.193286 35 H 2.785938 5.282414 7.155225 9.300033 2.825144 36 H 4.056494 5.498397 6.956213 11.049899 2.763664 37 H 3.254005 6.380950 7.966984 10.131325 3.498595 38 H 3.777765 1.925355 4.054115 9.700655 1.932045 39 H 5.262239 3.551820 4.948257 11.501530 2.706502 40 H 7.577889 6.046856 5.739952 15.048903 4.727423 41 H 7.568124 5.301546 5.829031 13.968110 4.711478 42 H 6.396402 3.225999 2.151505 12.873649 4.000536 43 H 3.357286 7.318630 8.674076 7.742369 5.824538 44 H 7.097030 2.102349 2.148838 11.886407 4.950527 45 H 4.104023 8.277708 9.912059 5.632103 7.118132 46 H 2.444918 5.768063 7.928507 5.652852 4.819336 47 H 5.841533 9.676508 11.460730 3.490060 8.904338 48 H 4.841157 7.659508 9.816207 3.492966 7.220768 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901994 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394913 3.824093 4.485285 17 C 3.565949 3.638281 1.396210 3.623924 4.912811 18 C 3.671427 4.438517 5.901754 4.274154 2.218383 19 C 4.436438 4.399977 2.450151 4.842500 5.822607 20 C 4.739936 4.802971 2.440806 4.679234 6.165203 21 C 4.893585 2.531437 3.603637 6.108199 5.427315 22 C 3.911266 4.569718 6.185959 4.754917 2.436670 23 C 5.068175 5.084809 2.796362 5.178938 6.523635 24 C 4.935946 5.559472 7.037320 5.324583 3.581297 25 C 5.633597 3.473874 4.211656 6.558325 6.141743 26 C 6.165650 6.695168 8.331524 6.599641 4.727131 27 C 5.214500 5.811804 7.050186 5.366703 4.117579 28 C 7.356298 7.822903 9.434294 7.673193 5.973912 29 C 6.576286 7.078872 8.319452 6.637612 5.502614 30 C 7.537835 7.995455 9.434206 7.694594 6.303147 31 C 8.912040 9.317591 10.733028 9.000043 7.713592 32 H 1.094573 2.816027 2.629861 2.151242 2.108007 33 H 2.798965 1.093128 3.462963 4.144957 2.576373 34 H 2.760917 1.090029 2.831260 4.230336 3.115541 35 H 2.163581 4.177925 3.541191 1.090941 2.740127 36 H 2.170765 4.235769 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718626 38 H 3.219036 2.407516 2.731216 3.776474 3.743807 39 H 3.754067 3.871600 2.129349 3.632916 4.938597 40 H 5.147719 5.083964 3.426217 5.620466 6.463349 41 H 5.623714 5.711579 3.426257 5.385127 7.023323 42 H 5.082383 2.871509 3.911000 6.383684 5.610270 43 H 4.945875 5.446540 7.187397 5.796316 3.496817 44 H 6.481442 4.456799 5.009814 7.273567 6.979414 45 H 6.352658 6.869960 8.599393 6.907787 4.857685 46 H 4.559820 5.213412 6.203726 4.604292 3.708122 47 H 8.296554 8.725012 10.418666 8.649093 6.871384 48 H 7.039581 7.512693 8.569164 6.966177 6.133628 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636050 6.810997 0.000000 19 C 1.384513 2.782517 7.994669 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731617 4.287537 6.816644 4.489359 4.968093 22 C 6.652307 7.287896 1.372822 8.004555 8.553535 23 C 2.367712 2.385564 8.641804 1.386632 1.385719 24 C 7.909692 7.790313 1.469619 9.260207 9.158670 25 C 4.868455 4.321513 7.245396 5.534883 5.046599 26 C 9.121538 9.147835 2.509727 10.486505 10.512984 27 C 8.108520 7.569891 2.479904 9.409015 8.940812 28 C 10.316316 10.141109 3.778348 11.673626 11.519059 29 C 9.428807 8.737553 3.759335 10.712075 10.097873 30 C 10.459668 9.962893 4.270505 11.781735 11.336343 31 C 11.804708 11.180058 5.699207 13.112189 12.543598 32 H 2.737070 3.848255 4.306414 3.965328 4.814166 33 H 4.134940 4.488024 3.615754 5.466168 5.743747 34 H 2.891697 4.127453 4.771065 4.169372 5.121765 35 H 4.557340 3.838199 4.084242 5.576591 4.990194 36 H 3.362623 2.994983 5.340596 4.143302 3.838147 37 H 4.538615 4.624579 4.295106 5.499223 5.569501 38 H 4.017312 2.902304 4.920628 5.072545 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865871 8.646628 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659529 4.779498 7.089204 4.344942 5.339351 43 H 7.570610 8.327170 2.219003 8.912168 9.579549 44 H 5.755357 4.870736 7.951404 6.316563 5.500892 45 H 9.244929 9.539849 2.743338 10.612672 10.879377 46 H 7.344980 6.609521 2.665950 8.600274 7.968681 47 H 11.248117 11.171487 4.654609 12.614356 12.548295 48 H 9.768625 8.819954 4.627223 10.996851 10.146712 21 22 23 24 25 21 C 0.000000 22 C 6.865373 0.000000 23 C 5.034196 8.842611 0.000000 24 C 7.809802 2.537812 9.794829 0.000000 25 C 2.087964 7.656281 5.589214 7.938383 0.000000 26 C 8.860943 3.027164 11.096145 1.402481 9.063257 27 C 7.964323 3.773355 9.752141 1.402074 7.737872 28 C 9.897149 4.409801 12.199399 2.423938 9.886064 29 C 9.100246 4.955242 10.985606 2.424430 8.681888 30 C 10.010186 5.216336 12.154666 2.801101 9.716641 31 C 11.236199 6.621423 13.424534 4.229821 10.792578 32 H 4.930140 4.212458 4.835375 5.685514 6.023397 33 H 3.204908 3.814894 6.126654 4.638977 3.869540 34 H 2.645420 4.587721 5.111642 6.034202 4.133731 35 H 6.388386 4.860816 5.730775 4.884347 6.510181 36 H 6.128432 5.779457 4.318532 6.387739 6.558241 37 H 6.990516 4.636667 5.932660 5.352244 7.578213 38 H 3.678113 5.655546 5.122436 5.609584 3.143102 39 H 4.679317 7.269664 3.373134 7.411563 4.271881 40 H 4.997353 8.505797 2.161842 9.976030 6.280261 41 H 5.756640 9.426391 2.144062 9.831603 5.516535 42 H 1.081222 6.931540 5.128232 8.198172 3.147717 43 H 7.601009 1.080640 9.813832 2.947281 8.460974 44 H 3.133524 8.476903 6.176828 8.503726 1.081383 45 H 9.019467 2.730973 11.340573 2.164021 9.448666 46 H 7.351932 4.035941 8.845551 2.145650 7.018600 47 H 10.754745 5.070997 13.190493 3.407457 10.803938 48 H 9.422129 5.897062 11.138273 3.408125 8.776474 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717669 2.451707 2.452242 1.428722 32 H 6.805455 6.136423 8.072414 7.514955 8.387774 33 H 5.721123 4.944287 6.821098 6.181853 7.024362 34 H 7.062250 6.492116 8.281285 7.799419 8.611971 35 H 6.220057 4.672058 7.159069 5.857702 7.008466 36 H 7.680670 6.352787 8.737945 7.591588 8.703918 37 H 6.509336 5.543235 7.605438 6.793118 7.733963 38 H 6.934302 5.261463 7.787760 6.337038 7.532077 39 H 8.798633 7.011801 9.683936 8.086967 9.371953 40 H 11.143495 10.233305 12.379585 11.563792 12.577507 41 H 11.211137 9.483319 12.144315 10.562416 11.853846 42 H 9.180945 8.514076 10.297800 9.706147 10.541685 43 H 2.920381 4.319176 4.255577 5.319343 5.297544 44 H 9.627748 8.153078 10.338832 8.975501 10.043446 45 H 1.085031 3.403479 2.130729 3.873243 3.388032 46 H 3.391992 1.084236 3.872120 2.148120 3.397783 47 H 2.146964 3.872708 1.084749 3.408245 2.158092 48 H 3.873163 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787849 0.000000 33 H 8.341370 3.261744 0.000000 34 H 9.973410 2.603378 1.780094 0.000000 35 H 8.249903 3.058834 4.249796 4.735874 0.000000 36 H 9.982288 2.499364 4.712261 4.526214 1.776514 37 H 9.042466 2.476771 4.853562 4.871833 1.774489 38 H 8.699096 4.031753 2.587877 3.459651 3.476231 39 H 10.520378 4.305864 4.524067 4.585745 3.527384 40 H 13.934713 4.492638 6.144181 4.649094 6.449369 41 H 12.998070 5.792906 6.597532 6.122849 5.550069 42 H 11.814125 4.889316 3.590351 2.545345 6.820979 43 H 6.631979 5.145994 4.654042 5.368056 5.917957 44 H 11.022355 6.955345 4.763075 5.185874 7.106253 45 H 4.580462 6.837752 5.915644 7.074674 6.688188 46 H 4.597400 5.567243 4.465612 5.991626 3.809860 47 H 2.673269 8.950981 7.705378 9.117815 8.180218 48 H 2.674341 8.044092 6.679094 8.328971 6.072614 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977426 4.811925 0.000000 39 H 3.143802 4.689569 2.417419 0.000000 40 H 4.950454 6.148079 6.050198 4.949954 0.000000 41 H 4.505079 6.273576 4.772281 2.500857 4.298288 42 H 6.392273 7.163620 4.507814 5.346311 4.632094 43 H 6.816171 5.599050 6.648967 8.330252 9.345331 44 H 7.241571 8.324756 3.667311 4.655979 7.096515 45 H 7.994231 6.725782 7.455370 9.302773 11.180635 46 H 5.517911 4.926053 4.358923 5.995226 9.477003 47 H 9.725469 8.521608 8.815273 10.740887 13.282381 48 H 7.835109 7.203208 6.430021 8.063344 11.906464 41 42 43 44 45 41 H 0.000000 42 H 6.217310 0.000000 43 H 10.471573 7.594981 0.000000 44 H 5.780922 4.164694 9.283696 0.000000 45 H 11.649237 9.216733 2.258550 10.095763 0.000000 46 H 8.464621 7.965647 4.788853 7.408820 4.295501 47 H 13.195281 11.108132 4.705745 11.263745 2.454262 48 H 10.506726 10.117456 6.341173 8.951127 4.958070 46 47 48 46 H 0.000000 47 H 4.956865 0.000000 48 H 2.481874 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758251 0.0625998 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7314178006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3166. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2308 2049. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2902 1257. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000468 -0.000002245 -0.000001502 2 9 0.000000397 -0.000001749 -0.000000223 3 9 -0.000000051 0.000001003 0.000000308 4 8 -0.000000182 0.000001021 0.000000431 5 7 -0.000000293 -0.000000510 0.000002305 6 7 0.000000355 0.000000034 -0.000001248 7 7 -0.000000067 0.000000162 0.000002759 8 7 -0.000000148 -0.000000812 0.000004356 9 7 -0.000000329 0.000001854 -0.000000450 10 6 0.000000082 0.000000137 0.000000073 11 6 0.000000002 -0.000000286 -0.000001226 12 6 0.000000133 -0.000000835 0.000001117 13 6 -0.000000028 0.000000264 0.000000158 14 6 -0.000000025 0.000000729 -0.000002130 15 6 0.000000290 -0.000000933 -0.000001122 16 6 -0.000000215 -0.000000681 -0.000000201 17 6 -0.000000373 0.000001416 0.000000383 18 6 -0.000000098 -0.000000936 -0.000001347 19 6 0.000000221 -0.000000361 -0.000000049 20 6 -0.000000438 0.000001639 0.000000596 21 6 0.000000233 -0.000001657 0.000003113 22 6 0.000000501 -0.000002109 -0.000001450 23 6 -0.000000135 0.000000777 0.000000133 24 6 0.000000120 -0.000000266 -0.000001047 25 6 -0.000000046 0.000000088 0.000003732 26 6 0.000000243 -0.000001009 -0.000001206 27 6 -0.000000208 0.000000941 -0.000000771 28 6 0.000000175 -0.000000447 -0.000000943 29 6 -0.000000399 0.000001495 -0.000000657 30 6 -0.000000193 0.000000798 -0.000000729 31 6 0.000000024 0.000001478 -0.000000769 32 1 0.000000208 -0.000000980 -0.000001468 33 1 0.000000152 -0.000001125 0.000001098 34 1 0.000000312 -0.000001884 0.000000708 35 1 -0.000000190 0.000001534 -0.000001784 36 1 -0.000000116 0.000001170 -0.000002036 37 1 0.000000023 0.000000530 -0.000002968 38 1 -0.000000273 0.000001163 0.000001366 39 1 -0.000000391 0.000002144 0.000000617 40 1 0.000000204 -0.000001119 -0.000000274 41 1 -0.000000497 0.000002588 0.000000663 42 1 0.000000305 -0.000002188 0.000002594 43 1 0.000000561 -0.000002800 -0.000001668 44 1 -0.000000358 0.000000908 0.000004546 45 1 0.000000412 -0.000001885 -0.000001675 46 1 -0.000000219 0.000001408 -0.000000497 47 1 0.000000261 -0.000000895 -0.000001347 48 1 -0.000000415 0.000002433 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004546 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000064 Search for a local minimum. Step number 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= 2.14D-11 DEPred=-5.79D-12 R=-3.69D+00 Trust test=-3.69D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-5.28268281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26937 0.73063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.840742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709255 2.571362 2 9 0 -3.564335 -1.101401 1.742712 3 9 0 -7.000650 -1.092418 -1.427761 4 8 0 -0.861641 0.273353 -1.259775 5 7 0 -2.120111 2.033933 0.719889 6 7 0 1.546559 -1.026231 0.237129 7 7 0 -1.816569 2.732727 -0.393759 8 7 0 -3.499045 3.732971 0.722396 9 7 0 8.638086 0.955650 -1.671415 10 6 0 -1.551100 -0.214856 -0.139021 11 6 0 -0.886720 -1.567959 0.262905 12 6 0 -1.421563 0.801589 1.018308 13 6 0 -3.028170 -0.455068 -0.473509 14 6 0 -0.802796 -2.519034 -0.932077 15 6 0 0.476096 -1.389250 0.874505 16 6 0 -3.962144 -0.883095 0.470031 17 6 0 -3.505823 -0.255400 -1.770191 18 6 0 2.646862 -0.972225 1.061824 19 6 0 -5.298107 -1.104236 0.181627 20 6 0 -4.838129 -0.464435 -2.111036 21 6 0 -3.125364 2.640807 1.368324 22 6 0 2.399013 -1.310551 2.369015 23 6 0 -5.713728 -0.885733 -1.123082 24 6 0 3.941211 -0.567678 0.495448 25 6 0 -2.673280 3.739751 -0.348515 26 6 0 5.121311 -0.598839 1.252645 27 6 0 4.005430 -0.137090 -0.837324 28 6 0 6.329453 -0.207825 0.701086 29 6 0 5.208915 0.255563 -1.400090 30 6 0 6.380273 0.223311 -0.632151 31 6 0 7.625043 0.627020 -1.205572 32 1 0 -1.531935 -2.012259 1.027356 33 1 0 -0.362468 1.029547 1.164191 34 1 0 -1.834815 0.404873 1.945672 35 1 0 -0.143709 -2.105427 -1.696725 36 1 0 -1.792603 -2.678730 -1.367367 37 1 0 -0.405875 -3.486443 -0.613730 38 1 0 -1.052410 1.228949 -1.322039 39 1 0 -2.797163 0.066064 -2.525139 40 1 0 -5.986650 -1.434928 0.949950 41 1 0 -5.197076 -0.306487 -3.121718 42 1 0 -3.540251 2.262329 2.292263 43 1 0 3.081811 -1.342823 3.205991 44 1 0 -2.693217 4.502191 -1.115116 45 1 0 5.103077 -0.937871 2.283187 46 1 0 3.093041 -0.114550 -1.422649 47 1 0 7.237073 -0.236536 1.294452 48 1 0 5.248666 0.588823 -2.431733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432248 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603962 4.267252 6.291343 0.000000 5 N 5.065614 3.600316 6.181111 2.932995 0.000000 6 N 2.560129 5.328571 8.708101 3.119145 4.800221 7 N 5.924160 4.724377 6.524997 2.776759 1.349319 8 N 7.146080 4.941302 6.337885 4.780572 2.188195 9 N 9.347201 12.836932 15.774157 9.533089 11.073384 10 C 3.855027 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361182 2.389480 3.834542 12 C 3.663265 2.955944 6.379399 2.404623 1.447652 13 C 5.009697 2.369991 4.134902 2.417160 2.905838 14 C 3.915620 4.097595 6.379211 2.812166 5.019345 15 C 1.747908 4.142672 7.828811 3.018102 4.299114 16 C 5.222579 1.351158 3.588586 3.733996 3.458983 17 C 6.249026 3.613811 3.609941 2.744413 3.655371 18 C 2.535927 6.249741 9.964285 4.387582 5.646055 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393880 4.108485 2.353237 4.132969 4.652268 21 C 5.946974 3.786421 6.064067 4.199546 1.341379 22 C 1.711330 5.999794 10.139860 5.129204 5.858983 23 C 7.487970 3.588757 1.338551 4.990483 4.983480 24 C 3.976784 7.627172 11.121979 5.182232 6.599878 25 C 7.065162 5.348267 6.575770 4.016011 2.087414 26 C 4.701655 8.713965 12.424578 6.547418 7.723569 27 C 4.970655 8.055299 11.063231 4.902582 6.682852 28 C 6.075740 9.988518 13.527976 7.469159 8.741908 29 C 6.288126 9.417456 12.283783 6.072203 7.833999 30 C 6.762372 10.309707 13.468973 7.269231 8.795618 31 C 8.187135 11.699658 14.728093 8.494222 10.032688 32 H 2.769454 2.339240 6.064697 3.302164 4.100263 33 H 3.272974 3.889420 7.435484 2.587782 2.072560 34 H 3.395207 2.302454 6.348841 3.352500 2.058586 35 H 4.378024 4.953633 6.936582 2.522884 5.184639 36 H 4.785778 3.911469 5.444611 3.097267 5.164599 37 H 3.825259 4.606204 7.062936 3.842026 5.932259 38 H 5.199032 4.597064 6.386039 0.976439 2.440789 39 H 6.456628 4.490666 4.496179 2.321715 3.855011 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349397 5.192342 2.596162 4.753846 5.450066 42 H 5.850893 3.408411 6.088290 4.873187 2.131038 43 H 2.446997 6.809606 11.099117 6.172998 6.681555 44 H 8.000508 6.350297 7.067628 4.610712 3.128576 45 H 4.433104 8.685787 12.660775 7.042549 7.965549 46 H 4.898830 7.437341 10.140949 3.976996 6.031865 47 H 6.776344 10.845245 14.520872 8.507245 9.645830 48 H 7.111681 9.897062 12.404849 6.229675 8.143705 6 7 8 9 10 6 N 0.000000 7 N 5.083149 0.000000 8 N 6.952957 2.253224 0.000000 9 N 7.606586 10.681303 12.678873 0.000000 10 C 3.224175 2.970456 4.485741 10.370044 0.000000 11 C 2.492986 4.448789 5.927499 10.041520 1.560074 12 C 3.572241 2.424718 3.605066 10.414167 1.545752 13 C 4.664694 3.411212 4.380820 11.812139 1.533402 14 C 3.019101 5.375734 7.006755 10.087135 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552637 16 C 5.515482 4.292294 4.646097 12.912497 2.575000 17 C 5.490908 3.698249 4.703205 12.204545 2.546233 18 C 1.376119 5.980602 7.747661 6.861637 4.431536 19 C 6.845335 5.212913 5.189184 14.208954 3.864437 20 C 6.825960 4.722362 5.238292 13.557960 3.841314 21 C 6.045959 2.196891 1.322757 12.266153 3.592382 22 C 2.313537 6.461590 7.933194 7.770893 4.805640 23 C 7.387941 5.367775 5.444542 14.479845 4.329657 24 C 2.451807 6.695924 8.596773 5.392259 5.540082 25 C 6.392542 1.322913 1.352325 11.723834 4.116077 26 C 3.740694 7.870461 9.662106 4.830555 6.826803 27 C 2.826848 6.506018 8.586458 4.832317 5.600777 28 C 4.874538 8.729444 10.589131 3.508878 7.925208 29 C 4.211453 7.517079 9.613839 3.510406 6.892706 30 C 5.067721 8.575676 10.571350 2.591160 7.958758 31 C 6.462398 9.707578 11.709370 1.162439 9.276199 32 H 3.327737 4.961398 6.080312 10.932574 2.142769 33 H 2.954665 2.728084 4.164349 9.436953 2.158644 34 H 4.049798 3.300329 3.916926 11.093616 2.193285 35 H 2.785940 5.282415 7.155230 9.300041 2.825146 36 H 4.056496 5.498395 6.956218 11.049907 2.763663 37 H 3.254013 6.380949 7.966987 10.131343 3.498595 38 H 3.777761 1.925354 4.054117 9.700642 1.932045 39 H 5.262238 3.551821 4.948265 11.501527 2.706502 40 H 7.577887 6.046856 5.739960 15.048897 4.727424 41 H 7.568124 5.301547 5.829043 13.968110 4.711478 42 H 6.396392 3.225999 2.151504 12.873618 4.000538 43 H 3.357286 7.318636 8.674077 7.742367 5.824540 44 H 7.097021 2.102349 2.148838 11.886373 4.950528 45 H 4.104020 8.277731 9.912081 5.632103 7.118139 46 H 2.444920 5.768004 7.928445 5.652852 4.819316 47 H 5.841532 9.676518 11.460736 3.490059 8.904341 48 H 4.841159 7.659452 9.816142 3.492966 7.220750 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824093 4.485284 17 C 3.565949 3.638282 1.396210 3.623925 4.912811 18 C 3.671426 4.438512 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842501 5.822605 20 C 4.739936 4.802971 2.440806 4.679234 6.165203 21 C 4.893586 2.531437 3.603642 6.108202 5.427313 22 C 3.911266 4.569720 6.185961 4.754915 2.436670 23 C 5.068175 5.084809 2.796362 5.178939 6.523634 24 C 4.935946 5.559462 7.037317 5.324587 3.581297 25 C 5.633597 3.473874 4.211659 6.558327 6.141742 26 C 6.165648 6.695171 8.331526 6.599637 4.727130 27 C 5.214501 5.811776 7.050177 5.366719 4.117580 28 C 7.356298 7.822901 9.434294 7.673192 5.973911 29 C 6.576287 7.078844 8.319442 6.637627 5.502615 30 C 7.537835 7.995440 9.434201 7.694601 6.303147 31 C 8.912040 9.317574 10.733022 9.000051 7.713592 32 H 1.094573 2.816026 2.629859 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144956 2.576371 34 H 2.760915 1.090029 2.831260 4.230335 3.115539 35 H 2.163581 4.177924 3.541194 1.090941 2.740126 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743808 39 H 3.754066 3.871601 2.129349 3.632916 4.938598 40 H 5.147719 5.083965 3.426217 5.620467 6.463348 41 H 5.623714 5.711580 3.426257 5.385127 7.023323 42 H 5.082384 2.871508 3.911006 6.383687 5.610268 43 H 4.945875 5.446543 7.187399 5.796314 3.496817 44 H 6.481442 4.456799 5.009817 7.273569 6.979413 45 H 6.352655 6.869975 8.599398 6.907773 4.857682 46 H 4.559823 5.213370 6.203712 4.604318 3.708123 47 H 8.296553 8.725017 10.418668 8.649088 6.871383 48 H 7.039584 7.512656 8.569151 6.966199 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810997 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731624 4.287545 6.816636 4.489366 4.968102 22 C 6.652307 7.287898 1.372822 8.004554 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909688 7.790312 1.469619 9.260204 9.158670 25 C 4.868458 4.321518 7.245390 5.534887 5.046606 26 C 9.121538 9.147837 2.509727 10.486505 10.512985 27 C 8.108511 7.569885 2.479904 9.409008 8.940807 28 C 10.316314 10.141110 3.778348 11.673625 11.519060 29 C 9.428798 8.737547 3.759335 10.712068 10.097868 30 C 10.459662 9.962890 4.270505 11.781730 11.336341 31 C 11.804702 11.180055 5.699207 13.112184 12.543596 32 H 2.737068 3.848253 4.306414 3.965326 4.814164 33 H 4.134940 4.488025 3.615748 5.466168 5.743748 34 H 2.891696 4.127453 4.771059 4.169371 5.121764 35 H 4.557343 3.838203 4.084241 5.576594 4.990199 36 H 3.362625 2.994982 5.340597 4.143304 3.838146 37 H 4.538614 4.624578 4.295110 5.499221 5.569500 38 H 4.017312 2.902304 4.920627 5.072545 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646625 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659537 4.779506 7.089194 4.344952 5.339361 43 H 7.570610 8.327172 2.219003 8.912167 9.579550 44 H 5.755359 4.870741 7.951398 6.316567 5.500898 45 H 9.244932 9.539853 2.743338 10.612674 10.879380 46 H 7.344967 6.609510 2.665950 8.600264 7.968673 47 H 11.248118 11.171490 4.654609 12.614357 12.548298 48 H 9.768613 8.819944 4.627223 10.996841 10.146705 21 22 23 24 25 21 C 0.000000 22 C 6.865373 0.000000 23 C 5.034205 8.842611 0.000000 24 C 7.809787 2.537812 9.794827 0.000000 25 C 2.087964 7.656284 5.589219 7.938370 0.000000 26 C 8.860944 3.027164 11.096146 1.402481 9.063263 27 C 7.964284 3.773353 9.752136 1.402074 7.737829 28 C 9.897144 4.409801 12.199399 2.423938 9.886062 29 C 9.100204 4.955241 10.985601 2.424430 8.681842 30 C 10.010160 5.216335 12.154663 2.801100 9.716616 31 C 11.236170 6.621423 13.424531 4.229821 10.792548 32 H 4.930141 4.212458 4.835373 5.685514 6.023396 33 H 3.204906 3.814897 6.126655 4.638965 3.869540 34 H 2.645420 4.587723 5.111641 6.034193 4.133730 35 H 6.388390 4.860813 5.730779 4.884349 6.510184 36 H 6.128436 5.779455 4.318533 6.387742 6.558242 37 H 6.990518 4.636665 5.932658 5.352253 7.578215 38 H 3.678115 5.655551 5.122436 5.609579 3.143103 39 H 4.679324 7.269667 3.373134 7.411563 4.271886 40 H 4.997360 8.505795 2.161842 9.976027 6.280265 41 H 5.756649 9.426392 2.144062 9.831603 5.516542 42 H 1.081222 6.931538 5.128243 8.198156 3.147717 43 H 7.601009 1.080640 9.813832 2.947280 8.460978 44 H 3.133524 8.476907 6.176833 8.503713 1.081383 45 H 9.019487 2.730974 11.340575 2.164021 9.448689 46 H 7.351876 4.035939 8.845543 2.145650 7.018537 47 H 10.754750 5.070997 13.190495 3.407457 10.803948 48 H 9.422072 5.897060 11.138265 3.408125 8.776410 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717669 2.451707 2.452242 1.428722 32 H 6.805454 6.136425 8.072413 7.514957 8.387775 33 H 5.721127 4.944253 6.821096 6.181820 7.024344 34 H 7.062253 6.492091 8.281283 7.799394 8.611957 35 H 6.220051 4.672074 7.159065 5.857718 7.008472 36 H 7.680665 6.352800 8.737943 7.591601 8.703923 37 H 6.509331 5.543263 7.605439 6.793146 7.733977 38 H 6.934308 5.261440 7.787762 6.337015 7.532066 39 H 8.798635 7.011795 9.683938 8.086961 9.371951 40 H 11.143494 10.233298 12.379584 11.563785 12.577502 41 H 11.211139 9.483316 12.144317 10.562413 11.853845 42 H 9.180944 8.514037 10.297793 9.706105 10.541659 43 H 2.920382 4.319173 4.255577 5.319341 5.297542 44 H 9.627754 8.153034 10.338830 8.975453 10.043420 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872708 1.084749 3.408245 2.158093 48 H 3.873164 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341351 3.261742 0.000000 34 H 9.973394 2.603376 1.780094 0.000000 35 H 8.249909 3.058834 4.249795 4.735873 0.000000 36 H 9.982295 2.499365 4.712259 4.526214 1.776515 37 H 9.042482 2.476770 4.853560 4.871831 1.774490 38 H 8.699084 4.031753 2.587879 3.459652 3.476232 39 H 10.520376 4.305862 4.524069 4.585745 3.527387 40 H 13.934708 4.492636 6.144181 4.649093 6.449373 41 H 12.998069 5.792903 6.597533 6.122848 5.550073 42 H 11.814096 4.889317 3.590348 2.545345 6.820983 43 H 6.631977 5.145994 4.654046 5.368059 5.917953 44 H 11.022324 6.955344 4.763075 5.185874 7.106256 45 H 4.580462 6.837749 5.915663 7.074689 6.688172 46 H 4.597401 5.567246 4.465561 5.991589 3.809890 47 H 2.673269 8.950980 7.705384 9.117819 8.180210 48 H 2.674341 8.044096 6.679051 8.328938 6.072638 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977423 4.811926 0.000000 39 H 3.143799 4.689568 2.417419 0.000000 40 H 4.950457 6.148077 6.050198 4.949954 0.000000 41 H 4.505077 6.273575 4.772282 2.500857 4.298288 42 H 6.392278 7.163622 4.507816 5.346319 4.632103 43 H 6.816169 5.599046 6.648973 8.330255 9.345330 44 H 7.241571 8.324757 3.667312 4.655984 7.096518 45 H 7.994219 6.725763 7.455386 9.302778 11.180636 46 H 5.517934 4.926096 4.358884 5.995215 9.476993 47 H 9.725463 8.521601 8.815281 10.740890 13.282381 48 H 7.835129 7.203246 6.429987 8.063335 11.906454 41 42 43 44 45 41 H 0.000000 42 H 6.217321 0.000000 43 H 10.471574 7.594980 0.000000 44 H 5.780929 4.164694 9.283701 0.000000 45 H 11.649240 9.216750 2.258554 10.095788 0.000000 46 H 8.464616 7.965594 4.788850 7.408755 4.295500 47 H 13.195284 11.108134 4.705746 11.263756 2.454262 48 H 10.506721 10.117401 6.341170 8.951058 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758247 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7316041528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2490 1016. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3701. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 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 0.000000480 -0.000002306 -0.000001612 2 9 0.000000337 -0.000001750 -0.000000298 3 9 -0.000000174 0.000000983 0.000000258 4 8 -0.000000217 0.000001050 0.000000463 5 7 -0.000000076 -0.000000760 0.000002374 6 7 0.000000125 -0.000000140 -0.000001136 7 7 -0.000000089 0.000000303 0.000002758 8 7 0.000000005 -0.000000900 0.000004095 9 7 -0.000000397 0.000001829 -0.000000441 10 6 -0.000000002 0.000000031 0.000000139 11 6 0.000000101 -0.000000280 -0.000001188 12 6 0.000000170 -0.000001023 0.000001041 13 6 -0.000000064 0.000000292 0.000000134 14 6 -0.000000044 0.000000781 -0.000002077 15 6 0.000000207 -0.000000812 -0.000001196 16 6 0.000000049 -0.000000617 -0.000000109 17 6 -0.000000279 0.000001434 0.000000455 18 6 0.000000177 -0.000000880 -0.000001295 19 6 0.000000111 -0.000000398 -0.000000037 20 6 -0.000000359 0.000001682 0.000000485 21 6 0.000000077 -0.000001352 0.000003006 22 6 0.000000453 -0.000002059 -0.000001469 23 6 -0.000000131 0.000000766 0.000000206 24 6 0.000000125 -0.000000292 -0.000001073 25 6 -0.000000264 0.000000208 0.000003903 26 6 0.000000165 -0.000000955 -0.000001294 27 6 -0.000000193 0.000000886 -0.000000662 28 6 0.000000095 -0.000000462 -0.000000911 29 6 -0.000000446 0.000001463 -0.000000672 30 6 -0.000000246 0.000000778 -0.000000714 31 6 0.000000215 0.000001538 -0.000000821 32 1 0.000000259 -0.000001005 -0.000001495 33 1 0.000000151 -0.000001079 0.000001081 34 1 0.000000304 -0.000001856 0.000000740 35 1 -0.000000193 0.000001514 -0.000001802 36 1 -0.000000109 0.000001150 -0.000002047 37 1 0.000000039 0.000000526 -0.000003007 38 1 -0.000000274 0.000001156 0.000001373 39 1 -0.000000418 0.000002154 0.000000604 40 1 0.000000212 -0.000001131 -0.000000241 41 1 -0.000000503 0.000002594 0.000000659 42 1 0.000000303 -0.000002235 0.000002667 43 1 0.000000586 -0.000002790 -0.000001642 44 1 -0.000000359 0.000000880 0.000004586 45 1 0.000000423 -0.000001852 -0.000001629 46 1 -0.000000212 0.000001390 -0.000000538 47 1 0.000000277 -0.000000864 -0.000001324 48 1 -0.000000396 0.000002408 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004586 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000040 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -3.09D-11 DEPred=-1.84D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.38462097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71546 0.28454 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 -0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 -0.00000 0.00000 0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 -0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 -0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 -0.00000 0.00000 0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 -0.00000 0.00000 0.00000 2.04352 R43 2.61624 0.00000 -0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 -0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 -0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 -0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 -0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 -0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 -0.00000 0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 0.00000 1.90768 A14 1.92523 0.00000 -0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 -0.00000 0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 0.00000 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1.92752 A55 2.14395 -0.00000 -0.00000 0.00000 0.00000 2.14395 A56 2.21168 0.00000 -0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 0.00000 -0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 -0.00000 0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 -0.00000 0.00000 0.00000 2.07316 A66 2.00282 -0.00000 -0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 -0.00000 0.00000 -0.00000 0.00000 2.12280 A68 2.15755 0.00000 -0.00000 0.00000 0.00000 2.15755 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 -0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 -0.00000 -0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 -0.00000 -0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A77 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 0.00000 -0.00000 0.00000 0.00000 2.10040 A80 2.09171 -0.00000 0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 -0.00000 0.00000 0.00653 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 -0.00000 0.00000 0.00000 -0.00441 D4 3.13334 -0.00000 0.00000 0.00000 0.00000 3.13334 D5 -2.80375 0.00000 0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72375 -0.00000 0.00000 -0.00000 -0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 -0.00000 -0.00000 1.39851 D8 3.10328 0.00000 -0.00000 0.00000 -0.00000 3.10328 D9 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 -0.00000 -0.00000 0.00000 -0.00000 -0.98961 D11 1.09528 0.00000 -0.00000 0.00000 -0.00000 1.09528 D12 -3.12681 -0.00000 -0.00000 0.00000 -0.00000 -3.12681 D13 2.10344 -0.00000 -0.00000 0.00000 -0.00000 2.10344 D14 -2.09486 0.00000 -0.00000 0.00000 -0.00000 -2.09486 D15 -0.03376 -0.00000 -0.00000 0.00000 -0.00000 -0.03376 D16 -0.00620 0.00000 -0.00000 -0.00000 -0.00000 -0.00620 D17 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D18 -3.10328 -0.00000 0.00000 -0.00000 -0.00000 -3.10328 D19 0.04556 -0.00000 0.00000 -0.00000 0.00000 0.04556 D20 -0.00668 -0.00000 -0.00000 0.00000 -0.00000 -0.00668 D21 -3.12327 -0.00000 -0.00000 -0.00000 -0.00000 -3.12327 D22 0.00322 -0.00000 0.00000 -0.00000 0.00000 0.00322 D23 -3.13440 -0.00000 -0.00000 -0.00000 -0.00000 -3.13440 D24 0.00464 0.00000 -0.00000 0.00000 0.00000 0.00464 D25 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D26 0.00836 0.00000 -0.00000 0.00000 0.00000 0.00836 D27 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 0.00000 0.00000 -0.00000 0.00000 3.13856 D30 -0.91556 -0.00000 -0.00000 -0.00000 -0.00000 -0.91556 D31 1.25025 0.00000 -0.00000 -0.00000 -0.00000 1.25025 D32 -2.98394 -0.00000 -0.00000 -0.00000 -0.00000 -2.98394 D33 -2.98616 -0.00000 -0.00000 -0.00000 -0.00000 -2.98616 D34 -0.82035 -0.00000 -0.00000 -0.00000 -0.00000 -0.82035 D35 1.22865 -0.00000 -0.00000 -0.00000 -0.00000 1.22865 D36 1.18096 -0.00000 -0.00000 -0.00000 -0.00000 1.18096 D37 -2.93641 0.00000 -0.00000 -0.00000 -0.00000 -2.93641 D38 -0.88741 -0.00000 -0.00000 -0.00000 -0.00000 -0.88741 D39 1.16969 0.00000 0.00000 0.00000 0.00000 1.16969 D40 -0.91474 -0.00000 0.00000 0.00000 0.00000 -0.91474 D41 -3.01566 0.00000 0.00000 0.00000 0.00000 -3.01566 D42 -3.06226 0.00000 0.00000 0.00000 0.00000 -3.06226 D43 1.13650 -0.00000 0.00000 0.00000 0.00000 1.13650 D44 -0.96442 0.00000 0.00000 0.00000 0.00000 -0.96442 D45 -0.95673 0.00000 0.00000 0.00000 0.00000 -0.95673 D46 -3.04116 -0.00000 0.00000 -0.00000 0.00000 -3.04116 D47 1.14110 0.00000 0.00000 0.00000 0.00000 1.14110 D48 -3.09024 -0.00000 0.00000 0.00000 0.00000 -3.09024 D49 0.05674 -0.00000 -0.00000 0.00000 -0.00000 0.05674 D50 1.13268 -0.00000 0.00000 0.00000 0.00000 1.13268 D51 -2.00353 -0.00000 -0.00000 0.00000 0.00000 -2.00353 D52 -0.97995 0.00000 -0.00000 0.00000 0.00000 -0.97995 D53 2.16702 0.00000 -0.00000 0.00000 -0.00000 2.16702 D54 1.12570 -0.00000 -0.00000 0.00000 -0.00000 1.12570 D55 -0.97618 -0.00000 -0.00000 0.00000 -0.00000 -0.97618 D56 -3.06617 -0.00000 -0.00000 0.00000 -0.00000 -3.06617 D57 -1.06771 0.00000 -0.00000 0.00000 -0.00000 -1.06771 D58 3.11360 0.00000 -0.00000 0.00000 -0.00000 3.11360 D59 1.02361 0.00000 -0.00000 0.00000 -0.00000 1.02361 D60 -3.11752 -0.00000 -0.00000 0.00000 -0.00000 -3.11752 D61 1.06379 -0.00000 -0.00000 0.00000 -0.00000 1.06379 D62 -1.02620 -0.00000 -0.00000 0.00000 -0.00000 -1.02620 D63 1.92717 -0.00000 -0.00000 -0.00000 -0.00000 1.92717 D64 -1.24113 -0.00000 -0.00000 0.00000 -0.00000 -1.24113 D65 -2.17872 -0.00000 -0.00000 -0.00000 -0.00000 -2.17872 D66 0.93617 -0.00000 -0.00000 0.00000 -0.00000 0.93617 D67 -0.11113 -0.00000 -0.00000 -0.00000 -0.00000 -0.11113 D68 3.00376 -0.00000 -0.00000 0.00000 -0.00000 3.00376 D69 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D70 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D71 3.13620 0.00000 0.00000 0.00000 0.00000 3.13621 D72 -0.00475 0.00000 0.00000 -0.00000 0.00000 -0.00475 D73 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D74 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D75 0.00382 0.00000 -0.00000 0.00000 0.00000 0.00382 D76 -3.12921 -0.00000 -0.00000 0.00000 -0.00000 -3.12921 D77 -3.13881 -0.00000 -0.00000 -0.00000 -0.00000 -3.13881 D78 0.00290 -0.00000 -0.00000 -0.00000 -0.00000 0.00290 D79 0.00216 -0.00000 -0.00000 0.00000 -0.00000 0.00216 D80 -3.13932 -0.00000 -0.00000 0.00000 -0.00000 -3.13932 D81 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D84 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D86 -3.13559 0.00000 -0.00000 -0.00000 -0.00000 -3.13559 D87 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D88 0.00168 -0.00000 -0.00000 -0.00000 -0.00000 0.00168 D89 -3.04741 -0.00000 -0.00001 -0.00000 -0.00001 -3.04742 D90 0.09476 -0.00000 -0.00001 -0.00000 -0.00001 0.09475 D91 0.09867 -0.00000 -0.00001 -0.00000 -0.00001 0.09866 D92 -3.04234 -0.00000 -0.00001 -0.00000 -0.00001 -3.04235 D93 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D94 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D95 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D96 -3.14013 0.00000 -0.00000 0.00000 -0.00000 -3.14013 D97 3.14079 0.00000 0.00000 -0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 -0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 -0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 -0.00000 0.00000 3.13818 D101 -3.13667 -0.00000 -0.00000 0.00000 -0.00000 -3.13667 D102 0.01224 -0.00000 -0.00000 -0.00000 -0.00000 0.01224 D103 0.00435 0.00000 -0.00000 0.00000 -0.00000 0.00435 D104 -3.12993 -0.00000 -0.00000 -0.00000 -0.00000 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 -0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 -0.00000 0.00000 -0.00350 D108 3.14009 -0.00000 0.00000 -0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 -0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D111 3.13216 -0.00000 0.00000 0.00000 0.00000 3.13216 D112 -0.00596 0.00000 0.00000 -0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 0.00000 0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.610151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709252 2.571362 2 9 0 -3.564336 -1.101404 1.742711 3 9 0 -7.000649 -1.092418 -1.427764 4 8 0 -0.861641 0.273357 -1.259774 5 7 0 -2.120114 2.033933 0.719892 6 7 0 1.546560 -1.026230 0.237128 7 7 0 -1.816572 2.732728 -0.393754 8 7 0 -3.499050 3.732969 0.722402 9 7 0 8.638089 0.955642 -1.671418 10 6 0 -1.551100 -0.214855 -0.139020 11 6 0 -0.886719 -1.567958 0.262904 12 6 0 -1.421564 0.801588 1.018311 13 6 0 -3.028170 -0.455067 -0.473510 14 6 0 -0.802795 -2.519032 -0.932079 15 6 0 0.476097 -1.389248 0.874504 16 6 0 -3.962145 -0.883096 0.470029 17 6 0 -3.505822 -0.255398 -1.770192 18 6 0 2.646862 -0.972223 1.061824 19 6 0 -5.298107 -1.104238 0.181624 20 6 0 -4.838128 -0.464434 -2.111037 21 6 0 -3.125367 2.640804 1.368329 22 6 0 2.399013 -1.310548 2.369014 23 6 0 -5.713727 -0.885733 -1.123084 24 6 0 3.941212 -0.567678 0.495447 25 6 0 -2.673285 3.739751 -0.348509 26 6 0 5.121310 -0.598829 1.252647 27 6 0 4.005433 -0.137101 -0.837328 28 6 0 6.329452 -0.207818 0.701088 29 6 0 5.208919 0.255550 -1.400094 30 6 0 6.380275 0.223307 -0.632153 31 6 0 7.625046 0.627014 -1.205574 32 1 0 -1.531935 -2.012259 1.027354 33 1 0 -0.362469 1.029548 1.164194 34 1 0 -1.834816 0.404871 1.945673 35 1 0 -0.143708 -2.105423 -1.696726 36 1 0 -1.792602 -2.678727 -1.367369 37 1 0 -0.405873 -3.486440 -0.613733 38 1 0 -1.052410 1.228952 -1.322036 39 1 0 -2.797162 0.066068 -2.525139 40 1 0 -5.986650 -1.434931 0.949946 41 1 0 -5.197075 -0.306483 -3.121719 42 1 0 -3.540254 2.262324 2.292267 43 1 0 3.081811 -1.342819 3.205991 44 1 0 -2.693222 4.502192 -1.115108 45 1 0 5.103074 -0.937852 2.283192 46 1 0 3.093045 -0.114568 -1.422656 47 1 0 7.237071 -0.236521 1.294457 48 1 0 5.248671 0.588801 -2.431740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432248 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603961 4.267252 6.291343 0.000000 5 N 5.065611 3.600315 6.181110 2.932995 0.000000 6 N 2.560129 5.328572 8.708101 3.119146 4.800224 7 N 5.924157 4.724376 6.524996 2.776759 1.349319 8 N 7.146076 4.941301 6.337884 4.780572 2.188195 9 N 9.347202 12.836935 15.774158 9.533091 11.073392 10 C 3.855025 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361182 2.389480 3.834542 12 C 3.663262 2.955944 6.379399 2.404623 1.447652 13 C 5.009696 2.369991 4.134902 2.417160 2.905838 14 C 3.915621 4.097595 6.379211 2.812166 5.019345 15 C 1.747908 4.142672 7.828811 3.018102 4.299114 16 C 5.222579 1.351158 3.588586 3.733996 3.458983 17 C 6.249025 3.613811 3.609941 2.744413 3.655371 18 C 2.535927 6.249742 9.964285 4.387582 5.646056 19 C 6.528529 2.333015 2.342845 4.863911 4.498609 20 C 7.393880 4.108485 2.353237 4.132969 4.652268 21 C 5.946970 3.786420 6.064066 4.199546 1.341379 22 C 1.711330 5.999794 10.139860 5.129203 5.858981 23 C 7.487970 3.588757 1.338551 4.990482 4.983479 24 C 3.976784 7.627174 11.121979 5.182232 6.599881 25 C 7.065158 5.348266 6.575769 4.016011 2.087414 26 C 4.701655 8.713966 12.424578 6.547417 7.723567 27 C 4.970655 8.055302 11.063232 4.902585 6.682863 28 C 6.075740 9.988519 13.527976 7.469158 8.741909 29 C 6.288126 9.417460 12.283784 6.072207 7.834010 30 C 6.762372 10.309710 13.468974 7.269233 8.795624 31 C 8.187136 11.699661 14.728095 8.494225 10.032696 32 H 2.769454 2.339241 6.064697 3.302164 4.100263 33 H 3.272971 3.889420 7.435484 2.587782 2.072560 34 H 3.395204 2.302455 6.348841 3.352500 2.058586 35 H 4.378025 4.953632 6.936581 2.522885 5.184640 36 H 4.785779 3.911468 5.444610 3.097267 5.164599 37 H 3.825261 4.606204 7.062936 3.842026 5.932259 38 H 5.199029 4.597065 6.386038 0.976439 2.440790 39 H 6.456627 4.490666 4.496179 2.321715 3.855011 40 H 6.931662 2.570471 2.607492 5.836680 5.199619 41 H 8.349396 5.192342 2.596162 4.753846 5.450066 42 H 5.850890 3.408410 6.088289 4.873187 2.131038 43 H 2.446997 6.809607 11.099117 6.172996 6.681554 44 H 8.000505 6.350296 7.067627 4.610712 3.128576 45 H 4.433104 8.685786 12.660775 7.042546 7.965542 46 H 4.898830 7.437346 10.140951 3.977003 6.031882 47 H 6.776344 10.845245 14.520872 8.507244 9.645828 48 H 7.111681 9.897067 12.404850 6.229680 8.143721 6 7 8 9 10 6 N 0.000000 7 N 5.083152 0.000000 8 N 6.952959 2.253224 0.000000 9 N 7.606587 10.681311 12.678883 0.000000 10 C 3.224176 2.970456 4.485741 10.370047 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572244 2.424718 3.605066 10.414173 1.545752 13 C 4.664695 3.411212 4.380820 11.812141 1.533402 14 C 3.019100 5.375734 7.006755 10.087134 2.549144 15 C 1.297660 4.884209 6.485526 8.865571 2.552637 16 C 5.515483 4.292294 4.646096 12.912500 2.575000 17 C 5.490909 3.698248 4.703205 12.204547 2.546233 18 C 1.376119 5.980603 7.747663 6.861638 4.431536 19 C 6.845336 5.212912 5.189183 14.208956 3.864437 20 C 6.825960 4.722362 5.238291 13.557961 3.841314 21 C 6.045962 2.196891 1.322757 12.266162 3.592382 22 C 2.313537 6.461589 7.933193 7.770893 4.805639 23 C 7.387941 5.367774 5.444541 14.479847 4.329656 24 C 2.451807 6.695927 8.596777 5.392260 5.540083 25 C 6.392545 1.322913 1.352326 11.723844 4.116077 26 C 3.740694 7.870459 9.662104 4.830556 6.826802 27 C 2.826848 6.506030 8.586470 4.832318 5.600780 28 C 4.874538 8.729445 10.589132 3.508879 7.925208 29 C 4.211453 7.517091 9.613852 3.510407 6.892709 30 C 5.067721 8.575682 10.571358 2.591161 7.958760 31 C 6.462399 9.707587 11.709379 1.162439 9.276202 32 H 3.327737 4.961398 6.080312 10.932575 2.142769 33 H 2.954668 2.728084 4.164349 9.436960 2.158644 34 H 4.049800 3.300329 3.916926 11.093622 2.193285 35 H 2.785939 5.282416 7.155230 9.300039 2.825146 36 H 4.056496 5.498395 6.956217 11.049905 2.763663 37 H 3.254011 6.380949 7.966986 10.131339 3.498595 38 H 3.777762 1.925355 4.054118 9.700647 1.932045 39 H 5.262238 3.551821 4.948265 11.501529 2.706502 40 H 7.577888 6.046855 5.739959 15.048900 4.727424 41 H 7.568124 5.301547 5.829042 13.968110 4.711478 42 H 6.396394 3.225999 2.151504 12.873627 4.000538 43 H 3.357286 7.318634 8.674075 7.742368 5.824540 44 H 7.097024 2.102349 2.148838 11.886384 4.950528 45 H 4.104021 8.277724 9.912073 5.632104 7.118137 46 H 2.444919 5.768022 7.928464 5.652853 4.819322 47 H 5.841533 9.676515 11.460732 3.490060 8.904340 48 H 4.841159 7.659469 9.816162 3.492967 7.220756 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824093 4.485285 17 C 3.565949 3.638282 1.396210 3.623925 4.912811 18 C 3.671426 4.438513 5.901753 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842500 5.822606 20 C 4.739936 4.802971 2.440806 4.679234 6.165203 21 C 4.893586 2.531437 3.603642 6.108202 5.427313 22 C 3.911266 4.569719 6.185960 4.754916 2.436670 23 C 5.068175 5.084809 2.796362 5.178939 6.523634 24 C 4.935946 5.559465 7.037318 5.324586 3.581297 25 C 5.633597 3.473874 4.211659 6.558327 6.141742 26 C 6.165649 6.695170 8.331525 6.599638 4.727131 27 C 5.214501 5.811784 7.050180 5.366715 4.117579 28 C 7.356298 7.822902 9.434294 7.673193 5.973912 29 C 6.576287 7.078852 8.319445 6.637623 5.502614 30 C 7.537835 7.995444 9.434203 7.694599 6.303147 31 C 8.912041 9.317580 10.733025 9.000050 7.713593 32 H 1.094573 2.816026 2.629859 2.151243 2.108007 33 H 2.798964 1.093128 3.462963 4.144957 2.576371 34 H 2.760915 1.090029 2.831260 4.230335 3.115539 35 H 2.163581 4.177925 3.541193 1.090941 2.740126 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010651 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743808 39 H 3.754066 3.871601 2.129349 3.632916 4.938597 40 H 5.147719 5.083965 3.426217 5.620467 6.463348 41 H 5.623714 5.711580 3.426257 5.385127 7.023323 42 H 5.082384 2.871508 3.911006 6.383687 5.610268 43 H 4.945875 5.446542 7.187398 5.796314 3.496817 44 H 6.481442 4.456799 5.009816 7.273569 6.979414 45 H 6.352655 6.869970 8.599396 6.907777 4.857683 46 H 4.559822 5.213383 6.203716 4.604311 3.708122 47 H 8.296553 8.725015 10.418667 8.649090 6.871383 48 H 7.039583 7.512667 8.569155 6.966193 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636048 6.810996 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731623 4.287545 6.816637 4.489366 4.968102 22 C 6.652307 7.287897 1.372822 8.004554 8.553536 23 C 2.367712 2.385564 8.641803 1.386632 1.385719 24 C 7.909689 7.790312 1.469619 9.260205 9.158670 25 C 4.868457 4.321517 7.245391 5.534886 5.046605 26 C 9.121538 9.147837 2.509727 10.486505 10.512985 27 C 8.108513 7.569887 2.479904 9.409010 8.940808 28 C 10.316315 10.141110 3.778348 11.673626 11.519060 29 C 9.428801 8.737548 3.759335 10.712070 10.097869 30 C 10.459664 9.962891 4.270505 11.781732 11.336342 31 C 11.804705 11.180056 5.699207 13.112186 12.543597 32 H 2.737068 3.848254 4.306414 3.965327 4.814164 33 H 4.134940 4.488025 3.615749 5.466169 5.743748 34 H 2.891697 4.127453 4.771060 4.169372 5.121764 35 H 4.557342 3.838203 4.084241 5.576593 4.990198 36 H 3.362624 2.994982 5.340597 4.143303 3.838146 37 H 4.538613 4.624578 4.295109 5.499221 5.569500 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149059 40 H 2.152548 3.865870 8.646626 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659537 4.779506 7.089196 4.344951 5.339361 43 H 7.570610 8.327172 2.219003 8.912168 9.579550 44 H 5.755359 4.870741 7.951400 6.316565 5.500897 45 H 9.244931 9.539851 2.743338 10.612674 10.879379 46 H 7.344971 6.609513 2.665950 8.600267 7.968675 47 H 11.248118 11.171489 4.654610 12.614357 12.548297 48 H 9.768617 8.819947 4.627223 10.996844 10.146707 21 22 23 24 25 21 C 0.000000 22 C 6.865372 0.000000 23 C 5.034204 8.842611 0.000000 24 C 7.809790 2.537812 9.794828 0.000000 25 C 2.087964 7.656282 5.589218 7.938374 0.000000 26 C 8.860942 3.027164 11.096146 1.402481 9.063260 27 C 7.964295 3.773354 9.752137 1.402074 7.737842 28 C 9.897144 4.409801 12.199399 2.423939 9.886062 29 C 9.100216 4.955241 10.985602 2.424430 8.681856 30 C 10.010167 5.216336 12.154664 2.801101 9.716623 31 C 11.236179 6.621423 13.424532 4.229822 10.792558 32 H 4.930141 4.212458 4.835373 5.685514 6.023396 33 H 3.204906 3.814896 6.126655 4.638968 3.869540 34 H 2.645420 4.587722 5.111642 6.034195 4.133730 35 H 6.388390 4.860813 5.730778 4.884348 6.510185 36 H 6.128435 5.779456 4.318533 6.387741 6.558242 37 H 6.990518 4.636666 5.932658 5.352251 7.578215 38 H 3.678116 5.655549 5.122436 5.609580 3.143103 39 H 4.679324 7.269666 3.373134 7.411563 4.271886 40 H 4.997359 8.505796 2.161842 9.976028 6.280264 41 H 5.756649 9.426391 2.144062 9.831602 5.516541 42 H 1.081221 6.931537 5.128243 8.198159 3.147717 43 H 7.601008 1.080640 9.813832 2.947280 8.460976 44 H 3.133524 8.476905 6.176832 8.503716 1.081383 45 H 9.019479 2.730973 11.340574 2.164021 9.448682 46 H 7.351893 4.035940 8.845545 2.145650 7.018556 47 H 10.754747 5.070997 13.190494 3.407457 10.803945 48 H 9.422089 5.897061 11.138267 3.408126 8.776430 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805454 6.136424 8.072413 7.514956 8.387775 33 H 5.721126 4.944263 6.821096 6.181829 7.024349 34 H 7.062251 6.492099 8.281283 7.799401 8.611961 35 H 6.220052 4.672069 7.159066 5.857713 7.008470 36 H 7.680667 6.352796 8.737944 7.591597 8.703922 37 H 6.509333 5.543256 7.605440 6.793139 7.733974 38 H 6.934307 5.261447 7.787762 6.337022 7.532069 39 H 8.798634 7.011796 9.683937 8.086963 9.371951 40 H 11.143495 10.233300 12.379584 11.563787 12.577504 41 H 11.211138 9.483316 12.144316 10.562414 11.853845 42 H 9.180943 8.514048 10.297794 9.706117 10.541666 43 H 2.920382 4.319174 4.255577 5.319341 5.297543 44 H 9.627752 8.153048 10.338831 8.975468 10.043428 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341357 3.261742 0.000000 34 H 9.973399 2.603376 1.780094 0.000000 35 H 8.249908 3.058834 4.249795 4.735873 0.000000 36 H 9.982294 2.499365 4.712260 4.526213 1.776515 37 H 9.042479 2.476770 4.853561 4.871831 1.774489 38 H 8.699088 4.031753 2.587879 3.459652 3.476232 39 H 10.520377 4.305862 4.524069 4.585745 3.527387 40 H 13.934710 4.492637 6.144181 4.649093 6.449372 41 H 12.998070 5.792904 6.597533 6.122849 5.550072 42 H 11.814104 4.889316 3.590348 2.545345 6.820983 43 H 6.631978 5.145994 4.654044 5.368058 5.917954 44 H 11.022334 6.955344 4.763075 5.185874 7.106256 45 H 4.580462 6.837750 5.915656 7.074684 6.688176 46 H 4.597401 5.567245 4.465576 5.991600 3.809881 47 H 2.673270 8.950980 7.705382 9.117818 8.180212 48 H 2.674341 8.044095 6.679064 8.328948 6.072631 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977423 4.811926 0.000000 39 H 3.143799 4.689568 2.417419 0.000000 40 H 4.950456 6.148077 6.050198 4.949954 0.000000 41 H 4.505077 6.273575 4.772281 2.500857 4.298288 42 H 6.392277 7.163621 4.507816 5.346319 4.632103 43 H 6.816170 5.599048 6.648971 8.330254 9.345330 44 H 7.241571 8.324758 3.667313 4.655984 7.096517 45 H 7.994223 6.725769 7.455381 9.302776 11.180636 46 H 5.517927 4.926084 4.358896 5.995218 9.476996 47 H 9.725465 8.521604 8.815279 10.740889 13.282382 48 H 7.835123 7.203236 6.429997 8.063337 11.906457 41 42 43 44 45 41 H 0.000000 42 H 6.217320 0.000000 43 H 10.471574 7.594978 0.000000 44 H 5.780928 4.164694 9.283699 0.000000 45 H 11.649239 9.216742 2.258553 10.095780 0.000000 46 H 8.464617 7.965609 4.788851 7.408775 4.295500 47 H 13.195283 11.108131 4.705746 11.263753 2.454262 48 H 10.506722 10.117417 6.341171 8.951079 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758247 0.0625999 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7314954472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3135. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3448 3150. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3135. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2540 2085. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002317 -0.000001605 2 9 0.000000343 -0.000001743 -0.000000323 3 9 -0.000000183 0.000000984 0.000000256 4 8 -0.000000227 0.000001102 0.000000453 5 7 0.000000014 -0.000000758 0.000002244 6 7 0.000000166 -0.000000127 -0.000001109 7 7 -0.000000209 0.000000239 0.000002916 8 7 -0.000000119 -0.000000724 0.000004076 9 7 -0.000000299 0.000001864 -0.000000486 10 6 0.000000011 0.000000074 0.000000150 11 6 0.000000076 -0.000000281 -0.000001212 12 6 0.000000115 -0.000000940 0.000001046 13 6 -0.000000055 0.000000284 0.000000148 14 6 -0.000000034 0.000000775 -0.000002087 15 6 0.000000186 -0.000000818 -0.000001215 16 6 0.000000073 -0.000000623 -0.000000054 17 6 -0.000000281 0.000001441 0.000000424 18 6 0.000000143 -0.000000902 -0.000001268 19 6 0.000000110 -0.000000402 -0.000000011 20 6 -0.000000349 0.000001685 0.000000467 21 6 0.000000229 -0.000001491 0.000002976 22 6 0.000000484 -0.000002046 -0.000001491 23 6 -0.000000164 0.000000764 0.000000172 24 6 0.000000126 -0.000000291 -0.000001083 25 6 -0.000000156 0.000000153 0.000003845 26 6 0.000000232 -0.000000944 -0.000001321 27 6 -0.000000123 0.000000916 -0.000000695 28 6 0.000000146 -0.000000379 -0.000001175 29 6 -0.000000212 0.000001478 -0.000000532 30 6 -0.000000138 0.000000820 -0.000000768 31 6 -0.000000299 0.000001369 -0.000000582 32 1 0.000000241 -0.000001010 -0.000001478 33 1 0.000000140 -0.000001099 0.000001076 34 1 0.000000311 -0.000001874 0.000000738 35 1 -0.000000194 0.000001517 -0.000001795 36 1 -0.000000114 0.000001151 -0.000002046 37 1 0.000000040 0.000000520 -0.000003000 38 1 -0.000000265 0.000001108 0.000001385 39 1 -0.000000416 0.000002145 0.000000609 40 1 0.000000208 -0.000001129 -0.000000234 41 1 -0.000000502 0.000002589 0.000000660 42 1 0.000000267 -0.000002233 0.000002720 43 1 0.000000577 -0.000002790 -0.000001655 44 1 -0.000000381 0.000000892 0.000004596 45 1 0.000000420 -0.000001886 -0.000001624 46 1 -0.000000227 0.000001412 -0.000000527 47 1 0.000000224 -0.000000896 -0.000001345 48 1 -0.000000424 0.000002416 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004596 RMS 0.000001253 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 0.000000021 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= -2.73D-11 DEPred=-2.61D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.00283308D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 -0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 -0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 -0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12280 0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 -0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 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0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.045276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709273 2.571363 2 9 0 -3.564333 -1.101386 1.742719 3 9 0 -7.000656 -1.092417 -1.427745 4 8 0 -0.861640 0.273333 -1.259787 5 7 0 -2.120097 2.033934 0.719868 6 7 0 1.546554 -1.026233 0.237133 7 7 0 -1.816556 2.732716 -0.393787 8 7 0 -3.499013 3.732987 0.722374 9 7 0 8.638072 0.955693 -1.671400 10 6 0 -1.551098 -0.214864 -0.139026 11 6 0 -0.886724 -1.567967 0.262910 12 6 0 -1.421555 0.801588 1.018295 13 6 0 -3.028171 -0.455073 -0.473509 14 6 0 -0.802804 -2.519052 -0.932064 15 6 0 0.476093 -1.389258 0.874509 16 6 0 -3.962145 -0.883089 0.470037 17 6 0 -3.505826 -0.255415 -1.770191 18 6 0 2.646858 -0.972232 1.061826 19 6 0 -5.298109 -1.104227 0.181638 20 6 0 -4.838134 -0.464449 -2.111031 21 6 0 -3.125338 2.640823 1.368308 22 6 0 2.399013 -1.310567 2.369015 23 6 0 -5.713732 -0.885734 -1.123072 24 6 0 3.941206 -0.567677 0.495451 25 6 0 -2.673256 3.739749 -0.348544 26 6 0 5.121315 -0.598888 1.252631 27 6 0 4.005413 -0.137029 -0.837302 28 6 0 6.329454 -0.207863 0.701076 29 6 0 5.208895 0.255635 -1.400065 30 6 0 6.380262 0.223334 -0.632142 31 6 0 7.625030 0.627054 -1.205560 32 1 0 -1.531942 -2.012257 1.027364 33 1 0 -0.362458 1.029542 1.164175 34 1 0 -1.834807 0.404880 1.945661 35 1 0 -0.143712 -2.105455 -1.696713 36 1 0 -1.792611 -2.678744 -1.367355 37 1 0 -0.405890 -3.486461 -0.613707 38 1 0 -1.052406 1.228929 -1.322057 39 1 0 -2.797167 0.066040 -2.525144 40 1 0 -5.986651 -1.434910 0.949965 41 1 0 -5.197083 -0.306507 -3.121714 42 1 0 -3.540222 2.262356 2.292252 43 1 0 3.081812 -1.342839 3.205990 44 1 0 -2.693192 4.502183 -1.115150 45 1 0 5.103089 -0.937972 2.283157 46 1 0 3.093016 -0.114452 -1.422615 47 1 0 7.237081 -0.236613 1.294428 48 1 0 5.248637 0.588942 -2.431693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603971 4.267253 6.291343 0.000000 5 N 5.065628 3.600316 6.181114 2.932996 0.000000 6 N 2.560129 5.328565 8.708099 3.119140 4.800206 7 N 5.924174 4.724376 6.524999 2.776758 1.349319 8 N 7.146092 4.941309 6.337904 4.780576 2.188195 9 N 9.347200 12.836919 15.774154 9.533078 11.073344 10 C 3.855034 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094693 6.361181 2.389481 3.834542 12 C 3.663278 2.955944 6.379400 2.404624 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905840 14 C 3.915612 4.097596 6.379213 2.812166 5.019346 15 C 1.747907 4.142669 7.828810 3.018105 4.299112 16 C 5.222582 1.351158 3.588585 3.733997 3.458985 17 C 6.249030 3.613811 3.609941 2.744414 3.655375 18 C 2.535926 6.249735 9.964283 4.387582 5.646045 19 C 6.528529 2.333015 2.342845 4.863911 4.498612 20 C 7.393883 4.108485 2.353237 4.132970 4.652272 21 C 5.946985 3.786427 6.064081 4.199550 1.341379 22 C 1.711330 5.999792 10.139859 5.129210 5.858987 23 C 7.487971 3.588757 1.338550 4.990483 4.983483 24 C 3.976784 7.627164 11.121977 5.182228 6.599858 25 C 7.065175 5.348270 6.575781 4.016013 2.087413 26 C 4.701655 8.713964 12.424579 6.547424 7.723576 27 C 4.970653 8.055281 11.063224 4.902560 6.682793 28 C 6.075740 9.988515 13.527976 7.469161 8.741906 29 C 6.288125 9.417438 12.283776 6.072182 7.833938 30 C 6.762371 10.309696 13.468970 7.269222 8.795584 31 C 8.187135 11.699646 14.728090 8.494212 10.032651 32 H 2.769453 2.339238 6.064693 3.302164 4.100262 33 H 3.272988 3.889418 7.435485 2.587784 2.072561 34 H 3.395219 2.302452 6.348839 3.352500 2.058586 35 H 4.378016 4.953635 6.936589 2.522887 5.184642 36 H 4.785773 3.911473 5.444613 3.097262 5.164599 37 H 3.825246 4.606201 7.062934 3.842027 5.932258 38 H 5.199044 4.597064 6.386039 0.976439 2.440790 39 H 6.456633 4.490666 4.496179 2.321715 3.855014 40 H 6.931661 2.570471 2.607491 5.836680 5.199622 41 H 8.349399 5.192342 2.596162 4.753846 5.450070 42 H 5.850903 3.408420 6.088307 4.873191 2.131038 43 H 2.446998 6.809605 11.099116 6.173005 6.681561 44 H 8.000521 6.350299 7.067639 4.610713 3.128575 45 H 4.433103 8.685792 12.660778 7.042564 7.965583 46 H 4.898828 7.437316 10.140939 3.976958 6.031778 47 H 6.776344 10.845246 14.520874 8.507253 9.645843 48 H 7.111680 9.897039 12.404840 6.229644 8.143622 6 7 8 9 10 6 N 0.000000 7 N 5.083135 0.000000 8 N 6.952940 2.253224 0.000000 9 N 7.606587 10.681261 12.678815 0.000000 10 C 3.224168 2.970455 4.485745 10.370032 0.000000 11 C 2.492986 4.448788 5.927501 10.041522 1.560074 12 C 3.572228 2.424718 3.605066 10.414139 1.545752 13 C 4.664691 3.411212 4.380831 11.812130 1.533402 14 C 3.019108 5.375733 7.006761 10.087150 2.549144 15 C 1.297660 4.884208 6.485523 8.865571 2.552638 16 C 5.515478 4.292294 4.646108 12.912487 2.575000 17 C 5.490906 3.698250 4.703220 12.204540 2.546234 18 C 1.376119 5.980595 7.747648 6.861637 4.431533 19 C 6.845331 5.212913 5.189198 14.208946 3.864438 20 C 6.825959 4.722364 5.238310 13.557957 3.841315 21 C 6.045943 2.196891 1.322757 12.266103 3.592386 22 C 2.313537 6.461597 7.933195 7.770891 4.805644 23 C 7.387939 5.367776 5.444560 14.479841 4.329657 24 C 2.451807 6.695906 8.596747 5.392259 5.540076 25 C 6.392527 1.322913 1.352326 11.723782 4.116079 26 C 3.740692 7.870472 9.662110 4.830555 6.826806 27 C 2.826850 6.505956 8.586386 4.832318 5.600755 28 C 4.874537 8.729445 10.589123 3.508878 7.925208 29 C 4.211454 7.517013 9.613761 3.510407 6.892685 30 C 5.067721 8.575642 10.571304 2.591161 7.958747 31 C 6.462399 9.707540 11.709316 1.162439 9.276188 32 H 3.327739 4.961396 6.080314 10.932577 2.142768 33 H 2.954647 2.728086 4.164347 9.436921 2.158644 34 H 4.049785 3.300329 3.916926 11.093589 2.193284 35 H 2.785943 5.282417 7.155238 9.300054 2.825148 36 H 4.056500 5.498391 6.956225 11.049920 2.763661 37 H 3.254026 6.380949 7.966991 10.131372 3.498595 38 H 3.777753 1.925354 4.054120 9.700621 1.932044 39 H 5.262237 3.551823 4.948279 11.501523 2.706502 40 H 7.577884 6.046857 5.739974 15.048889 4.727425 41 H 7.568124 5.301550 5.829062 13.968109 4.711479 42 H 6.396375 3.225999 2.151504 12.873567 4.000543 43 H 3.357286 7.318644 8.674078 7.742364 5.824545 44 H 7.097006 2.102348 2.148839 11.886317 4.950529 45 H 4.104016 8.277769 9.912117 5.632104 7.118150 46 H 2.444923 5.767907 7.928343 5.652853 4.819282 47 H 5.841531 9.676535 11.460746 3.490058 8.904345 48 H 4.841162 7.659359 9.816035 3.492967 7.220722 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824095 4.485283 17 C 3.565948 3.638283 1.396210 3.623926 4.912812 18 C 3.671426 4.438503 5.901750 4.274157 2.218382 19 C 4.436437 4.399977 2.450150 4.842502 5.822604 20 C 4.739935 4.802973 2.440806 4.679236 6.165203 21 C 4.893588 2.531437 3.603652 6.108207 5.427310 22 C 3.911266 4.569724 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523634 24 C 4.935946 5.559447 7.037313 5.324593 3.581297 25 C 5.633598 3.473873 4.211664 6.558330 6.141741 26 C 6.165646 6.695176 8.331528 6.599629 4.727129 27 C 5.214504 5.811731 7.050163 5.366745 4.117581 28 C 7.356296 7.822899 9.434294 7.673190 5.973910 29 C 6.576290 7.078799 8.319427 6.637653 5.502616 30 C 7.537836 7.995415 9.434193 7.694613 6.303147 31 C 8.912041 9.317547 10.733014 9.000065 7.713592 32 H 1.094573 2.816024 2.629856 2.151243 2.108008 33 H 2.798961 1.093128 3.462964 4.144954 2.576367 34 H 2.760913 1.090029 2.831258 4.230333 3.115536 35 H 2.163581 4.177925 3.541199 1.090941 2.740124 36 H 2.170765 4.235767 2.696345 1.093023 3.440312 37 H 2.163395 4.699188 4.010651 1.093055 2.718628 38 H 3.219036 2.407517 2.731217 3.776474 3.743810 39 H 3.754066 3.871602 2.129349 3.632917 4.938599 40 H 5.147718 5.083965 3.426217 5.620469 6.463346 41 H 5.623713 5.711582 3.426258 5.385129 7.023324 42 H 5.082386 2.871508 3.911017 6.383693 5.610264 43 H 4.945876 5.446548 7.187401 5.796310 3.496817 44 H 6.481442 4.456799 5.009821 7.273571 6.979412 45 H 6.352649 6.870001 8.599406 6.907751 4.857679 46 H 4.559828 5.213302 6.203688 4.604362 3.708125 47 H 8.296551 8.725027 10.418672 8.649078 6.871382 48 H 7.039588 7.512596 8.569131 6.966236 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731634 4.287557 6.816622 4.489379 4.968117 22 C 6.652306 7.287901 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386633 1.385719 24 C 7.909683 7.790310 1.469619 9.260199 9.158668 25 C 4.868464 4.321527 7.245380 5.534894 5.046616 26 C 9.121538 9.147841 2.509727 10.486505 10.512988 27 C 8.108496 7.569875 2.479904 9.408997 8.940800 28 C 10.316313 10.141112 3.778348 11.673624 11.519062 29 C 9.428783 8.737536 3.759335 10.712056 10.097861 30 C 10.459653 9.962886 4.270505 11.781723 11.336338 31 C 11.804693 11.180050 5.699206 13.112176 12.543592 32 H 2.737065 3.848251 4.306415 3.965322 4.814161 33 H 4.134940 4.488027 3.615737 5.466168 5.743750 34 H 2.891694 4.127452 4.771051 4.169369 5.121763 35 H 4.557347 3.838210 4.084240 5.576600 4.990206 36 H 3.362627 2.994980 5.340598 4.143307 3.838146 37 H 4.538611 4.624577 4.295117 5.499219 5.569499 38 H 4.017313 2.902305 4.920626 5.072545 4.221581 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659550 4.779519 7.089179 4.344968 5.339377 43 H 7.570610 8.327176 2.219003 8.912167 9.579553 44 H 5.755364 4.870749 7.951388 6.316573 5.500908 45 H 9.244938 9.539860 2.743336 10.612678 10.879385 46 H 7.344946 6.609493 2.665949 8.600247 7.968661 47 H 11.248121 11.171496 4.654610 12.614359 12.548302 48 H 9.768593 8.819929 4.627223 10.996825 10.146694 21 22 23 24 25 21 C 0.000000 22 C 6.865373 0.000000 23 C 5.034219 8.842611 0.000000 24 C 7.809762 2.537811 9.794825 0.000000 25 C 2.087964 7.656287 5.589229 7.938347 0.000000 26 C 8.860947 3.027165 11.096147 1.402481 9.063271 27 C 7.964219 3.773351 9.752128 1.402074 7.737759 28 C 9.897136 4.409801 12.199399 2.423938 9.886058 29 C 9.100135 4.955239 10.985592 2.424430 8.681766 30 C 10.010119 5.216334 12.154659 2.801100 9.716574 31 C 11.236123 6.621421 13.424526 4.229821 10.792500 32 H 4.930143 4.212458 4.835369 5.685515 6.023396 33 H 3.204903 3.814901 6.126656 4.638946 3.869539 34 H 2.645420 4.587725 5.111640 6.034178 4.133730 35 H 6.388396 4.860807 5.730786 4.884352 6.510190 36 H 6.128442 5.779453 4.318535 6.387746 6.558244 37 H 6.990521 4.636661 5.932656 5.352268 7.578217 38 H 3.678118 5.655558 5.122437 5.609571 3.143104 39 H 4.679334 7.269671 3.373134 7.411562 4.271895 40 H 4.997372 8.505794 2.161842 9.976022 6.280271 41 H 5.756664 9.426394 2.144062 9.831603 5.516554 42 H 1.081221 6.931535 5.128260 8.198130 3.147717 43 H 7.601010 1.080640 9.813833 2.947279 8.460983 44 H 3.133524 8.476911 6.176842 8.503690 1.081383 45 H 9.019519 2.730976 11.340579 2.164020 9.448729 46 H 7.351783 4.035937 8.845530 2.145650 7.018433 47 H 10.754758 5.070998 13.190498 3.407457 10.803963 48 H 9.421978 5.897058 11.138254 3.408125 8.776303 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136429 8.072412 7.514961 8.387777 33 H 5.721134 4.944198 6.821093 6.181766 7.024315 34 H 7.062257 6.492051 8.281281 7.799353 8.611933 35 H 6.220039 4.672101 7.159059 5.857743 7.008481 36 H 7.680658 6.352822 8.737940 7.591623 8.703933 37 H 6.509324 5.543309 7.605440 6.793192 7.734002 38 H 6.934318 5.261402 7.787765 6.336977 7.532048 39 H 8.798640 7.011785 9.683941 8.086951 9.371947 40 H 11.143494 10.233287 12.379581 11.563773 12.577495 41 H 11.211143 9.483311 12.144320 10.562408 11.853844 42 H 9.180944 8.513974 10.297782 9.706038 10.541617 43 H 2.920384 4.319169 4.255577 5.319337 5.297539 44 H 9.627763 8.152962 10.338827 8.975373 10.043376 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341319 3.261740 0.000000 34 H 9.973369 2.603373 1.780094 0.000000 35 H 8.249921 3.058834 4.249793 4.735872 0.000000 36 H 9.982307 2.499367 4.712257 4.526212 1.776515 37 H 9.042510 2.476769 4.853558 4.871828 1.774490 38 H 8.699064 4.031752 2.587882 3.459652 3.476235 39 H 10.520372 4.305859 4.524071 4.585744 3.527394 40 H 13.934700 4.492634 6.144181 4.649091 6.449378 41 H 12.998068 5.792900 6.597535 6.122848 5.550081 42 H 11.814049 4.889320 3.590344 2.545344 6.820989 43 H 6.631974 5.145994 4.654051 5.368063 5.917946 44 H 11.022273 6.955344 4.763075 5.185873 7.106261 45 H 4.580463 6.837744 5.915694 7.074713 6.688147 46 H 4.597401 5.567252 4.465479 5.991530 3.809939 47 H 2.673269 8.950978 7.705395 9.117828 8.180196 48 H 2.674341 8.044101 6.678981 8.328883 6.072677 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811927 0.000000 39 H 3.143794 4.689568 2.417420 0.000000 40 H 4.950461 6.148075 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772283 2.500857 4.298288 42 H 6.392287 7.163625 4.507819 5.346330 4.632119 43 H 6.816167 5.599042 6.648982 8.330260 9.345328 44 H 7.241572 8.324760 3.667313 4.655992 7.096524 45 H 7.994198 6.725732 7.455410 9.302786 11.180639 46 H 5.517970 4.926166 4.358819 5.995198 9.476977 47 H 9.725453 8.521591 8.815294 10.740897 13.282382 48 H 7.835162 7.203309 6.429931 8.063319 11.906439 41 42 43 44 45 41 H 0.000000 42 H 6.217337 0.000000 43 H 10.471577 7.594977 0.000000 44 H 5.780941 4.164694 9.283707 0.000000 45 H 11.649246 9.216778 2.258561 10.095829 0.000000 46 H 8.464607 7.965507 4.788845 7.408648 4.295500 47 H 13.195289 11.108139 4.705748 11.263773 2.454264 48 H 10.506714 10.117313 6.341165 8.950944 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758240 0.0626002 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318733800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3265 562. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3146. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3381 2814. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000552 -0.000002391 -0.000001671 2 9 0.000000299 -0.000001766 -0.000000244 3 9 -0.000000311 0.000000963 0.000000187 4 8 -0.000000265 0.000001086 0.000000512 5 7 -0.000000064 -0.000000885 0.000002649 6 7 -0.000000219 -0.000000386 -0.000001048 7 7 -0.000000101 0.000000415 0.000002733 8 7 0.000000152 -0.000001164 0.000003987 9 7 -0.000000453 0.000001811 -0.000000450 10 6 -0.000000155 -0.000000127 0.000000262 11 6 0.000000197 -0.000000290 -0.000001242 12 6 0.000000185 -0.000001253 0.000000918 13 6 -0.000000053 0.000000314 0.000000204 14 6 -0.000000077 0.000000890 -0.000001996 15 6 0.000000201 -0.000000608 -0.000001330 16 6 0.000000260 -0.000000502 -0.000000245 17 6 -0.000000182 0.000001448 0.000000540 18 6 0.000000420 -0.000000804 -0.000001193 19 6 -0.000000092 -0.000000424 -0.000000163 20 6 -0.000000329 0.000001706 0.000000382 21 6 -0.000000000 -0.000001113 0.000002865 22 6 0.000000320 -0.000002049 -0.000001424 23 6 0.000000003 0.000000744 0.000000475 24 6 0.000000152 -0.000000340 -0.000001091 25 6 -0.000000397 0.000000426 0.000003892 26 6 0.000000281 -0.000000864 -0.000001375 27 6 -0.000000110 0.000000887 -0.000000697 28 6 0.000000021 -0.000000363 -0.000001300 29 6 -0.000000105 0.000001455 -0.000000494 30 6 -0.000000118 0.000000819 -0.000000767 31 6 -0.000000125 0.000001424 -0.000000606 32 1 0.000000325 -0.000001066 -0.000001502 33 1 0.000000170 -0.000001026 0.000001049 34 1 0.000000309 -0.000001802 0.000000782 35 1 -0.000000201 0.000001482 -0.000001814 36 1 -0.000000105 0.000001118 -0.000002062 37 1 0.000000071 0.000000509 -0.000003058 38 1 -0.000000269 0.000001176 0.000001350 39 1 -0.000000436 0.000002173 0.000000556 40 1 0.000000264 -0.000001126 -0.000000213 41 1 -0.000000495 0.000002601 0.000000649 42 1 0.000000349 -0.000002231 0.000002664 43 1 0.000000621 -0.000002782 -0.000001609 44 1 -0.000000382 0.000000883 0.000004618 45 1 0.000000409 -0.000001862 -0.000001544 46 1 -0.000000273 0.000001392 -0.000000581 47 1 0.000000198 -0.000000879 -0.000001306 48 1 -0.000000440 0.000002382 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004618 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000060 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= 8.05D-11 DEPred=-1.05D-11 R=-7.70D+00 Trust test=-7.70D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-5.29468254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33993 0.66007 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 3.30307 -0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 -0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 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0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 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 0.000027 0.000004 NO Predicted change in Energy=-2.329528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709256 2.571363 2 9 0 -3.564336 -1.101398 1.742714 3 9 0 -7.000651 -1.092419 -1.427759 4 8 0 -0.861641 0.273350 -1.259777 5 7 0 -2.120110 2.033933 0.719885 6 7 0 1.546558 -1.026231 0.237130 7 7 0 -1.816568 2.732725 -0.393764 8 7 0 -3.499042 3.732973 0.722392 9 7 0 8.638085 0.955655 -1.671413 10 6 0 -1.551099 -0.214857 -0.139021 11 6 0 -0.886720 -1.567960 0.262906 12 6 0 -1.421562 0.801589 1.018306 13 6 0 -3.028170 -0.455069 -0.473509 14 6 0 -0.802796 -2.519037 -0.932075 15 6 0 0.476096 -1.389250 0.874506 16 6 0 -3.962145 -0.883093 0.470032 17 6 0 -3.505823 -0.255403 -1.770191 18 6 0 2.646861 -0.972225 1.061824 19 6 0 -5.298107 -1.104235 0.181629 20 6 0 -4.838129 -0.464439 -2.111036 21 6 0 -3.125360 2.640809 1.368322 22 6 0 2.399013 -1.310551 2.369015 23 6 0 -5.713728 -0.885734 -1.123081 24 6 0 3.941211 -0.567678 0.495448 25 6 0 -2.673278 3.739750 -0.348520 26 6 0 5.121313 -0.598850 1.252641 27 6 0 4.005427 -0.137077 -0.837320 28 6 0 6.329454 -0.207836 0.701083 29 6 0 5.208912 0.255578 -1.400085 30 6 0 6.380272 0.223314 -0.632150 31 6 0 7.625042 0.627024 -1.205570 32 1 0 -1.531936 -2.012258 1.027358 33 1 0 -0.362466 1.029547 1.164188 34 1 0 -1.834813 0.404874 1.945670 35 1 0 -0.143709 -2.105432 -1.696722 36 1 0 -1.792604 -2.678732 -1.367364 37 1 0 -0.405877 -3.486445 -0.613725 38 1 0 -1.052409 1.228946 -1.322042 39 1 0 -2.797163 0.066059 -2.525140 40 1 0 -5.986650 -1.434925 0.949952 41 1 0 -5.197077 -0.306492 -3.121718 42 1 0 -3.540246 2.262333 2.292262 43 1 0 3.081811 -1.342822 3.205991 44 1 0 -2.693216 4.502189 -1.115121 45 1 0 5.103080 -0.937894 2.283180 46 1 0 3.093036 -0.114528 -1.422642 47 1 0 7.237076 -0.236556 1.294446 48 1 0 5.248661 0.588848 -2.431725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603963 4.267252 6.291342 0.000000 5 N 5.065615 3.600315 6.181111 2.932995 0.000000 6 N 2.560129 5.328571 8.708101 3.119144 4.800220 7 N 5.924161 4.724376 6.524997 2.776759 1.349319 8 N 7.146081 4.941302 6.337888 4.780573 2.188195 9 N 9.347201 12.836931 15.774157 9.533088 11.073380 10 C 3.855027 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361182 2.389480 3.834542 12 C 3.663266 2.955944 6.379399 2.404623 1.447652 13 C 5.009698 2.369991 4.134902 2.417160 2.905838 14 C 3.915619 4.097596 6.379212 2.812166 5.019345 15 C 1.747908 4.142672 7.828811 3.018103 4.299114 16 C 5.222580 1.351158 3.588586 3.733996 3.458983 17 C 6.249027 3.613811 3.609941 2.744413 3.655372 18 C 2.535927 6.249741 9.964284 4.387582 5.646054 19 C 6.528529 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946974 3.786421 6.064069 4.199547 1.341379 22 C 1.711330 5.999794 10.139860 5.129205 5.858983 23 C 7.487971 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627172 11.121979 5.182232 6.599876 25 C 7.065163 5.348266 6.575771 4.016012 2.087414 26 C 4.701655 8.713967 12.424579 6.547420 7.723573 27 C 4.970654 8.055296 11.063230 4.902578 6.682842 28 C 6.075740 9.988519 13.527977 7.469160 8.741911 29 C 6.288126 9.417454 12.283782 6.072200 7.833989 30 C 6.762372 10.309707 13.468973 7.269231 8.795614 31 C 8.187135 11.699658 14.728094 8.494222 10.032684 32 H 2.769454 2.339241 6.064697 3.302164 4.100263 33 H 3.272976 3.889420 7.435484 2.587782 2.072560 34 H 3.395208 2.302454 6.348841 3.352500 2.058586 35 H 4.378023 4.953634 6.936583 2.522885 5.184640 36 H 4.785778 3.911470 5.444611 3.097266 5.164599 37 H 3.825257 4.606204 7.062936 3.842026 5.932259 38 H 5.199033 4.597064 6.386038 0.976439 2.440790 39 H 6.456628 4.490666 4.496179 2.321715 3.855012 40 H 6.931662 2.570471 2.607492 5.836680 5.199619 41 H 8.349397 5.192342 2.596162 4.753846 5.450067 42 H 5.850893 3.408411 6.088293 4.873188 2.131038 43 H 2.446997 6.809606 11.099117 6.172999 6.681555 44 H 8.000509 6.350296 7.067629 4.610713 3.128576 45 H 4.433104 8.685789 12.660776 7.042553 7.965559 46 H 4.898830 7.437337 10.140947 3.976989 6.031849 47 H 6.776344 10.845247 14.520873 8.507248 9.645836 48 H 7.111681 9.897059 12.404848 6.229670 8.143691 6 7 8 9 10 6 N 0.000000 7 N 5.083148 0.000000 8 N 6.952955 2.253224 0.000000 9 N 7.606587 10.681299 12.678866 0.000000 10 C 3.224174 2.970456 4.485742 10.370043 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572240 2.424718 3.605066 10.414164 1.545752 13 C 4.664694 3.411212 4.380822 11.812139 1.533402 14 C 3.019102 5.375734 7.006756 10.087138 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552637 16 C 5.515482 4.292294 4.646097 12.912497 2.575000 17 C 5.490908 3.698249 4.703208 12.204545 2.546233 18 C 1.376119 5.980602 7.747660 6.861637 4.431536 19 C 6.845335 5.212912 5.189185 14.208954 3.864437 20 C 6.825960 4.722363 5.238295 13.557960 3.841314 21 C 6.045957 2.196891 1.322757 12.266148 3.592382 22 C 2.313537 6.461591 7.933194 7.770892 4.805641 23 C 7.387941 5.367774 5.444544 14.479845 4.329657 24 C 2.451808 6.695923 8.596770 5.392259 5.540082 25 C 6.392541 1.322913 1.352326 11.723829 4.116078 26 C 3.740694 7.870467 9.662110 4.830555 6.826805 27 C 2.826849 6.506008 8.586445 4.832317 5.600773 28 C 4.874537 8.729448 10.589134 3.508878 7.925209 29 C 4.211454 7.517068 9.613826 3.510406 6.892702 30 C 5.067721 8.575673 10.571345 2.591161 7.958757 31 C 6.462399 9.707575 11.709364 1.162439 9.276199 32 H 3.327738 4.961398 6.080312 10.932575 2.142769 33 H 2.954663 2.728084 4.164349 9.436950 2.158644 34 H 4.049796 3.300329 3.916926 11.093613 2.193285 35 H 2.785940 5.282416 7.155232 9.300043 2.825146 36 H 4.056497 5.498394 6.956219 11.049909 2.763662 37 H 3.254014 6.380949 7.966987 10.131347 3.498595 38 H 3.777760 1.925355 4.054118 9.700641 1.932045 39 H 5.262238 3.551822 4.948269 11.501527 2.706502 40 H 7.577887 6.046855 5.739961 15.048897 4.727424 41 H 7.568124 5.301548 5.829047 13.968110 4.711478 42 H 6.396390 3.225999 2.151504 12.873612 4.000539 43 H 3.357286 7.318637 8.674076 7.742367 5.824541 44 H 7.097020 2.102349 2.148838 11.886368 4.950528 45 H 4.104019 8.277742 9.912092 5.632104 7.118142 46 H 2.444921 5.767985 7.928425 5.652853 4.819309 47 H 5.841532 9.676526 11.460743 3.490059 8.904343 48 H 4.841160 7.659436 9.816123 3.492967 7.220746 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824094 4.485284 17 C 3.565949 3.638282 1.396210 3.623925 4.912811 18 C 3.671426 4.438511 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450150 4.842501 5.822606 20 C 4.739936 4.802972 2.440806 4.679234 6.165203 21 C 4.893587 2.531437 3.603644 6.108203 5.427312 22 C 3.911266 4.569721 6.185961 4.754915 2.436670 23 C 5.068175 5.084809 2.796362 5.178939 6.523634 24 C 4.935946 5.559461 7.037317 5.324587 3.581297 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165648 6.695174 8.331527 6.599634 4.727130 27 C 5.214502 5.811768 7.050175 5.366724 4.117580 28 C 7.356297 7.822903 9.434295 7.673190 5.973911 29 C 6.576288 7.078837 8.319440 6.637632 5.502615 30 C 7.537835 7.995437 9.434201 7.694603 6.303147 31 C 8.912041 9.317572 10.733022 9.000053 7.713592 32 H 1.094573 2.816026 2.629859 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144956 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115538 35 H 2.163581 4.177925 3.541195 1.090941 2.740126 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743809 39 H 3.754066 3.871601 2.129349 3.632916 4.938597 40 H 5.147719 5.083965 3.426217 5.620468 6.463348 41 H 5.623713 5.711581 3.426257 5.385127 7.023323 42 H 5.082384 2.871508 3.911008 6.383688 5.610267 43 H 4.945875 5.446543 7.187399 5.796314 3.496817 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352653 6.869983 8.599400 6.907768 4.857681 46 H 4.559824 5.213357 6.203707 4.604328 3.708124 47 H 8.296552 8.725022 10.418670 8.649084 6.871383 48 H 7.039585 7.512645 8.569148 6.966207 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810996 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731625 4.287547 6.816634 4.489368 4.968105 22 C 6.652307 7.287898 1.372822 8.004554 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909688 7.790311 1.469619 9.260204 9.158669 25 C 4.868458 4.321519 7.245389 5.534887 5.046607 26 C 9.121539 9.147838 2.509727 10.486506 10.512986 27 C 8.108509 7.569883 2.479904 9.409007 8.940806 28 C 10.316315 10.141111 3.778348 11.673626 11.519061 29 C 9.428796 8.737545 3.759335 10.712066 10.097867 30 C 10.459661 9.962890 4.270505 11.781730 11.336341 31 C 11.804702 11.180055 5.699207 13.112184 12.543596 32 H 2.737068 3.848253 4.306414 3.965326 4.814164 33 H 4.134940 4.488025 3.615747 5.466169 5.743748 34 H 2.891696 4.127453 4.771058 4.169371 5.121764 35 H 4.557344 3.838204 4.084240 5.576595 4.990200 36 H 3.362626 2.994981 5.340597 4.143305 3.838146 37 H 4.538614 4.624577 4.295111 5.499221 5.569500 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149059 40 H 2.152548 3.865870 8.646625 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659539 4.779509 7.089192 4.344954 5.339364 43 H 7.570611 8.327172 2.219003 8.912168 9.579551 44 H 5.755359 4.870743 7.951398 6.316566 5.500899 45 H 9.244935 9.539855 2.743337 10.612676 10.879381 46 H 7.344963 6.609507 2.665950 8.600261 7.968670 47 H 11.248120 11.171492 4.654610 12.614359 12.548299 48 H 9.768610 8.819942 4.627223 10.996839 10.146703 21 22 23 24 25 21 C 0.000000 22 C 6.865373 0.000000 23 C 5.034207 8.842611 0.000000 24 C 7.809784 2.537811 9.794827 0.000000 25 C 2.087964 7.656284 5.589220 7.938368 0.000000 26 C 8.860948 3.027164 11.096147 1.402481 9.063268 27 C 7.964272 3.773353 9.752134 1.402074 7.737818 28 C 9.897146 4.409801 12.199400 2.423938 9.886065 29 C 9.100192 4.955240 10.985599 2.424430 8.681830 30 C 10.010155 5.216335 12.154663 2.801100 9.716611 31 C 11.236165 6.621423 13.424531 4.229821 10.792544 32 H 4.930141 4.212458 4.835373 5.685515 6.023396 33 H 3.204905 3.814897 6.126655 4.638963 3.869540 34 H 2.645420 4.587722 5.111642 6.034191 4.133730 35 H 6.388391 4.860812 5.730780 4.884349 6.510186 36 H 6.128437 5.779455 4.318534 6.387742 6.558242 37 H 6.990519 4.636665 5.932658 5.352255 7.578215 38 H 3.678116 5.655552 5.122436 5.609578 3.143104 39 H 4.679327 7.269667 3.373134 7.411562 4.271888 40 H 4.997361 8.505796 2.161842 9.976027 6.280264 41 H 5.756652 9.426392 2.144062 9.831603 5.516544 42 H 1.081221 6.931536 5.128246 8.198152 3.147717 43 H 7.601008 1.080640 9.813833 2.947280 8.460978 44 H 3.133524 8.476907 6.176834 8.503711 1.081383 45 H 9.019497 2.730974 11.340576 2.164020 9.448701 46 H 7.351858 4.035939 8.845541 2.145650 7.018517 47 H 10.754756 5.070997 13.190496 3.407457 10.803956 48 H 9.422055 5.897060 11.138263 3.408126 8.776391 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136426 8.072413 7.514958 8.387775 33 H 5.721131 4.944243 6.821098 6.181811 7.024340 34 H 7.062255 6.492084 8.281284 7.799387 8.611953 35 H 6.220047 4.672079 7.159063 5.857722 7.008473 36 H 7.680663 6.352804 8.737942 7.591605 8.703925 37 H 6.509328 5.543272 7.605437 6.793155 7.733981 38 H 6.934312 5.261434 7.787765 6.337009 7.532064 39 H 8.798636 7.011793 9.683939 8.086959 9.371950 40 H 11.143495 10.233297 12.379584 11.563783 12.577502 41 H 11.211140 9.483315 12.144318 10.562412 11.853845 42 H 9.180947 8.514026 10.297794 9.706094 10.541653 43 H 2.920383 4.319172 4.255577 5.319340 5.297541 44 H 9.627760 8.153023 10.338835 8.975441 10.043416 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341347 3.261742 0.000000 34 H 9.973391 2.603375 1.780094 0.000000 35 H 8.249911 3.058834 4.249795 4.735873 0.000000 36 H 9.982297 2.499366 4.712259 4.526213 1.776515 37 H 9.042486 2.476770 4.853560 4.871830 1.774490 38 H 8.699083 4.031752 2.587879 3.459652 3.476233 39 H 10.520376 4.305861 4.524069 4.585745 3.527388 40 H 13.934707 4.492637 6.144181 4.649093 6.449374 41 H 12.998069 5.792903 6.597533 6.122849 5.550074 42 H 11.814090 4.889317 3.590348 2.545345 6.820984 43 H 6.631976 5.145994 4.654046 5.368058 5.917952 44 H 11.022320 6.955344 4.763075 5.185874 7.106257 45 H 4.580462 6.837747 5.915672 7.074695 6.688166 46 H 4.597401 5.567248 4.465545 5.991578 3.809900 47 H 2.673269 8.950979 7.705389 9.117823 8.180206 48 H 2.674341 8.044097 6.679038 8.328928 6.072646 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977422 4.811926 0.000000 39 H 3.143797 4.689568 2.417419 0.000000 40 H 4.950458 6.148078 6.050198 4.949954 0.000000 41 H 4.505077 6.273574 4.772281 2.500857 4.298288 42 H 6.392280 7.163622 4.507817 5.346321 4.632106 43 H 6.816169 5.599047 6.648974 8.330255 9.345330 44 H 7.241571 8.324758 3.667313 4.655986 7.096517 45 H 7.994213 6.725754 7.455392 9.302779 11.180638 46 H 5.517941 4.926110 4.358871 5.995212 9.476991 47 H 9.725460 8.521597 8.815286 10.740892 13.282383 48 H 7.835136 7.203258 6.429977 8.063332 11.906452 41 42 43 44 45 41 H 0.000000 42 H 6.217324 0.000000 43 H 10.471575 7.594978 0.000000 44 H 5.780931 4.164694 9.283701 0.000000 45 H 11.649241 9.216758 2.258556 10.095801 0.000000 46 H 8.464614 7.965577 4.788849 7.408735 4.295500 47 H 13.195285 11.108139 4.705747 11.263765 2.454263 48 H 10.506720 10.117385 6.341169 8.951038 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758246 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7315947624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1449 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3050 1657. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000501 -0.000002314 -0.000001564 2 9 0.000000335 -0.000001735 -0.000000362 3 9 -0.000000170 0.000000986 0.000000255 4 8 -0.000000230 0.000001134 0.000000466 5 7 0.000000153 -0.000000739 0.000002107 6 7 0.000000156 -0.000000145 -0.000001087 7 7 -0.000000310 0.000000241 0.000002972 8 7 -0.000000094 -0.000000657 0.000003955 9 7 -0.000000290 0.000001876 -0.000000495 10 6 0.000000026 0.000000090 0.000000137 11 6 0.000000110 -0.000000289 -0.000001207 12 6 0.000000081 -0.000000928 0.000001046 13 6 -0.000000026 0.000000276 0.000000190 14 6 -0.000000050 0.000000789 -0.000002062 15 6 0.000000204 -0.000000804 -0.000001251 16 6 0.000000118 -0.000000641 0.000000051 17 6 -0.000000338 0.000001444 0.000000340 18 6 0.000000199 -0.000000870 -0.000001204 19 6 0.000000044 -0.000000401 -0.000000072 20 6 -0.000000330 0.000001684 0.000000477 21 6 0.000000178 -0.000001506 0.000003028 22 6 0.000000456 -0.000002059 -0.000001578 23 6 -0.000000149 0.000000769 0.000000183 24 6 0.000000045 -0.000000311 -0.000001109 25 6 -0.000000109 0.000000100 0.000003887 26 6 0.000000234 -0.000000949 -0.000001313 27 6 -0.000000116 0.000000918 -0.000000689 28 6 0.000000155 -0.000000374 -0.000001225 29 6 -0.000000217 0.000001478 -0.000000510 30 6 -0.000000097 0.000000831 -0.000000782 31 6 -0.000000312 0.000001358 -0.000000563 32 1 0.000000230 -0.000001022 -0.000001475 33 1 0.000000143 -0.000001105 0.000001065 34 1 0.000000298 -0.000001874 0.000000773 35 1 -0.000000185 0.000001522 -0.000001808 36 1 -0.000000132 0.000001143 -0.000002057 37 1 0.000000048 0.000000516 -0.000003007 38 1 -0.000000257 0.000001098 0.000001365 39 1 -0.000000417 0.000002148 0.000000609 40 1 0.000000218 -0.000001126 -0.000000223 41 1 -0.000000491 0.000002588 0.000000681 42 1 0.000000242 -0.000002262 0.000002793 43 1 0.000000570 -0.000002794 -0.000001655 44 1 -0.000000388 0.000000882 0.000004616 45 1 0.000000417 -0.000001892 -0.000001605 46 1 -0.000000230 0.000001414 -0.000000524 47 1 0.000000211 -0.000000904 -0.000001334 48 1 -0.000000433 0.000002417 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004616 RMS 0.000001254 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 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -3.50D-11 DEPred=-2.33D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.84821982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60726 0.39274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 -0.00000 0.00000 2.19669 R16 2.94811 0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 0.00000 -0.00000 0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 0.00000 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2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 0.00000 -0.00000 0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 0.00000 -0.00000 1.95649 A7 1.79293 0.00000 -0.00000 0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 -0.00000 0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 0.00000 1.96870 A17 1.85559 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.72375 D7 1.39851 0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10329 0.00000 0.00000 -0.00000 0.00000 3.10329 D9 0.00094 0.00000 -0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 0.00000 0.00000 -0.00000 0.00000 -0.98961 D11 1.09528 -0.00000 0.00000 -0.00000 0.00000 1.09528 D12 -3.12681 0.00000 0.00000 -0.00000 0.00000 -3.12681 D13 2.10344 0.00000 0.00000 -0.00000 0.00000 2.10344 D14 -2.09486 -0.00000 0.00000 -0.00000 0.00000 -2.09486 D15 -0.03376 0.00000 0.00000 -0.00000 0.00000 -0.03375 D16 -0.00619 -0.00000 0.00000 0.00000 0.00000 -0.00619 D17 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D18 -3.10328 0.00000 -0.00000 0.00000 -0.00000 -3.10328 D19 0.04556 0.00000 -0.00000 0.00000 -0.00000 0.04556 D20 -0.00668 0.00000 0.00000 -0.00000 0.00000 -0.00668 D21 -3.12327 0.00000 0.00000 0.00000 0.00000 -3.12327 D22 0.00322 0.00000 -0.00000 0.00000 -0.00000 0.00322 D23 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D24 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D26 0.00836 0.00000 -0.00000 0.00000 -0.00000 0.00836 D27 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D28 -0.00821 0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 -0.00000 -0.00000 0.00000 -0.00000 3.13856 D30 -0.91556 0.00000 0.00000 0.00000 0.00000 -0.91556 D31 1.25025 -0.00000 0.00000 0.00000 0.00000 1.25025 D32 -2.98394 0.00000 0.00000 0.00000 0.00000 -2.98393 D33 -2.98616 0.00000 0.00000 0.00000 0.00000 -2.98616 D34 -0.82035 0.00000 0.00000 0.00000 0.00000 -0.82035 D35 1.22865 0.00000 0.00000 0.00000 0.00000 1.22865 D36 1.18096 0.00000 0.00000 -0.00000 0.00000 1.18097 D37 -2.93641 -0.00000 0.00000 -0.00000 0.00000 -2.93641 D38 -0.88741 0.00000 0.00000 -0.00000 0.00000 -0.88741 D39 1.16969 -0.00000 -0.00000 0.00000 -0.00000 1.16969 D40 -0.91474 0.00000 -0.00000 0.00000 -0.00000 -0.91474 D41 -3.01566 -0.00000 -0.00000 0.00000 -0.00000 -3.01566 D42 -3.06226 -0.00000 -0.00000 -0.00000 -0.00000 -3.06226 D43 1.13650 0.00000 -0.00000 0.00000 -0.00000 1.13650 D44 -0.96442 -0.00000 -0.00000 0.00000 -0.00000 -0.96442 D45 -0.95673 -0.00000 -0.00000 0.00000 -0.00000 -0.95673 D46 -3.04116 -0.00000 -0.00000 0.00000 -0.00000 -3.04116 D47 1.14110 -0.00000 -0.00000 0.00000 -0.00000 1.14110 D48 -3.09024 0.00000 -0.00000 0.00000 0.00000 -3.09023 D49 0.05674 0.00000 0.00000 0.00000 0.00000 0.05674 D50 1.13268 0.00000 -0.00000 0.00000 -0.00000 1.13268 D51 -2.00353 0.00000 -0.00000 0.00000 0.00000 -2.00353 D52 -0.97995 -0.00000 0.00000 -0.00000 0.00000 -0.97995 D53 2.16702 -0.00000 0.00000 -0.00000 0.00000 2.16702 D54 1.12570 0.00000 0.00000 -0.00000 0.00000 1.12570 D55 -0.97618 0.00000 0.00000 -0.00000 0.00000 -0.97618 D56 -3.06617 0.00000 0.00000 -0.00000 0.00000 -3.06617 D57 -1.06771 -0.00000 0.00000 -0.00000 0.00000 -1.06771 D58 3.11360 -0.00000 0.00000 -0.00000 0.00000 3.11360 D59 1.02361 -0.00000 0.00000 -0.00000 0.00000 1.02361 D60 -3.11752 0.00000 0.00000 -0.00000 0.00000 -3.11752 D61 1.06379 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3.14079 D98 -0.00241 -0.00000 -0.00000 0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 -0.00000 0.00000 -0.00000 -0.00180 D100 3.13818 -0.00000 -0.00000 0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D102 0.01224 0.00000 0.00000 0.00000 0.00000 0.01224 D103 0.00435 -0.00000 0.00000 -0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00000 0.00000 -3.12993 D105 3.13753 -0.00000 -0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 -0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 -0.00000 0.00000 -0.00000 3.14009 D109 -0.00224 0.00000 -0.00000 0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 0.00000 -0.00000 -0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 -0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 -0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.198241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709261 2.571363 2 9 0 -3.564335 -1.101393 1.742716 3 9 0 -7.000653 -1.092418 -1.427754 4 8 0 -0.861641 0.273344 -1.259780 5 7 0 -2.120105 2.033934 0.719879 6 7 0 1.546557 -1.026232 0.237131 7 7 0 -1.816564 2.732722 -0.393772 8 7 0 -3.499034 3.732977 0.722384 9 7 0 8.638080 0.955668 -1.671409 10 6 0 -1.551099 -0.214860 -0.139022 11 6 0 -0.886722 -1.567962 0.262908 12 6 0 -1.421559 0.801589 1.018302 13 6 0 -3.028170 -0.455070 -0.473509 14 6 0 -0.802798 -2.519042 -0.932071 15 6 0 0.476095 -1.389253 0.874508 16 6 0 -3.962145 -0.883091 0.470034 17 6 0 -3.505824 -0.255408 -1.770191 18 6 0 2.646860 -0.972227 1.061825 19 6 0 -5.298108 -1.104232 0.181632 20 6 0 -4.838131 -0.464442 -2.111034 21 6 0 -3.125354 2.640814 1.368316 22 6 0 2.399013 -1.310556 2.369016 23 6 0 -5.713729 -0.885734 -1.123077 24 6 0 3.941209 -0.567678 0.495449 25 6 0 -2.673272 3.739749 -0.348529 26 6 0 5.121314 -0.598867 1.252637 27 6 0 4.005422 -0.137058 -0.837313 28 6 0 6.329455 -0.207848 0.701080 29 6 0 5.208906 0.255600 -1.400077 30 6 0 6.380268 0.223321 -0.632147 31 6 0 7.625038 0.627034 -1.205567 32 1 0 -1.531938 -2.012258 1.027361 33 1 0 -0.362463 1.029546 1.164183 34 1 0 -1.834811 0.404877 1.945667 35 1 0 -0.143710 -2.105439 -1.696719 36 1 0 -1.792606 -2.678736 -1.367361 37 1 0 -0.405880 -3.486450 -0.613719 38 1 0 -1.052408 1.228940 -1.322047 39 1 0 -2.797164 0.066052 -2.525141 40 1 0 -5.986651 -1.434919 0.949957 41 1 0 -5.197079 -0.306498 -3.121716 42 1 0 -3.540240 2.262340 2.292257 43 1 0 3.081812 -1.342826 3.205991 44 1 0 -2.693208 4.502186 -1.115133 45 1 0 5.103085 -0.937927 2.283170 46 1 0 3.093028 -0.114497 -1.422631 47 1 0 7.237079 -0.236581 1.294438 48 1 0 5.248652 0.588886 -2.431712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603966 4.267252 6.291342 0.000000 5 N 5.065620 3.600315 6.181112 2.932995 0.000000 6 N 2.560129 5.328569 8.708100 3.119143 4.800216 7 N 5.924165 4.724376 6.524997 2.776759 1.349319 8 N 7.146085 4.941303 6.337891 4.780573 2.188195 9 N 9.347201 12.836927 15.774156 9.533084 11.073368 10 C 3.855029 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361182 2.389480 3.834542 12 C 3.663270 2.955944 6.379399 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417160 2.905839 14 C 3.915617 4.097597 6.379213 2.812166 5.019345 15 C 1.747907 4.142671 7.828811 3.018103 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458984 17 C 6.249028 3.613811 3.609941 2.744413 3.655373 18 C 2.535926 6.249740 9.964284 4.387582 5.646051 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393881 4.108485 2.353237 4.132969 4.652270 21 C 5.946978 3.786422 6.064071 4.199547 1.341379 22 C 1.711330 5.999794 10.139860 5.129206 5.858984 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627170 11.121978 5.182230 6.599870 25 C 7.065167 5.348267 6.575773 4.016012 2.087414 26 C 4.701655 8.713967 12.424579 6.547422 7.723576 27 C 4.970654 8.055291 11.063228 4.902571 6.682824 28 C 6.075740 9.988519 13.527977 7.469161 8.741911 29 C 6.288125 9.417449 12.283779 6.072193 7.833970 30 C 6.762372 10.309703 13.468972 7.269228 8.795604 31 C 8.187135 11.699654 14.728092 8.494218 10.032673 32 H 2.769453 2.339241 6.064696 3.302164 4.100263 33 H 3.272980 3.889420 7.435484 2.587782 2.072560 34 H 3.395211 2.302454 6.348841 3.352500 2.058586 35 H 4.378021 4.953635 6.936585 2.522885 5.184640 36 H 4.785776 3.911472 5.444612 3.097265 5.164599 37 H 3.825254 4.606205 7.062936 3.842026 5.932259 38 H 5.199036 4.597064 6.386038 0.976439 2.440790 39 H 6.456629 4.490666 4.496179 2.321715 3.855013 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753845 5.450068 42 H 5.850897 3.408413 6.088296 4.873189 2.131038 43 H 2.446997 6.809606 11.099117 6.173001 6.681557 44 H 8.000513 6.350297 7.067631 4.610713 3.128576 45 H 4.433104 8.685792 12.660777 7.042558 7.965570 46 H 4.898829 7.437330 10.140944 3.976977 6.031821 47 H 6.776344 10.845248 14.520874 8.507250 9.645841 48 H 7.111680 9.897052 12.404845 6.229660 8.143665 6 7 8 9 10 6 N 0.000000 7 N 5.083144 0.000000 8 N 6.952951 2.253224 0.000000 9 N 7.606586 10.681286 12.678850 0.000000 10 C 3.224172 2.970456 4.485742 10.370039 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572236 2.424718 3.605066 10.414156 1.545752 13 C 4.664693 3.411212 4.380823 11.812135 1.533402 14 C 3.019104 5.375734 7.006757 10.087141 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552637 16 C 5.515481 4.292294 4.646099 12.912493 2.575000 17 C 5.490907 3.698249 4.703210 12.204543 2.546233 18 C 1.376119 5.980599 7.747656 6.861637 4.431535 19 C 6.845334 5.212912 5.189188 14.208951 3.864437 20 C 6.825959 4.722363 5.238298 13.557959 3.841314 21 C 6.045953 2.196891 1.322757 12.266133 3.592383 22 C 2.313537 6.461593 7.933195 7.770892 4.805642 23 C 7.387940 5.367775 5.444547 14.479843 4.329657 24 C 2.451807 6.695917 8.596764 5.392259 5.540080 25 C 6.392537 1.322913 1.352326 11.723813 4.116078 26 C 3.740693 7.870470 9.662113 4.830555 6.826806 27 C 2.826849 6.505988 8.586424 4.832317 5.600767 28 C 4.874537 8.729449 10.589133 3.508878 7.925209 29 C 4.211454 7.517048 9.613803 3.510406 6.892696 30 C 5.067721 8.575662 10.571332 2.591160 7.958754 31 C 6.462399 9.707563 11.709349 1.162439 9.276195 32 H 3.327738 4.961398 6.080313 10.932575 2.142769 33 H 2.954658 2.728084 4.164349 9.436940 2.158644 34 H 4.049792 3.300329 3.916926 11.093605 2.193285 35 H 2.785941 5.282416 7.155233 9.300046 2.825146 36 H 4.056498 5.498394 6.956220 11.049912 2.763662 37 H 3.254017 6.380949 7.966988 10.131354 3.498595 38 H 3.777758 1.925354 4.054118 9.700634 1.932045 39 H 5.262237 3.551822 4.948270 11.501525 2.706502 40 H 7.577886 6.046856 5.739963 15.048894 4.727424 41 H 7.568123 5.301548 5.829049 13.968109 4.711478 42 H 6.396385 3.225999 2.151504 12.873598 4.000540 43 H 3.357286 7.318639 8.674077 7.742366 5.824542 44 H 7.097016 2.102349 2.148838 11.886351 4.950528 45 H 4.104018 8.277754 9.912105 5.632104 7.118146 46 H 2.444922 5.767955 7.928394 5.652853 4.819299 47 H 5.841531 9.676532 11.460748 3.490059 8.904344 48 H 4.841161 7.659406 9.816091 3.492967 7.220737 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824095 4.485284 17 C 3.565948 3.638282 1.396210 3.623925 4.912811 18 C 3.671426 4.438508 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450150 4.842502 5.822605 20 C 4.739935 4.802972 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603645 6.108204 5.427312 22 C 3.911266 4.569722 6.185961 4.754914 2.436670 23 C 5.068175 5.084810 2.796362 5.178940 6.523634 24 C 4.935946 5.559456 7.037315 5.324589 3.581297 25 C 5.633597 3.473874 4.211661 6.558328 6.141742 26 C 6.165647 6.695176 8.331528 6.599631 4.727130 27 C 5.214503 5.811754 7.050170 5.366732 4.117580 28 C 7.356297 7.822903 9.434295 7.673189 5.973911 29 C 6.576289 7.078823 8.319435 6.637640 5.502615 30 C 7.537835 7.995430 9.434198 7.694606 6.303147 31 C 8.912041 9.317563 10.733019 9.000057 7.713592 32 H 1.094573 2.816026 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831259 4.230335 3.115537 35 H 2.163581 4.177924 3.541196 1.090941 2.740125 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743809 39 H 3.754066 3.871601 2.129349 3.632916 4.938598 40 H 5.147719 5.083965 3.426217 5.620469 6.463348 41 H 5.623713 5.711581 3.426257 5.385128 7.023323 42 H 5.082385 2.871508 3.911010 6.383690 5.610267 43 H 4.945875 5.446545 7.187399 5.796313 3.496817 44 H 6.481442 4.456799 5.009818 7.273569 6.979413 45 H 6.352651 6.869991 8.599403 6.907760 4.857680 46 H 4.559826 5.213336 6.203700 4.604341 3.708124 47 H 8.296551 8.725025 10.418671 8.649081 6.871382 48 H 7.039586 7.512627 8.569141 6.966218 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810996 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287549 6.816631 4.489370 4.968107 22 C 6.652307 7.287899 1.372822 8.004554 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909686 7.790311 1.469619 9.260202 9.158669 25 C 4.868459 4.321521 7.245386 5.534888 5.046609 26 C 9.121539 9.147839 2.509727 10.486506 10.512987 27 C 8.108504 7.569880 2.479904 9.409003 8.940803 28 C 10.316315 10.141112 3.778348 11.673626 11.519062 29 C 9.428791 8.737541 3.759335 10.712063 10.097864 30 C 10.459659 9.962888 4.270505 11.781727 11.336340 31 C 11.804699 11.180053 5.699207 13.112181 12.543594 32 H 2.737067 3.848252 4.306414 3.965325 4.814163 33 H 4.134940 4.488026 3.615744 5.466169 5.743748 34 H 2.891696 4.127453 4.771056 4.169371 5.121764 35 H 4.557345 3.838206 4.084240 5.576597 4.990201 36 H 3.362627 2.994981 5.340597 4.143306 3.838146 37 H 4.538614 4.624577 4.295112 5.499222 5.569500 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646624 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659541 4.779511 7.089189 4.344956 5.339367 43 H 7.570611 8.327173 2.219003 8.912167 9.579551 44 H 5.755360 4.870744 7.951395 6.316568 5.500901 45 H 9.244937 9.539857 2.743337 10.612677 10.879383 46 H 7.344957 6.609501 2.665950 8.600256 7.968666 47 H 11.248121 11.171493 4.654610 12.614359 12.548300 48 H 9.768604 8.819937 4.627223 10.996834 10.146700 21 22 23 24 25 21 C 0.000000 22 C 6.865373 0.000000 23 C 5.034209 8.842611 0.000000 24 C 7.809777 2.537811 9.794826 0.000000 25 C 2.087964 7.656285 5.589222 7.938362 0.000000 26 C 8.860951 3.027165 11.096147 1.402481 9.063272 27 C 7.964253 3.773352 9.752132 1.402074 7.737796 28 C 9.897145 4.409801 12.199400 2.423938 9.886065 29 C 9.100172 4.955240 10.985597 2.424430 8.681807 30 C 10.010144 5.216335 12.154661 2.801100 9.716599 31 C 11.236151 6.621422 13.424529 4.229821 10.792529 32 H 4.930142 4.212458 4.835372 5.685515 6.023397 33 H 3.204905 3.814899 6.126655 4.638958 3.869540 34 H 2.645420 4.587723 5.111641 6.034186 4.133730 35 H 6.388392 4.860810 5.730782 4.884350 6.510186 36 H 6.128438 5.779455 4.318534 6.387743 6.558243 37 H 6.990519 4.636663 5.932658 5.352258 7.578215 38 H 3.678116 5.655554 5.122436 5.609576 3.143103 39 H 4.679328 7.269668 3.373134 7.411562 4.271889 40 H 4.997363 8.505795 2.161842 9.976026 6.280266 41 H 5.756655 9.426393 2.144062 9.831602 5.516546 42 H 1.081221 6.931537 5.128249 8.198146 3.147717 43 H 7.601009 1.080640 9.813833 2.947279 8.460980 44 H 3.133524 8.476909 6.176835 8.503705 1.081383 45 H 9.019509 2.730975 11.340578 2.164020 9.448715 46 H 7.351829 4.035938 8.845537 2.145650 7.018484 47 H 10.754760 5.070998 13.190497 3.407457 10.803962 48 H 9.422027 5.897059 11.138260 3.408125 8.776358 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136427 8.072412 7.514959 8.387776 33 H 5.721134 4.944226 6.821098 6.181794 7.024332 34 H 7.062257 6.492071 8.281284 7.799374 8.611946 35 H 6.220044 4.672087 7.159061 5.857730 7.008476 36 H 7.680660 6.352811 8.737940 7.591612 8.703927 37 H 6.509324 5.543285 7.605436 6.793167 7.733987 38 H 6.934315 5.261422 7.787766 6.336997 7.532059 39 H 8.798637 7.011789 9.683940 8.086956 9.371949 40 H 11.143495 10.233293 12.379584 11.563780 12.577500 41 H 11.211141 9.483313 12.144318 10.562410 11.853844 42 H 9.180949 8.514007 10.297793 9.706075 10.541642 43 H 2.920383 4.319171 4.255577 5.319338 5.297541 44 H 9.627764 8.153000 10.338835 8.975416 10.043403 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341337 3.261742 0.000000 34 H 9.973383 2.603375 1.780094 0.000000 35 H 8.249914 3.058834 4.249794 4.735872 0.000000 36 H 9.982300 2.499366 4.712259 4.526213 1.776515 37 H 9.042493 2.476770 4.853560 4.871830 1.774490 38 H 8.699076 4.031752 2.587880 3.459652 3.476233 39 H 10.520374 4.305861 4.524069 4.585745 3.527389 40 H 13.934705 4.492636 6.144181 4.649093 6.449375 41 H 12.998068 5.792902 6.597534 6.122849 5.550076 42 H 11.814077 4.889318 3.590347 2.545345 6.820985 43 H 6.631975 5.145994 4.654048 5.368060 5.917951 44 H 11.022304 6.955344 4.763075 5.185874 7.106257 45 H 4.580462 6.837746 5.915682 7.074703 6.688158 46 H 4.597401 5.567249 4.465520 5.991559 3.809915 47 H 2.673269 8.950978 7.705393 9.117826 8.180202 48 H 2.674341 8.044099 6.679016 8.328911 6.072657 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811926 0.000000 39 H 3.143796 4.689567 2.417420 0.000000 40 H 4.950460 6.148078 6.050198 4.949954 0.000000 41 H 4.505077 6.273574 4.772282 2.500857 4.298288 42 H 6.392282 7.163623 4.507817 5.346323 4.632108 43 H 6.816169 5.599045 6.648976 8.330256 9.345330 44 H 7.241571 8.324758 3.667313 4.655988 7.096519 45 H 7.994207 6.725744 7.455400 9.302782 11.180639 46 H 5.517953 4.926131 4.358851 5.995206 9.476986 47 H 9.725456 8.521592 8.815290 10.740894 13.282383 48 H 7.835146 7.203276 6.429960 8.063327 11.906447 41 42 43 44 45 41 H 0.000000 42 H 6.217327 0.000000 43 H 10.471575 7.594979 0.000000 44 H 5.780933 4.164694 9.283703 0.000000 45 H 11.649243 9.216770 2.258558 10.095815 0.000000 46 H 8.464610 7.965550 4.788847 7.408701 4.295500 47 H 13.195286 11.108143 4.705747 11.263771 2.454263 48 H 10.506717 10.117359 6.341167 8.951002 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317293076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000510 -0.000002325 -0.000001549 2 9 0.000000340 -0.000001746 -0.000000316 3 9 -0.000000215 0.000000980 0.000000236 4 8 -0.000000222 0.000001116 0.000000490 5 7 0.000000018 -0.000000694 0.000002263 6 7 0.000000080 -0.000000191 -0.000001079 7 7 -0.000000216 0.000000228 0.000002894 8 7 -0.000000088 -0.000000827 0.000004069 9 7 -0.000000347 0.000001849 -0.000000471 10 6 -0.000000067 0.000000039 0.000000149 11 6 0.000000101 -0.000000298 -0.000001222 12 6 0.000000121 -0.000001000 0.000001029 13 6 -0.000000068 0.000000271 0.000000197 14 6 -0.000000061 0.000000809 -0.000002056 15 6 0.000000233 -0.000000765 -0.000001296 16 6 0.000000161 -0.000000584 -0.000000133 17 6 -0.000000258 0.000001437 0.000000462 18 6 0.000000238 -0.000000845 -0.000001237 19 6 0.000000045 -0.000000407 -0.000000067 20 6 -0.000000317 0.000001696 0.000000444 21 6 0.000000153 -0.000001434 0.000002986 22 6 0.000000436 -0.000002063 -0.000001538 23 6 -0.000000129 0.000000752 0.000000274 24 6 0.000000101 -0.000000313 -0.000001073 25 6 -0.000000133 0.000000177 0.000003863 26 6 0.000000184 -0.000000937 -0.000001326 27 6 -0.000000152 0.000000887 -0.000000660 28 6 0.000000101 -0.000000409 -0.000001103 29 6 -0.000000299 0.000001469 -0.000000582 30 6 -0.000000142 0.000000811 -0.000000751 31 6 -0.000000083 0.000001439 -0.000000669 32 1 0.000000253 -0.000001023 -0.000001484 33 1 0.000000148 -0.000001090 0.000001067 34 1 0.000000309 -0.000001849 0.000000757 35 1 -0.000000193 0.000001509 -0.000001802 36 1 -0.000000112 0.000001141 -0.000002051 37 1 0.000000051 0.000000515 -0.000003015 38 1 -0.000000260 0.000001131 0.000001354 39 1 -0.000000433 0.000002151 0.000000597 40 1 0.000000223 -0.000001127 -0.000000227 41 1 -0.000000504 0.000002593 0.000000658 42 1 0.000000287 -0.000002235 0.000002709 43 1 0.000000579 -0.000002794 -0.000001646 44 1 -0.000000386 0.000000897 0.000004599 45 1 0.000000421 -0.000001867 -0.000001615 46 1 -0.000000227 0.000001402 -0.000000537 47 1 0.000000238 -0.000000886 -0.000001325 48 1 -0.000000419 0.000002410 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004599 RMS 0.000001253 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 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -2.00D-11 DEPred=-6.20D-12 R= 3.23D+00 Trust test= 3.23D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.49115829D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-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 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94538 0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 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3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 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=-2.041057D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709257 2.571363 2 9 0 -3.564335 -1.101395 1.742715 3 9 0 -7.000652 -1.092419 -1.427756 4 8 0 -0.861641 0.273347 -1.259779 5 7 0 -2.120108 2.033934 0.719882 6 7 0 1.546558 -1.026231 0.237131 7 7 0 -1.816567 2.732724 -0.393769 8 7 0 -3.499039 3.732975 0.722387 9 7 0 8.638083 0.955661 -1.671411 10 6 0 -1.551099 -0.214858 -0.139022 11 6 0 -0.886721 -1.567961 0.262907 12 6 0 -1.421561 0.801590 1.018304 13 6 0 -3.028170 -0.455070 -0.473509 14 6 0 -0.802797 -2.519039 -0.932073 15 6 0 0.476096 -1.389251 0.874507 16 6 0 -3.962145 -0.883092 0.470033 17 6 0 -3.505823 -0.255406 -1.770191 18 6 0 2.646861 -0.972226 1.061825 19 6 0 -5.298107 -1.104233 0.181631 20 6 0 -4.838130 -0.464441 -2.111034 21 6 0 -3.125358 2.640811 1.368318 22 6 0 2.399013 -1.310553 2.369016 23 6 0 -5.713729 -0.885734 -1.123078 24 6 0 3.941210 -0.567678 0.495449 25 6 0 -2.673276 3.739749 -0.348526 26 6 0 5.121314 -0.598861 1.252639 27 6 0 4.005424 -0.137065 -0.837315 28 6 0 6.329455 -0.207845 0.701081 29 6 0 5.208909 0.255591 -1.400080 30 6 0 6.380270 0.223317 -0.632148 31 6 0 7.625040 0.627028 -1.205568 32 1 0 -1.531937 -2.012258 1.027359 33 1 0 -0.362465 1.029547 1.164185 34 1 0 -1.834812 0.404877 1.945669 35 1 0 -0.143710 -2.105435 -1.696721 36 1 0 -1.792605 -2.678734 -1.367362 37 1 0 -0.405877 -3.486447 -0.613722 38 1 0 -1.052409 1.228943 -1.322044 39 1 0 -2.797164 0.066055 -2.525141 40 1 0 -5.986650 -1.434922 0.949955 41 1 0 -5.197078 -0.306496 -3.121717 42 1 0 -3.540244 2.262337 2.292259 43 1 0 3.081812 -1.342823 3.205992 44 1 0 -2.693213 4.502187 -1.115128 45 1 0 5.103083 -0.937915 2.283174 46 1 0 3.093032 -0.114508 -1.422635 47 1 0 7.237078 -0.236573 1.294441 48 1 0 5.248656 0.588871 -2.431717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603965 4.267252 6.291343 0.000000 5 N 5.065618 3.600315 6.181111 2.932995 0.000000 6 N 2.560129 5.328570 8.708101 3.119144 4.800218 7 N 5.924163 4.724375 6.524997 2.776759 1.349319 8 N 7.146083 4.941302 6.337889 4.780572 2.188195 9 N 9.347201 12.836929 15.774157 9.533087 11.073375 10 C 3.855028 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361181 2.389480 3.834542 12 C 3.663268 2.955944 6.379399 2.404623 1.447652 13 C 5.009698 2.369991 4.134902 2.417160 2.905838 14 C 3.915618 4.097596 6.379212 2.812166 5.019345 15 C 1.747908 4.142671 7.828810 3.018103 4.299114 16 C 5.222580 1.351158 3.588586 3.733996 3.458983 17 C 6.249027 3.613811 3.609941 2.744413 3.655372 18 C 2.535927 6.249740 9.964284 4.387582 5.646053 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946976 3.786421 6.064070 4.199547 1.341379 22 C 1.711330 5.999794 10.139860 5.129206 5.858984 23 C 7.487970 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627171 11.121979 5.182231 6.599873 25 C 7.065165 5.348266 6.575771 4.016011 2.087414 26 C 4.701655 8.713967 12.424579 6.547422 7.723576 27 C 4.970654 8.055293 11.063229 4.902574 6.682832 28 C 6.075740 9.988519 13.527977 7.469161 8.741913 29 C 6.288125 9.417451 12.283781 6.072197 7.833979 30 C 6.762372 10.309705 13.468973 7.269230 8.795610 31 C 8.187135 11.699656 14.728093 8.494221 10.032679 32 H 2.769454 2.339241 6.064696 3.302164 4.100263 33 H 3.272979 3.889420 7.435484 2.587782 2.072560 34 H 3.395209 2.302454 6.348842 3.352500 2.058586 35 H 4.378022 4.953634 6.936584 2.522885 5.184640 36 H 4.785777 3.911471 5.444612 3.097266 5.164599 37 H 3.825256 4.606205 7.062936 3.842026 5.932259 38 H 5.199035 4.597064 6.386039 0.976439 2.440790 39 H 6.456629 4.490666 4.496179 2.321715 3.855013 40 H 6.931662 2.570471 2.607492 5.836680 5.199619 41 H 8.349397 5.192342 2.596162 4.753846 5.450067 42 H 5.850895 3.408411 6.088294 4.873188 2.131038 43 H 2.446997 6.809606 11.099116 6.173000 6.681556 44 H 8.000511 6.350296 7.067629 4.610713 3.128576 45 H 4.433104 8.685791 12.660777 7.042556 7.965567 46 H 4.898829 7.437333 10.140946 3.976982 6.031833 47 H 6.776344 10.845248 14.520874 8.507250 9.645841 48 H 7.111680 9.897055 12.404846 6.229664 8.143676 6 7 8 9 10 6 N 0.000000 7 N 5.083147 0.000000 8 N 6.952953 2.253224 0.000000 9 N 7.606587 10.681293 12.678859 0.000000 10 C 3.224174 2.970456 4.485742 10.370042 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572238 2.424718 3.605066 10.414160 1.545752 13 C 4.664694 3.411212 4.380822 11.812137 1.533402 14 C 3.019103 5.375734 7.006756 10.087139 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552638 16 C 5.515481 4.292293 4.646097 12.912495 2.575000 17 C 5.490908 3.698249 4.703208 12.204544 2.546233 18 C 1.376119 5.980601 7.747659 6.861637 4.431536 19 C 6.845334 5.212912 5.189185 14.208952 3.864437 20 C 6.825959 4.722363 5.238296 13.557960 3.841314 21 C 6.045956 2.196891 1.322757 12.266141 3.592382 22 C 2.313537 6.461593 7.933195 7.770892 4.805641 23 C 7.387940 5.367775 5.444545 14.479845 4.329657 24 C 2.451807 6.695921 8.596768 5.392259 5.540081 25 C 6.392539 1.322913 1.352326 11.723823 4.116077 26 C 3.740693 7.870470 9.662114 4.830556 6.826806 27 C 2.826849 6.505997 8.586434 4.832317 5.600770 28 C 4.874537 8.729450 10.589136 3.508878 7.925210 29 C 4.211454 7.517058 9.613814 3.510406 6.892699 30 C 5.067721 8.575668 10.571339 2.591161 7.958756 31 C 6.462399 9.707570 11.709358 1.162439 9.276197 32 H 3.327738 4.961398 6.080312 10.932575 2.142769 33 H 2.954661 2.728084 4.164349 9.436945 2.158644 34 H 4.049794 3.300329 3.916926 11.093609 2.193285 35 H 2.785941 5.282415 7.155232 9.300045 2.825146 36 H 4.056497 5.498394 6.956219 11.049910 2.763662 37 H 3.254015 6.380949 7.966987 10.131350 3.498595 38 H 3.777759 1.925354 4.054118 9.700638 1.932045 39 H 5.262238 3.551822 4.948269 11.501527 2.706502 40 H 7.577887 6.046855 5.739961 15.048896 4.727424 41 H 7.568124 5.301548 5.829047 13.968110 4.711478 42 H 6.396388 3.225999 2.151504 12.873606 4.000539 43 H 3.357286 7.318638 8.674077 7.742366 5.824541 44 H 7.097019 2.102349 2.148838 11.886361 4.950528 45 H 4.104018 8.277751 9.912102 5.632104 7.118145 46 H 2.444922 5.767968 7.928407 5.652853 4.819303 47 H 5.841531 9.676531 11.460749 3.490059 8.904344 48 H 4.841160 7.659420 9.816106 3.492967 7.220741 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824095 4.485284 17 C 3.565948 3.638282 1.396210 3.623925 4.912811 18 C 3.671426 4.438510 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450150 4.842502 5.822605 20 C 4.739935 4.802972 2.440806 4.679234 6.165203 21 C 4.893587 2.531437 3.603644 6.108203 5.427312 22 C 3.911266 4.569721 6.185961 4.754914 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935946 5.559459 7.037316 5.324588 3.581297 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165647 6.695176 8.331528 6.599632 4.727130 27 C 5.214503 5.811761 7.050172 5.366728 4.117580 28 C 7.356297 7.822904 9.434295 7.673189 5.973911 29 C 6.576288 7.078829 8.319438 6.637636 5.502615 30 C 7.537835 7.995434 9.434200 7.694604 6.303147 31 C 8.912041 9.317568 10.733021 9.000055 7.713592 32 H 1.094573 2.816026 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144956 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115538 35 H 2.163581 4.177924 3.541195 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743809 39 H 3.754066 3.871601 2.129349 3.632916 4.938598 40 H 5.147719 5.083965 3.426217 5.620469 6.463348 41 H 5.623713 5.711581 3.426257 5.385127 7.023323 42 H 5.082384 2.871508 3.911008 6.383689 5.610267 43 H 4.945875 5.446544 7.187399 5.796313 3.496817 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352652 6.869989 8.599402 6.907763 4.857680 46 H 4.559825 5.213345 6.203703 4.604335 3.708124 47 H 8.296551 8.725025 10.418671 8.649082 6.871382 48 H 7.039586 7.512635 8.569144 6.966213 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810996 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731625 4.287548 6.816633 4.489368 4.968106 22 C 6.652307 7.287898 1.372822 8.004554 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909687 7.790311 1.469619 9.260203 9.158669 25 C 4.868458 4.321520 7.245389 5.534887 5.046608 26 C 9.121539 9.147839 2.509727 10.486506 10.512987 27 C 8.108506 7.569881 2.479904 9.409005 8.940805 28 C 10.316315 10.141112 3.778348 11.673626 11.519062 29 C 9.428793 8.737543 3.759335 10.712064 10.097866 30 C 10.459660 9.962890 4.270505 11.781729 11.336341 31 C 11.804701 11.180055 5.699207 13.112183 12.543596 32 H 2.737068 3.848252 4.306414 3.965326 4.814163 33 H 4.134940 4.488025 3.615746 5.466169 5.743748 34 H 2.891696 4.127453 4.771057 4.169371 5.121765 35 H 4.557344 3.838204 4.084241 5.576596 4.990200 36 H 3.362626 2.994981 5.340597 4.143306 3.838146 37 H 4.538614 4.624577 4.295111 5.499222 5.569500 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646625 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659539 4.779509 7.089191 4.344954 5.339365 43 H 7.570610 8.327173 2.219003 8.912167 9.579551 44 H 5.755359 4.870743 7.951397 6.316566 5.500900 45 H 9.244936 9.539856 2.743337 10.612677 10.879382 46 H 7.344959 6.609504 2.665950 8.600258 7.968668 47 H 11.248121 11.171493 4.654610 12.614359 12.548300 48 H 9.768607 8.819939 4.627223 10.996836 10.146702 21 22 23 24 25 21 C 0.000000 22 C 6.865373 0.000000 23 C 5.034207 8.842611 0.000000 24 C 7.809781 2.537811 9.794827 0.000000 25 C 2.087964 7.656285 5.589220 7.938366 0.000000 26 C 8.860951 3.027165 11.096147 1.402481 9.063272 27 C 7.964262 3.773352 9.752133 1.402074 7.737806 28 C 9.897147 4.409801 12.199400 2.423938 9.886068 29 C 9.100182 4.955240 10.985598 2.424430 8.681818 30 C 10.010150 5.216335 12.154662 2.801100 9.716607 31 C 11.236159 6.621422 13.424530 4.229821 10.792538 32 H 4.930142 4.212458 4.835372 5.685515 6.023396 33 H 3.204905 3.814898 6.126655 4.638961 3.869540 34 H 2.645420 4.587722 5.111642 6.034188 4.133730 35 H 6.388391 4.860811 5.730780 4.884350 6.510185 36 H 6.128437 5.779455 4.318534 6.387743 6.558242 37 H 6.990519 4.636664 5.932658 5.352256 7.578215 38 H 3.678116 5.655553 5.122436 5.609577 3.143103 39 H 4.679327 7.269668 3.373134 7.411563 4.271888 40 H 4.997361 8.505795 2.161842 9.976026 6.280264 41 H 5.756653 9.426392 2.144062 9.831603 5.516545 42 H 1.081221 6.931537 5.128247 8.198150 3.147717 43 H 7.601009 1.080640 9.813832 2.947280 8.460979 44 H 3.133524 8.476909 6.176834 8.503709 1.081383 45 H 9.019506 2.730975 11.340577 2.164020 9.448711 46 H 7.351842 4.035938 8.845539 2.145650 7.018498 47 H 10.754761 5.070998 13.190497 3.407457 10.803962 48 H 9.422040 5.897059 11.138262 3.408126 8.776373 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136426 8.072412 7.514958 8.387776 33 H 5.721134 4.944234 6.821099 6.181802 7.024336 34 H 7.062257 6.492077 8.281285 7.799380 8.611950 35 H 6.220045 4.672084 7.159061 5.857727 7.008475 36 H 7.680661 6.352808 8.737940 7.591609 8.703926 37 H 6.509324 5.543279 7.605435 6.793161 7.733983 38 H 6.934314 5.261427 7.787766 6.337003 7.532062 39 H 8.798637 7.011791 9.683940 8.086958 9.371950 40 H 11.143495 10.233295 12.379584 11.563781 12.577501 41 H 11.211141 9.483314 12.144318 10.562411 11.853845 42 H 9.180950 8.514016 10.297795 9.706084 10.541649 43 H 2.920383 4.319172 4.255577 5.319339 5.297541 44 H 9.627765 8.153011 10.338837 8.975428 10.043411 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341343 3.261743 0.000000 34 H 9.973387 2.603376 1.780094 0.000000 35 H 8.249913 3.058834 4.249794 4.735873 0.000000 36 H 9.982299 2.499366 4.712259 4.526214 1.776515 37 H 9.042489 2.476770 4.853560 4.871831 1.774490 38 H 8.699080 4.031753 2.587879 3.459652 3.476232 39 H 10.520376 4.305861 4.524069 4.585745 3.527388 40 H 13.934706 4.492636 6.144181 4.649093 6.449374 41 H 12.998069 5.792902 6.597534 6.122849 5.550074 42 H 11.814085 4.889318 3.590348 2.545345 6.820984 43 H 6.631976 5.145994 4.654047 5.368059 5.917952 44 H 11.022313 6.955344 4.763075 5.185874 7.106257 45 H 4.580463 6.837746 5.915679 7.074700 6.688161 46 H 4.597401 5.567249 4.465530 5.991567 3.809909 47 H 2.673269 8.950978 7.705393 9.117826 8.180203 48 H 2.674341 8.044098 6.679026 8.328918 6.072653 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977422 4.811926 0.000000 39 H 3.143797 4.689567 2.417420 0.000000 40 H 4.950459 6.148078 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772282 2.500857 4.298288 42 H 6.392280 7.163623 4.507817 5.346322 4.632106 43 H 6.816169 5.599046 6.648975 8.330256 9.345329 44 H 7.241571 8.324758 3.667313 4.655986 7.096517 45 H 7.994209 6.725747 7.455398 9.302781 11.180638 46 H 5.517948 4.926122 4.358860 5.995209 9.476988 47 H 9.725457 8.521592 8.815289 10.740894 13.282383 48 H 7.835142 7.203268 6.429968 8.063329 11.906450 41 42 43 44 45 41 H 0.000000 42 H 6.217325 0.000000 43 H 10.471575 7.594978 0.000000 44 H 5.780931 4.164694 9.283703 0.000000 45 H 11.649242 9.216767 2.258558 10.095811 0.000000 46 H 8.464612 7.965561 4.788848 7.408716 4.295500 47 H 13.195286 11.108144 4.705747 11.263772 2.454263 48 H 10.506719 10.117371 6.341168 8.951019 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758246 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7316859087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2789 2540. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 926. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2431 764. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 2 cycles NFock= 2 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 0.000000490 -0.000002315 -0.000001595 2 9 0.000000329 -0.000001746 -0.000000321 3 9 -0.000000234 0.000000978 0.000000234 4 8 -0.000000207 0.000001076 0.000000467 5 7 -0.000000073 -0.000000758 0.000002405 6 7 0.000000046 -0.000000170 -0.000001100 7 7 -0.000000113 0.000000241 0.000002775 8 7 -0.000000005 -0.000000911 0.000004127 9 7 -0.000000298 0.000001870 -0.000000487 10 6 -0.000000081 0.000000010 0.000000151 11 6 0.000000090 -0.000000290 -0.000001185 12 6 0.000000163 -0.000001036 0.000001036 13 6 -0.000000116 0.000000275 0.000000169 14 6 -0.000000052 0.000000798 -0.000002073 15 6 0.000000210 -0.000000792 -0.000001277 16 6 0.000000145 -0.000000574 -0.000000176 17 6 -0.000000211 0.000001427 0.000000530 18 6 0.000000216 -0.000000858 -0.000001264 19 6 0.000000117 -0.000000404 0.000000000 20 6 -0.000000319 0.000001701 0.000000422 21 6 0.000000115 -0.000001336 0.000002940 22 6 0.000000447 -0.000002081 -0.000001468 23 6 -0.000000144 0.000000753 0.000000264 24 6 0.000000152 -0.000000299 -0.000001062 25 6 -0.000000265 0.000000249 0.000003900 26 6 0.000000247 -0.000000942 -0.000001323 27 6 -0.000000134 0.000000920 -0.000000719 28 6 0.000000111 -0.000000393 -0.000001172 29 6 -0.000000206 0.000001484 -0.000000537 30 6 -0.000000074 0.000000837 -0.000000780 31 6 -0.000000323 0.000001359 -0.000000574 32 1 0.000000270 -0.000001006 -0.000001495 33 1 0.000000154 -0.000001080 0.000001075 34 1 0.000000312 -0.000001841 0.000000733 35 1 -0.000000196 0.000001506 -0.000001799 36 1 -0.000000099 0.000001148 -0.000002044 37 1 0.000000043 0.000000521 -0.000003011 38 1 -0.000000274 0.000001153 0.000001359 39 1 -0.000000429 0.000002150 0.000000591 40 1 0.000000211 -0.000001126 -0.000000236 41 1 -0.000000516 0.000002592 0.000000643 42 1 0.000000311 -0.000002221 0.000002662 43 1 0.000000594 -0.000002793 -0.000001641 44 1 -0.000000367 0.000000876 0.000004597 45 1 0.000000418 -0.000001884 -0.000001624 46 1 -0.000000239 0.000001412 -0.000000534 47 1 0.000000218 -0.000000899 -0.000001340 48 1 -0.000000434 0.000002417 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004597 RMS 0.000001254 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 0.000000024 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 Trust test= 0.00D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.15893315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63845 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 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-0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 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 0.000042 0.000004 NO Predicted change in Energy=-1.089626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747123 -1.709284 2.571363 2 9 0 -3.564331 -1.101374 1.742725 3 9 0 -7.000660 -1.092414 -1.427732 4 8 0 -0.861641 0.273320 -1.259794 5 7 0 -2.120088 2.033935 0.719856 6 7 0 1.546551 -1.026235 0.237135 7 7 0 -1.816548 2.732711 -0.393804 8 7 0 -3.498998 3.732993 0.722358 9 7 0 8.638064 0.955720 -1.671389 10 6 0 -1.551098 -0.214869 -0.139030 11 6 0 -0.886726 -1.567971 0.262912 12 6 0 -1.421548 0.801588 1.018286 13 6 0 -3.028171 -0.455076 -0.473508 14 6 0 -0.802807 -2.519062 -0.932059 15 6 0 0.476091 -1.389264 0.874510 16 6 0 -3.962145 -0.883083 0.470042 17 6 0 -3.505829 -0.255424 -1.770191 18 6 0 2.646856 -0.972237 1.061827 19 6 0 -5.298110 -1.104220 0.181648 20 6 0 -4.838138 -0.464456 -2.111027 21 6 0 -3.125324 2.640831 1.368296 22 6 0 2.399012 -1.310577 2.369015 23 6 0 -5.713735 -0.885733 -1.123063 24 6 0 3.941203 -0.567677 0.495453 25 6 0 -2.673245 3.739747 -0.348563 26 6 0 5.121317 -0.598919 1.252624 27 6 0 4.005403 -0.136992 -0.837288 28 6 0 6.329455 -0.207887 0.701071 29 6 0 5.208884 0.255679 -1.400049 30 6 0 6.380256 0.223348 -0.632135 31 6 0 7.625023 0.627075 -1.205551 32 1 0 -1.531945 -2.012258 1.027368 33 1 0 -0.362450 1.029540 1.164162 34 1 0 -1.834799 0.404886 1.945655 35 1 0 -0.143714 -2.105470 -1.696708 36 1 0 -1.792615 -2.678752 -1.367350 37 1 0 -0.405897 -3.486470 -0.613697 38 1 0 -1.052404 1.228917 -1.322069 39 1 0 -2.797170 0.066024 -2.525146 40 1 0 -5.986652 -1.434896 0.949977 41 1 0 -5.197089 -0.306520 -3.121710 42 1 0 -3.540205 2.262370 2.292244 43 1 0 3.081812 -1.342849 3.205990 44 1 0 -2.693180 4.502177 -1.115173 45 1 0 5.103096 -0.938035 2.283139 46 1 0 3.093002 -0.114392 -1.422593 47 1 0 7.237087 -0.236662 1.294415 48 1 0 5.248621 0.589015 -2.431668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603977 4.267252 6.291343 0.000000 5 N 5.065636 3.600315 6.181115 2.932996 0.000000 6 N 2.560129 5.328561 8.708099 3.119139 4.800198 7 N 5.924183 4.724374 6.524998 2.776758 1.349319 8 N 7.146100 4.941308 6.337908 4.780577 2.188195 9 N 9.347199 12.836910 15.774153 9.533072 11.073320 10 C 3.855038 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094693 6.361181 2.389481 3.834541 12 C 3.663286 2.955943 6.379400 2.404624 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905841 14 C 3.915608 4.097599 6.379216 2.812165 5.019346 15 C 1.747907 4.142667 7.828809 3.018107 4.299111 16 C 5.222582 1.351158 3.588585 3.733996 3.458985 17 C 6.249032 3.613811 3.609942 2.744413 3.655376 18 C 2.535926 6.249732 9.964282 4.387583 5.646040 19 C 6.528528 2.333015 2.342845 4.863911 4.498612 20 C 7.393883 4.108485 2.353237 4.132970 4.652274 21 C 5.946992 3.786426 6.064085 4.199550 1.341379 22 C 1.711330 5.999789 10.139859 5.129215 5.858989 23 C 7.487971 3.588757 1.338551 4.990483 4.983484 24 C 3.976784 7.627159 11.121976 5.182227 6.599847 25 C 7.065184 5.348268 6.575782 4.016014 2.087413 26 C 4.701655 8.713963 12.424580 6.547430 7.723581 27 C 4.970653 8.055270 11.063222 4.902549 6.682758 28 C 6.075740 9.988512 13.527977 7.469164 8.741904 29 C 6.288124 9.417427 12.283774 6.072171 7.833902 30 C 6.762370 10.309688 13.468969 7.269218 8.795564 31 C 8.187134 11.699638 14.728090 8.494207 10.032628 32 H 2.769452 2.339239 6.064691 3.302164 4.100262 33 H 3.272999 3.889418 7.435485 2.587784 2.072561 34 H 3.395225 2.302451 6.348840 3.352500 2.058586 35 H 4.378012 4.953638 6.936594 2.522887 5.184642 36 H 4.785770 3.911478 5.444617 3.097259 5.164599 37 H 3.825239 4.606204 7.062935 3.842027 5.932258 38 H 5.199051 4.597064 6.386039 0.976439 2.440791 39 H 6.456635 4.490666 4.496179 2.321715 3.855016 40 H 6.931660 2.570471 2.607491 5.836680 5.199622 41 H 8.349400 5.192342 2.596162 4.753846 5.450072 42 H 5.850908 3.408420 6.088312 4.873192 2.131038 43 H 2.446998 6.809602 11.099115 6.173010 6.681564 44 H 8.000531 6.350297 7.067640 4.610714 3.128576 45 H 4.433103 8.685795 12.660779 7.042574 7.965604 46 H 4.898828 7.437302 10.140936 3.976937 6.031724 47 H 6.776344 10.845245 14.520876 8.507259 9.645851 48 H 7.111679 9.897025 12.404837 6.229627 8.143572 6 7 8 9 10 6 N 0.000000 7 N 5.083128 0.000000 8 N 6.952931 2.253224 0.000000 9 N 7.606587 10.681237 12.678783 0.000000 10 C 3.224165 2.970455 4.485746 10.370025 0.000000 11 C 2.492986 4.448788 5.927501 10.041522 1.560074 12 C 3.572219 2.424718 3.605066 10.414120 1.545752 13 C 4.664689 3.411212 4.380833 11.812125 1.533402 14 C 3.019111 5.375733 7.006763 10.087159 2.549144 15 C 1.297660 4.884208 6.485522 8.865571 2.552638 16 C 5.515475 4.292293 4.646108 12.912482 2.575000 17 C 5.490906 3.698251 4.703224 12.204538 2.546233 18 C 1.376119 5.980591 7.747641 6.861637 4.431532 19 C 6.845330 5.212912 5.189200 14.208942 3.864437 20 C 6.825958 4.722365 5.238315 13.557957 3.841315 21 C 6.045933 2.196891 1.322757 12.266074 3.592387 22 C 2.313537 6.461602 7.933196 7.770890 4.805646 23 C 7.387938 5.367776 5.444563 14.479839 4.329657 24 C 2.451808 6.695897 8.596734 5.392258 5.540073 25 C 6.392519 1.322913 1.352326 11.723753 4.116079 26 C 3.740691 7.870480 9.662115 4.830555 6.826808 27 C 2.826851 6.505920 8.586344 4.832317 5.600743 28 C 4.874536 8.729447 10.589121 3.508878 7.925208 29 C 4.211456 7.516975 9.613716 3.510406 6.892673 30 C 5.067721 8.575623 10.571278 2.591160 7.958741 31 C 6.462399 9.707518 11.709287 1.162439 9.276181 32 H 3.327739 4.961396 6.080315 10.932578 2.142768 33 H 2.954636 2.728086 4.164346 9.436898 2.158644 34 H 4.049775 3.300329 3.916926 11.093570 2.193284 35 H 2.785946 5.282417 7.155240 9.300062 2.825148 36 H 4.056503 5.498390 6.956227 11.049927 2.763661 37 H 3.254032 6.380948 7.966992 10.131387 3.498595 38 H 3.777750 1.925354 4.054121 9.700610 1.932044 39 H 5.262237 3.551824 4.948283 11.501523 2.706501 40 H 7.577882 6.046855 5.739974 15.048884 4.727425 41 H 7.568124 5.301551 5.829068 13.968111 4.711479 42 H 6.396365 3.225999 2.151504 12.873537 4.000544 43 H 3.357286 7.318650 8.674080 7.742362 5.824547 44 H 7.096999 2.102348 2.148839 11.886288 4.950529 45 H 4.104014 8.277794 9.912142 5.632104 7.118157 46 H 2.444926 5.767849 7.928282 5.652853 4.819263 47 H 5.841530 9.676547 11.460756 3.490058 8.904349 48 H 4.841163 7.659304 9.815972 3.492967 7.220706 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900436 3.069617 0.000000 15 C 1.504414 2.901989 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824098 4.485282 17 C 3.565948 3.638283 1.396210 3.623927 4.912812 18 C 3.671426 4.438498 5.901749 4.274158 2.218382 19 C 4.436437 4.399977 2.450150 4.842506 5.822603 20 C 4.739935 4.802973 2.440806 4.679237 6.165203 21 C 4.893588 2.531437 3.603654 6.108208 5.427308 22 C 3.911266 4.569726 6.185963 4.754910 2.436670 23 C 5.068174 5.084811 2.796362 5.178943 6.523633 24 C 4.935946 5.559437 7.037310 5.324596 3.581297 25 C 5.633598 3.473874 4.211665 6.558330 6.141741 26 C 6.165645 6.695179 8.331530 6.599624 4.727128 27 C 5.214506 5.811703 7.050155 5.366761 4.117582 28 C 7.356296 7.822897 9.434294 7.673188 5.973910 29 C 6.576291 7.078771 8.319419 6.637668 5.502616 30 C 7.537836 7.995399 9.434190 7.694620 6.303147 31 C 8.912042 9.317530 10.733009 9.000072 7.713592 32 H 1.094573 2.816025 2.629855 2.151243 2.108007 33 H 2.798961 1.093128 3.462964 4.144952 2.576365 34 H 2.760912 1.090029 2.831258 4.230333 3.115532 35 H 2.163581 4.177923 3.541202 1.090941 2.740123 36 H 2.170765 4.235767 2.696347 1.093023 3.440312 37 H 2.163395 4.699188 4.010651 1.093055 2.718629 38 H 3.219036 2.407517 2.731216 3.776473 3.743812 39 H 3.754065 3.871602 2.129348 3.632916 4.938599 40 H 5.147719 5.083965 3.426217 5.620473 6.463345 41 H 5.623713 5.711583 3.426258 5.385130 7.023324 42 H 5.082387 2.871508 3.911020 6.383695 5.610261 43 H 4.945876 5.446551 7.187402 5.796308 3.496818 44 H 6.481443 4.456799 5.009822 7.273572 6.979412 45 H 6.352646 6.870016 8.599411 6.907738 4.857676 46 H 4.559831 5.213259 6.203676 4.604388 3.708127 47 H 8.296549 8.725031 10.418675 8.649072 6.871381 48 H 7.039591 7.512558 8.569119 6.966259 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636041 6.810996 0.000000 19 C 1.384513 2.782516 7.994661 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731635 4.287561 6.816615 4.489381 4.968121 22 C 6.652305 7.287902 1.372822 8.004551 8.553539 23 C 2.367712 2.385564 8.641800 1.386633 1.385719 24 C 7.909679 7.790309 1.469619 9.260197 9.158669 25 C 4.868463 4.321529 7.245375 5.534894 5.046619 26 C 9.121538 9.147844 2.509727 10.486504 10.512990 27 C 8.108488 7.569870 2.479904 9.408991 8.940797 28 C 10.316312 10.141114 3.778348 11.673623 11.519064 29 C 9.428775 8.737532 3.759335 10.712050 10.097858 30 C 10.459648 9.962885 4.270504 11.781719 11.336338 31 C 11.804688 11.180049 5.699206 13.112172 12.543592 32 H 2.737064 3.848248 4.306415 3.965321 4.814158 33 H 4.134940 4.488027 3.615730 5.466169 5.743750 34 H 2.891694 4.127452 4.771043 4.169369 5.121764 35 H 4.557351 3.838214 4.084240 5.576604 4.990210 36 H 3.362632 2.994979 5.340599 4.143312 3.838147 37 H 4.538613 4.624577 4.295120 5.499221 5.569499 38 H 4.017312 2.902305 4.920626 5.072544 4.221581 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646619 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084099 42 H 3.659553 4.779523 7.089170 4.344971 5.339382 43 H 7.570609 8.327177 2.219003 8.912165 9.579553 44 H 5.755363 4.870751 7.951385 6.316573 5.500910 45 H 9.244941 9.539865 2.743336 10.612680 10.879389 46 H 7.344934 6.609484 2.665950 8.600238 7.968655 47 H 11.248122 11.171499 4.654609 12.614359 12.548306 48 H 9.768582 8.819922 4.627223 10.996817 10.146690 21 22 23 24 25 21 C 0.000000 22 C 6.865373 0.000000 23 C 5.034222 8.842611 0.000000 24 C 7.809748 2.537811 9.794824 0.000000 25 C 2.087964 7.656291 5.589230 7.938336 0.000000 26 C 8.860951 3.027165 11.096148 1.402481 9.063279 27 C 7.964180 3.773350 9.752124 1.402074 7.737719 28 C 9.897132 4.409801 12.199400 2.423938 9.886059 29 C 9.100094 4.955238 10.985589 2.424430 8.681723 30 C 10.010095 5.216333 12.154657 2.801100 9.716551 31 C 11.236096 6.621420 13.424525 4.229821 10.792474 32 H 4.930144 4.212457 4.835367 5.685516 6.023397 33 H 3.204902 3.814904 6.126656 4.638933 3.869539 34 H 2.645420 4.587724 5.111641 6.034166 4.133730 35 H 6.388397 4.860805 5.730790 4.884355 6.510191 36 H 6.128445 5.779452 4.318538 6.387749 6.558244 37 H 6.990522 4.636659 5.932658 5.352275 7.578217 38 H 3.678119 5.655564 5.122436 5.609567 3.143105 39 H 4.679338 7.269674 3.373134 7.411563 4.271898 40 H 4.997373 8.505791 2.161841 9.976019 6.280271 41 H 5.756669 9.426396 2.144062 9.831604 5.516557 42 H 1.081221 6.931533 5.128265 8.198115 3.147717 43 H 7.601011 1.080641 9.813832 2.947278 8.460988 44 H 3.133524 8.476916 6.176843 8.503680 1.081383 45 H 9.019541 2.730977 11.340581 2.164020 9.448756 46 H 7.351727 4.035935 8.845524 2.145650 7.018371 47 H 10.754765 5.070998 13.190500 3.407457 10.803975 48 H 9.421922 5.897057 11.138249 3.408125 8.776241 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136431 8.072412 7.514963 8.387777 33 H 5.721137 4.944162 6.821090 6.181732 7.024295 34 H 7.062257 6.492024 8.281276 7.799326 8.611916 35 H 6.220033 4.672117 7.159056 5.857759 7.008488 36 H 7.680653 6.352836 8.737938 7.591637 8.703939 37 H 6.509317 5.543335 7.605438 6.793218 7.734014 38 H 6.934325 5.261381 7.787769 6.336956 7.532040 39 H 8.798644 7.011781 9.683945 8.086948 9.371947 40 H 11.143493 10.233281 12.379580 11.563767 12.577491 41 H 11.211146 9.483310 12.144323 10.562408 11.853846 42 H 9.180945 8.513936 10.297776 9.705998 10.541592 43 H 2.920385 4.319167 4.255577 5.319334 5.297538 44 H 9.627773 8.152922 10.338830 8.975329 10.043354 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341298 3.261742 0.000000 34 H 9.973350 2.603374 1.780094 0.000000 35 H 8.249928 3.058834 4.249790 4.735871 0.000000 36 H 9.982313 2.499367 4.712256 4.526213 1.776515 37 H 9.042523 2.476768 4.853557 4.871827 1.774490 38 H 8.699054 4.031752 2.587882 3.459652 3.476235 39 H 10.520372 4.305857 4.524071 4.585744 3.527396 40 H 13.934695 4.492633 6.144181 4.649091 6.449383 41 H 12.998070 5.792898 6.597536 6.122849 5.550085 42 H 11.814021 4.889321 3.590343 2.545345 6.820991 43 H 6.631972 5.145994 4.654055 5.368062 5.917944 44 H 11.022246 6.955344 4.763075 5.185873 7.106262 45 H 4.580463 6.837740 5.915713 7.074725 6.688132 46 H 4.597401 5.567256 4.465426 5.991492 3.809969 47 H 2.673269 8.950976 7.705401 9.117830 8.180189 48 H 2.674341 8.044105 6.678935 8.328848 6.072701 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977416 4.811926 0.000000 39 H 3.143791 4.689567 2.417421 0.000000 40 H 4.950467 6.148078 6.050198 4.949954 0.000000 41 H 4.505076 6.273573 4.772283 2.500857 4.298288 42 H 6.392291 7.163626 4.507820 5.346334 4.632122 43 H 6.816166 5.599039 6.648988 8.330263 9.345325 44 H 7.241572 8.324760 3.667314 4.655996 7.096523 45 H 7.994185 6.725711 7.455427 9.302792 11.180640 46 H 5.517993 4.926207 4.358781 5.995190 9.476969 47 H 9.725447 8.521582 8.815303 10.740902 13.282382 48 H 7.835183 7.203345 6.429899 8.063313 11.906431 41 42 43 44 45 41 H 0.000000 42 H 6.217343 0.000000 43 H 10.471579 7.594975 0.000000 44 H 5.780944 4.164694 9.283713 0.000000 45 H 11.649249 9.216796 2.258565 10.095859 0.000000 46 H 8.464604 7.965454 4.788842 7.408585 4.295500 47 H 13.195293 11.108143 4.705749 11.263788 2.454265 48 H 10.506712 10.117259 6.341162 8.950878 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off 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 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321708743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1327 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3367 2816. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000578 -0.000002435 -0.000001532 2 9 0.000000313 -0.000001767 -0.000000251 3 9 -0.000000184 0.000000982 0.000000221 4 8 -0.000000270 0.000001165 0.000000491 5 7 0.000000327 -0.000000794 0.000002049 6 7 -0.000000024 -0.000000365 -0.000001001 7 7 -0.000000490 0.000000362 0.000003221 8 7 -0.000000140 -0.000000642 0.000003794 9 7 -0.000000478 0.000001804 -0.000000440 10 6 0.000000003 0.000000056 0.000000260 11 6 0.000000201 -0.000000339 -0.000001311 12 6 0.000000040 -0.000001017 0.000000983 13 6 0.000000127 0.000000306 0.000000222 14 6 -0.000000073 0.000000880 -0.000002000 15 6 0.000000233 -0.000000560 -0.000001371 16 6 0.000000194 -0.000000598 0.000000084 17 6 -0.000000412 0.000001475 0.000000202 18 6 0.000000371 -0.000000841 -0.000001102 19 6 -0.000000246 -0.000000427 -0.000000291 20 6 -0.000000336 0.000001683 0.000000473 21 6 0.000000213 -0.000001518 0.000002990 22 6 0.000000348 -0.000001985 -0.000001627 23 6 -0.000000011 0.000000771 0.000000360 24 6 -0.000000026 -0.000000366 -0.000001135 25 6 -0.000000016 0.000000123 0.000003761 26 6 0.000000228 -0.000000878 -0.000001360 27 6 -0.000000078 0.000000881 -0.000000663 28 6 0.000000078 -0.000000367 -0.000001274 29 6 -0.000000218 0.000001442 -0.000000492 30 6 -0.000000214 0.000000798 -0.000000750 31 6 0.000000045 0.000001479 -0.000000680 32 1 0.000000257 -0.000001094 -0.000001454 33 1 0.000000138 -0.000001093 0.000001032 34 1 0.000000297 -0.000001853 0.000000837 35 1 -0.000000185 0.000001506 -0.000001824 36 1 -0.000000153 0.000001117 -0.000002073 37 1 0.000000077 0.000000500 -0.000003047 38 1 -0.000000261 0.000001078 0.000001363 39 1 -0.000000418 0.000002167 0.000000582 40 1 0.000000283 -0.000001126 -0.000000184 41 1 -0.000000460 0.000002595 0.000000709 42 1 0.000000225 -0.000002274 0.000002871 43 1 0.000000573 -0.000002787 -0.000001643 44 1 -0.000000439 0.000000923 0.000004645 45 1 0.000000426 -0.000001875 -0.000001528 46 1 -0.000000234 0.000001403 -0.000000564 47 1 0.000000218 -0.000000890 -0.000001296 48 1 -0.000000428 0.000002396 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004645 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000058 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= 1.51D-10 DEPred=-1.09D-11 R=-1.39D+01 Trust test=-1.39D+01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.71327316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63845 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91960 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94538 0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 -0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 -0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 -0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 -0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 -0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A78 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00001 0.00001 3.13334 D5 -2.80375 -0.00000 0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 -0.00000 -0.00000 1.39851 D8 3.10329 -0.00000 0.00000 -0.00001 -0.00001 3.10328 D9 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98960 0.00000 0.00000 -0.00001 -0.00001 -0.98961 D11 1.09528 -0.00000 0.00000 -0.00001 -0.00001 1.09527 D12 -3.12680 -0.00000 0.00000 -0.00001 -0.00001 -3.12681 D13 2.10345 -0.00000 0.00000 -0.00002 -0.00002 2.10343 D14 -2.09485 -0.00000 0.00000 -0.00002 -0.00002 -2.09487 D15 -0.03374 -0.00000 0.00000 -0.00002 -0.00002 -0.03377 D16 -0.00619 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D17 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D18 -3.10328 0.00000 0.00000 0.00001 0.00001 -3.10327 D19 0.04556 0.00000 0.00000 0.00001 0.00001 0.04557 D20 -0.00668 -0.00000 0.00000 -0.00000 -0.00000 -0.00669 D21 -3.12327 -0.00000 0.00000 -0.00000 -0.00000 -3.12327 D22 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D23 -3.13440 -0.00000 0.00000 -0.00000 -0.00000 -3.13440 D24 0.00464 -0.00000 0.00000 -0.00000 -0.00000 0.00464 D25 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D26 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D27 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D30 -0.91555 -0.00000 0.00000 -0.00001 -0.00001 -0.91556 D31 1.25025 -0.00000 0.00000 -0.00001 -0.00001 1.25025 D32 -2.98393 -0.00000 0.00000 -0.00001 -0.00001 -2.98394 D33 -2.98615 -0.00000 0.00000 -0.00001 -0.00001 -2.98616 D34 -0.82035 -0.00000 0.00000 -0.00001 -0.00001 -0.82035 D35 1.22866 -0.00000 0.00000 -0.00001 -0.00001 1.22865 D36 1.18097 -0.00000 0.00000 -0.00001 -0.00001 1.18096 D37 -2.93641 -0.00000 0.00000 -0.00001 -0.00001 -2.93642 D38 -0.88741 -0.00000 0.00000 -0.00001 -0.00001 -0.88742 D39 1.16969 -0.00000 0.00000 0.00000 0.00000 1.16969 D40 -0.91474 -0.00000 0.00000 0.00000 0.00000 -0.91473 D41 -3.01566 -0.00000 0.00000 0.00000 0.00000 -3.01566 D42 -3.06226 -0.00000 0.00000 0.00000 0.00000 -3.06226 D43 1.13650 0.00000 0.00000 0.00000 0.00000 1.13650 D44 -0.96442 -0.00000 0.00000 0.00000 0.00000 -0.96442 D45 -0.95674 0.00000 0.00000 0.00000 0.00000 -0.95673 D46 -3.04116 0.00000 0.00000 0.00001 0.00001 -3.04116 D47 1.14110 0.00000 0.00000 0.00000 0.00000 1.14110 D48 -3.09023 0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 -0.00000 0.00000 -0.00000 -0.00000 0.05674 D50 1.13268 0.00000 0.00000 0.00000 0.00000 1.13269 D51 -2.00353 0.00000 0.00000 0.00000 0.00000 -2.00353 D52 -0.97995 -0.00000 0.00000 -0.00000 -0.00000 -0.97995 D53 2.16703 -0.00000 0.00000 -0.00000 -0.00000 2.16702 D54 1.12570 -0.00000 0.00000 -0.00001 -0.00001 1.12569 D55 -0.97617 -0.00000 0.00000 -0.00001 -0.00001 -0.97618 D56 -3.06616 -0.00000 0.00000 -0.00001 -0.00001 -3.06617 D57 -1.06770 -0.00000 0.00000 -0.00001 -0.00001 -1.06771 D58 3.11361 0.00000 0.00000 -0.00001 -0.00001 3.11360 D59 1.02362 -0.00000 0.00000 -0.00001 -0.00001 1.02361 D60 -3.11751 -0.00000 0.00000 -0.00001 -0.00001 -3.11752 D61 1.06379 -0.00000 0.00000 -0.00001 -0.00001 1.06379 D62 -1.02619 -0.00000 0.00000 -0.00001 -0.00001 -1.02620 D63 1.92719 -0.00000 0.00000 -0.00003 -0.00003 1.92716 D64 -1.24110 -0.00000 0.00000 -0.00003 -0.00003 -1.24114 D65 -2.17869 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0.00000 0.00000 0.00000 3.13241 D84 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00174 0.00000 0.00000 0.00000 0.00000 0.00175 D86 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13559 D87 3.13901 0.00000 0.00000 0.00001 0.00001 3.13902 D88 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D89 -3.04735 -0.00000 0.00000 -0.00006 -0.00006 -3.04741 D90 0.09483 -0.00000 0.00000 -0.00006 -0.00006 0.09477 D91 0.09874 -0.00000 0.00000 -0.00007 -0.00007 0.09867 D92 -3.04227 -0.00000 0.00000 -0.00007 -0.00007 -3.04234 D93 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D102 0.01225 -0.00000 0.00000 -0.00001 -0.00001 0.01224 D103 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 0.00000 -0.00001 -0.00001 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 0.00001 0.00001 3.13216 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.329983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709238 2.571366 2 9 0 -3.564339 -1.101404 1.742711 3 9 0 -7.000645 -1.092424 -1.427771 4 8 0 -0.861640 0.273362 -1.259768 5 7 0 -2.120121 2.033934 0.719895 6 7 0 1.546562 -1.026229 0.237130 7 7 0 -1.816578 2.732732 -0.393749 8 7 0 -3.499068 3.732962 0.722397 9 7 0 8.638094 0.955626 -1.671425 10 6 0 -1.551100 -0.214852 -0.139015 11 6 0 -0.886717 -1.567954 0.262907 12 6 0 -1.421569 0.801592 1.018315 13 6 0 -3.028169 -0.455066 -0.473508 14 6 0 -0.802790 -2.519026 -0.932078 15 6 0 0.476099 -1.389242 0.874508 16 6 0 -3.962145 -0.883096 0.470029 17 6 0 -3.505819 -0.255397 -1.770191 18 6 0 2.646865 -0.972219 1.061825 19 6 0 -5.298106 -1.104240 0.181621 20 6 0 -4.838124 -0.464435 -2.111039 21 6 0 -3.125382 2.640799 1.368326 22 6 0 2.399015 -1.310536 2.369018 23 6 0 -5.713724 -0.885736 -1.123088 24 6 0 3.941215 -0.567679 0.495447 25 6 0 -2.673297 3.739749 -0.348509 26 6 0 5.121316 -0.598842 1.252642 27 6 0 4.005435 -0.137094 -0.837326 28 6 0 6.329458 -0.207835 0.701082 29 6 0 5.208921 0.255554 -1.400094 30 6 0 6.380279 0.223298 -0.632156 31 6 0 7.625050 0.627001 -1.205579 32 1 0 -1.531931 -2.012258 1.027357 33 1 0 -0.362474 1.029554 1.164199 34 1 0 -1.834820 0.404874 1.945678 35 1 0 -0.143708 -2.105414 -1.696725 36 1 0 -1.792598 -2.678725 -1.367365 37 1 0 -0.405863 -3.486433 -0.613733 38 1 0 -1.052411 1.228957 -1.322030 39 1 0 -2.797158 0.066070 -2.525137 40 1 0 -5.986650 -1.434935 0.949942 41 1 0 -5.197069 -0.306485 -3.121722 42 1 0 -3.540272 2.262317 2.292262 43 1 0 3.081812 -1.342801 3.205995 44 1 0 -2.693235 4.502191 -1.115109 45 1 0 5.103081 -0.937873 2.283185 46 1 0 3.093045 -0.114551 -1.422651 47 1 0 7.237078 -0.236548 1.294447 48 1 0 5.248671 0.588812 -2.431738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740795 4.675494 0.000000 4 O 4.603956 4.267253 6.291342 0.000000 5 N 5.065607 3.600314 6.181109 2.932994 0.000000 6 N 2.560129 5.328577 8.708102 3.119147 4.800232 7 N 5.924152 4.724376 6.524996 2.776759 1.349319 8 N 7.146075 4.941295 6.337871 4.780568 2.188195 9 N 9.347201 12.836942 15.774157 9.533094 11.073407 10 C 3.855022 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094697 6.361182 2.389480 3.834543 12 C 3.663259 2.955944 6.379399 2.404622 1.447652 13 C 5.009695 2.369992 4.134902 2.417159 2.905837 14 C 3.915624 4.097597 6.379209 2.812166 5.019345 15 C 1.747908 4.142676 7.828812 3.018100 4.299116 16 C 5.222581 1.351158 3.588586 3.733996 3.458981 17 C 6.249024 3.613812 3.609941 2.744413 3.655370 18 C 2.535927 6.249748 9.964286 4.387581 5.646063 19 C 6.528531 2.333015 2.342845 4.863910 4.498607 20 C 7.393880 4.108485 2.353237 4.132969 4.652266 21 C 5.946969 3.786414 6.064056 4.199543 1.341379 22 C 1.711330 5.999799 10.139861 5.129199 5.858982 23 C 7.487971 3.588757 1.338551 4.990482 4.983477 24 C 3.976784 7.627180 11.121980 5.182234 6.599891 25 C 7.065155 5.348263 6.575762 4.016009 2.087414 26 C 4.701655 8.713974 12.424580 6.547420 7.723583 27 C 4.970655 8.055307 11.063231 4.902586 6.682869 28 C 6.075740 9.988527 13.527977 7.469161 8.741926 29 C 6.288126 9.417465 12.283783 6.072209 7.834018 30 C 6.762372 10.309717 13.468974 7.269236 8.795638 31 C 8.187136 11.699668 14.728095 8.494228 10.032710 32 H 2.769455 2.339246 6.064700 3.302164 4.100265 33 H 3.272967 3.889421 7.435483 2.587780 2.072560 34 H 3.395201 2.302456 6.348844 3.352500 2.058586 35 H 4.378030 4.953633 6.936576 2.522882 5.184637 36 H 4.785781 3.911468 5.444608 3.097270 5.164599 37 H 3.825266 4.606209 7.062938 3.842024 5.932259 38 H 5.199024 4.597064 6.386038 0.976439 2.440789 39 H 6.456625 4.490667 4.496179 2.321715 3.855010 40 H 6.931665 2.570470 2.607493 5.836679 5.199617 41 H 8.349396 5.192342 2.596162 4.753845 5.450064 42 H 5.850890 3.408402 6.088277 4.873184 2.131038 43 H 2.446997 6.809611 11.099118 6.172992 6.681552 44 H 8.000501 6.350293 7.067620 4.610711 3.128576 45 H 4.433104 8.685795 12.660777 7.042550 7.965561 46 H 4.898831 7.437349 10.140949 3.977001 6.031881 47 H 6.776344 10.845254 14.520874 8.507248 9.645848 48 H 7.111681 9.897071 12.404848 6.229681 8.143726 6 7 8 9 10 6 N 0.000000 7 N 5.083159 0.000000 8 N 6.952969 2.253224 0.000000 9 N 7.606586 10.681326 12.678907 0.000000 10 C 3.224179 2.970457 4.485738 10.370052 0.000000 11 C 2.492986 4.448790 5.927497 10.041520 1.560074 12 C 3.572251 2.424718 3.605066 10.414184 1.545752 13 C 4.664697 3.411212 4.380812 11.812144 1.533402 14 C 3.019097 5.375734 7.006750 10.087127 2.549144 15 C 1.297660 4.884210 6.485527 8.865571 2.552637 16 C 5.515486 4.292294 4.646087 12.912504 2.575000 17 C 5.490908 3.698249 4.703195 12.204546 2.546233 18 C 1.376119 5.980608 7.747673 6.861638 4.431538 19 C 6.845338 5.212912 5.189172 14.208959 3.864437 20 C 6.825959 4.722362 5.238279 13.557960 3.841314 21 C 6.045971 2.196891 1.322757 12.266184 3.592379 22 C 2.313537 6.461587 7.933197 7.770893 4.805638 23 C 7.387942 5.367774 5.444528 14.479847 4.329656 24 C 2.451807 6.695936 8.596792 5.392259 5.540086 25 C 6.392553 1.322913 1.352326 11.723865 4.116076 26 C 3.740694 7.870474 9.662128 4.830556 6.826807 27 C 2.826849 6.506034 8.586479 4.832317 5.600782 28 C 4.874537 8.729461 10.589158 3.508879 7.925213 29 C 4.211453 7.517098 9.613865 3.510406 6.892712 30 C 5.067721 8.575695 10.571379 2.591161 7.958765 31 C 6.462399 9.707601 11.709402 1.162439 9.276207 32 H 3.327737 4.961400 6.080311 10.932574 2.142770 33 H 2.954678 2.728082 4.164351 9.436973 2.158644 34 H 4.049807 3.300329 3.916926 11.093632 2.193286 35 H 2.785937 5.282413 7.155224 9.300034 2.825144 36 H 4.056493 5.498397 6.956212 11.049900 2.763664 37 H 3.254003 6.380949 7.966983 10.131326 3.498595 38 H 3.777765 1.925355 4.054115 9.700654 1.932045 39 H 5.262237 3.551822 4.948257 11.501527 2.706502 40 H 7.577891 6.046855 5.739947 15.048903 4.727424 41 H 7.568122 5.301547 5.829030 13.968107 4.711478 42 H 6.396404 3.225999 2.151504 12.873649 4.000535 43 H 3.357286 7.318630 8.674077 7.742368 5.824538 44 H 7.097031 2.102349 2.148838 11.886405 4.950527 45 H 4.104020 8.277741 9.912101 5.632104 7.118142 46 H 2.444921 5.768020 7.928464 5.652852 4.819322 47 H 5.841532 9.676534 11.460763 3.490060 8.904345 48 H 4.841159 7.659473 9.816170 3.492966 7.220758 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523221 2.527032 0.000000 14 C 1.529565 3.900438 3.069613 0.000000 15 C 1.504414 2.901995 3.869073 2.485099 0.000000 16 C 3.157560 3.097309 1.394914 3.824093 4.485286 17 C 3.565948 3.638281 1.396210 3.623922 4.912810 18 C 3.671426 4.438518 5.901754 4.274152 2.218382 19 C 4.436439 4.399977 2.450151 4.842500 5.822608 20 C 4.739935 4.802971 2.440806 4.679232 6.165202 21 C 4.893585 2.531437 3.603635 6.108198 5.427315 22 C 3.911266 4.569719 6.185960 4.754917 2.436670 23 C 5.068175 5.084809 2.796361 5.178937 6.523635 24 C 4.935945 5.559473 7.037320 5.324582 3.581297 25 C 5.633596 3.473874 4.211655 6.558324 6.141743 26 C 6.165648 6.695182 8.331528 6.599632 4.727130 27 C 5.214501 5.811790 7.050181 5.366713 4.117580 28 C 7.356297 7.822914 9.434297 7.673186 5.973911 29 C 6.576287 7.078859 8.319446 6.637620 5.502615 30 C 7.537835 7.995455 9.434205 7.694594 6.303147 31 C 8.912041 9.317591 10.733027 9.000044 7.713592 32 H 1.094573 2.816028 2.629861 2.151242 2.108007 33 H 2.798965 1.093128 3.462963 4.144958 2.576374 34 H 2.760918 1.090029 2.831261 4.230337 3.115542 35 H 2.163581 4.177924 3.541189 1.090941 2.740128 36 H 2.170765 4.235769 2.696345 1.093023 3.440312 37 H 2.163395 4.699191 4.010652 1.093056 2.718626 38 H 3.219036 2.407516 2.731216 3.776474 3.743807 39 H 3.754065 3.871601 2.129349 3.632914 4.938596 40 H 5.147721 5.083965 3.426217 5.620467 6.463351 41 H 5.623713 5.711580 3.426257 5.385124 7.023321 42 H 5.082382 2.871509 3.910999 6.383683 5.610271 43 H 4.945875 5.446540 7.187397 5.796316 3.496817 44 H 6.481442 4.456800 5.009813 7.273566 6.979415 45 H 6.352654 6.869985 8.599400 6.907769 4.857682 46 H 4.559824 5.213383 6.203715 4.604313 3.708124 47 H 8.296552 8.725030 10.418672 8.649081 6.871383 48 H 7.039584 7.512672 8.569156 6.966192 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636051 6.810996 0.000000 19 C 1.384513 2.782517 7.994670 0.000000 20 C 2.757631 1.391010 8.145549 2.424299 0.000000 21 C 3.731615 4.287537 6.816647 4.489356 4.968093 22 C 6.652309 7.287896 1.372822 8.004557 8.553535 23 C 2.367712 2.385564 8.641803 1.386632 1.385719 24 C 7.909693 7.790311 1.469619 9.260208 9.158669 25 C 4.868453 4.321512 7.245399 5.534880 5.046598 26 C 9.121543 9.147837 2.509727 10.486509 10.512985 27 C 8.108516 7.569885 2.479904 9.409012 8.940806 28 C 10.316320 10.141111 3.778348 11.673630 11.519060 29 C 9.428803 8.737547 3.759335 10.712072 10.097868 30 C 10.459668 9.962891 4.270505 11.781735 11.336341 31 C 11.804709 11.180057 5.699207 13.112189 12.543596 32 H 2.737072 3.848255 4.306414 3.965330 4.814166 33 H 4.134941 4.488024 3.615757 5.466169 5.743747 34 H 2.891699 4.127454 4.771066 4.169374 5.121766 35 H 4.557340 3.838196 4.084241 5.576590 4.990191 36 H 3.362623 2.994982 5.340595 4.143302 3.838145 37 H 4.538617 4.624577 4.295103 5.499225 5.569500 38 H 4.017312 2.902304 4.920628 5.072544 4.221579 39 H 3.350989 1.084197 6.601645 3.866640 2.149058 40 H 2.152548 3.865871 8.646629 1.083406 3.410365 41 H 3.841639 2.165542 8.914738 3.399808 1.084098 42 H 3.659527 4.779498 7.089207 4.344939 5.339350 43 H 7.570612 8.327170 2.219003 8.912170 9.579549 44 H 5.755355 4.870736 7.951406 6.316560 5.500891 45 H 9.244937 9.539853 2.743337 10.612679 10.879380 46 H 7.344971 6.609510 2.665950 8.600267 7.968672 47 H 11.248124 11.171491 4.654609 12.614362 12.548298 48 H 9.768618 8.819945 4.627223 10.996845 10.146704 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034194 8.842612 0.000000 24 C 7.809804 2.537812 9.794828 0.000000 25 C 2.087964 7.656283 5.589212 7.938385 0.000000 26 C 8.860964 3.027165 11.096148 1.402481 9.063280 27 C 7.964304 3.773353 9.752137 1.402074 7.737849 28 C 9.897168 4.409801 12.199401 2.423938 9.886084 29 C 9.100228 4.955241 10.985602 2.424430 8.681866 30 C 10.010186 5.216336 12.154665 2.801101 9.716641 31 C 11.236199 6.621423 13.424533 4.229822 10.792577 32 H 4.930141 4.212458 4.835376 5.685514 6.023397 33 H 3.204908 3.814896 6.126654 4.638979 3.869540 34 H 2.645420 4.587723 5.111643 6.034203 4.133731 35 H 6.388384 4.860816 5.730773 4.884346 6.510179 36 H 6.128431 5.779457 4.318531 6.387738 6.558240 37 H 6.990516 4.636666 5.932660 5.352242 7.578212 38 H 3.678113 5.655546 5.122435 5.609584 3.143101 39 H 4.679318 7.269663 3.373134 7.411561 4.271881 40 H 4.997350 8.505799 2.161842 9.976032 6.280258 41 H 5.756640 9.426390 2.144062 9.831600 5.516534 42 H 1.081222 6.931543 5.128231 8.198175 3.147717 43 H 7.601010 1.080640 9.813833 2.947280 8.460975 44 H 3.133525 8.476906 6.176825 8.503728 1.081383 45 H 9.019505 2.730974 11.340577 2.164021 9.448705 46 H 7.351894 4.035940 8.845544 2.145650 7.018554 47 H 10.754774 5.070997 13.190497 3.407457 10.803971 48 H 9.422097 5.897060 11.138266 3.408126 8.776436 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136424 8.072412 7.514956 8.387774 33 H 5.721141 4.944269 6.821112 6.181838 7.024362 34 H 7.062263 6.492104 8.281296 7.799408 8.611971 35 H 6.220048 4.672069 7.159061 5.857712 7.008467 36 H 7.680661 6.352796 8.737938 7.591596 8.703918 37 H 6.509320 5.543250 7.605425 6.793131 7.733962 38 H 6.934313 5.261448 7.787769 6.337025 7.532075 39 H 8.798634 7.011794 9.683937 8.086960 9.371950 40 H 11.143500 10.233302 12.379589 11.563789 12.577508 41 H 11.211137 9.483313 12.144315 10.562410 11.853843 42 H 9.180966 8.514058 10.297819 9.706130 10.541686 43 H 2.920383 4.319173 4.255578 5.319340 5.297542 44 H 9.627772 8.153054 10.338853 8.975478 10.043446 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146964 3.872708 1.084750 3.408245 2.158093 48 H 3.873164 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341370 3.261744 0.000000 34 H 9.973410 2.603379 1.780094 0.000000 35 H 8.249904 3.058834 4.249796 4.735874 0.000000 36 H 9.982289 2.499364 4.712262 4.526215 1.776515 37 H 9.042466 2.476772 4.853562 4.871834 1.774489 38 H 8.699095 4.031753 2.587877 3.459651 3.476229 39 H 10.520376 4.305863 4.524067 4.585746 3.527379 40 H 13.934713 4.492640 6.144181 4.649095 6.449369 41 H 12.998067 5.792905 6.597532 6.122850 5.550065 42 H 11.814126 4.889316 3.590352 2.545345 6.820978 43 H 6.631977 5.145994 4.654042 5.368057 5.917957 44 H 11.022354 6.955345 4.763076 5.185875 7.106251 45 H 4.580462 6.837748 5.915674 7.074698 6.688171 46 H 4.597401 5.567246 4.465577 5.991602 3.809884 47 H 2.673270 8.950978 7.705400 9.117832 8.180206 48 H 2.674341 8.044095 6.679069 8.328952 6.072631 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977426 4.811924 0.000000 39 H 3.143800 4.689566 2.417419 0.000000 40 H 4.950455 6.148081 6.050197 4.949954 0.000000 41 H 4.505076 6.273574 4.772281 2.500856 4.298288 42 H 6.392272 7.163620 4.507814 5.346312 4.632091 43 H 6.816171 5.599050 6.648966 8.330251 9.345334 44 H 7.241570 8.324755 3.667312 4.655980 7.096511 45 H 7.994215 6.725753 7.455388 9.302776 11.180642 46 H 5.517930 4.926083 4.358893 5.995214 9.476997 47 H 9.725458 8.521588 8.815288 10.740889 13.282387 48 H 7.835124 7.203230 6.429999 8.063334 11.906459 41 42 43 44 45 41 H 0.000000 42 H 6.217310 0.000000 43 H 10.471572 7.594984 0.000000 44 H 5.780921 4.164694 9.283697 0.000000 45 H 11.649239 9.216770 2.258556 10.095803 0.000000 46 H 8.464613 7.965612 4.788850 7.408773 4.295500 47 H 13.195282 11.108161 4.705746 11.263780 2.454262 48 H 10.506718 10.117426 6.341170 8.951085 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758251 0.0625999 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7314340187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 648. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1633 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3010. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3305 2878. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 -0.000002160 -0.000001587 2 9 0.000000370 -0.000001705 -0.000000495 3 9 -0.000000152 0.000000991 0.000000288 4 8 -0.000000168 0.000001059 0.000000466 5 7 -0.000000037 -0.000000686 0.000002233 6 7 0.000000234 0.000000069 -0.000001177 7 7 -0.000000002 0.000000104 0.000002559 8 7 0.000000036 -0.000000839 0.000004152 9 7 -0.000000118 0.000001936 -0.000000536 10 6 0.000000028 0.000000087 -0.000000056 11 6 0.000000025 -0.000000270 -0.000001046 12 6 0.000000162 -0.000000904 0.000001114 13 6 -0.000000215 0.000000253 0.000000193 14 6 -0.000000033 0.000000683 -0.000002127 15 6 0.000000170 -0.000001070 -0.000001198 16 6 0.000000044 -0.000000669 -0.000000042 17 6 -0.000000250 0.000001407 0.000000517 18 6 0.000000079 -0.000000869 -0.000001298 19 6 0.000000390 -0.000000371 0.000000170 20 6 -0.000000301 0.000001696 0.000000480 21 6 -0.000000039 -0.000001287 0.000003057 22 6 0.000000564 -0.000002165 -0.000001501 23 6 -0.000000332 0.000000752 0.000000019 24 6 0.000000160 -0.000000245 -0.000001051 25 6 -0.000000333 0.000000134 0.000004171 26 6 0.000000205 -0.000001015 -0.000001258 27 6 -0.000000175 0.000000932 -0.000000717 28 6 0.000000206 -0.000000411 -0.000001035 29 6 -0.000000315 0.000001500 -0.000000609 30 6 -0.000000027 0.000000835 -0.000000776 31 6 -0.000000491 0.000001302 -0.000000545 32 1 0.000000210 -0.000000924 -0.000001518 33 1 0.000000172 -0.000001101 0.000001107 34 1 0.000000291 -0.000001887 0.000000696 35 1 -0.000000187 0.000001538 -0.000001791 36 1 -0.000000098 0.000001174 -0.000002034 37 1 0.000000012 0.000000544 -0.000002967 38 1 -0.000000277 0.000001174 0.000001366 39 1 -0.000000411 0.000002135 0.000000640 40 1 0.000000148 -0.000001130 -0.000000267 41 1 -0.000000538 0.000002586 0.000000637 42 1 0.000000302 -0.000002247 0.000002645 43 1 0.000000581 -0.000002807 -0.000001658 44 1 -0.000000311 0.000000809 0.000004592 45 1 0.000000409 -0.000001871 -0.000001702 46 1 -0.000000221 0.000001401 -0.000000492 47 1 0.000000228 -0.000000888 -0.000001370 48 1 -0.000000419 0.000002421 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004592 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000060 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= -1.01D-10 DEPred=-2.33D-11 R= 4.33D+00 Trust test= 4.33D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-6.16937593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40974 0.59026 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30307 -0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55553 0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 -0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 -0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 -0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 0.00000 1.56303 A2 1.87064 0.00000 -0.00000 0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 -0.00000 -0.00000 1.85559 A18 1.91960 -0.00000 -0.00000 0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 0.00000 2.14776 A28 2.10566 0.00000 -0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 -0.00000 0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 -0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.110714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709266 2.571364 2 9 0 -3.564334 -1.101387 1.742719 3 9 0 -7.000654 -1.092418 -1.427748 4 8 0 -0.861640 0.273338 -1.259783 5 7 0 -2.120101 2.033935 0.719872 6 7 0 1.546555 -1.026233 0.237133 7 7 0 -1.816559 2.732719 -0.393782 8 7 0 -3.499026 3.732980 0.722372 9 7 0 8.638075 0.955683 -1.671404 10 6 0 -1.551098 -0.214862 -0.139024 11 6 0 -0.886723 -1.567964 0.262910 12 6 0 -1.421556 0.801590 1.018298 13 6 0 -3.028170 -0.455072 -0.473508 14 6 0 -0.802801 -2.519047 -0.932066 15 6 0 0.476094 -1.389255 0.874509 16 6 0 -3.962145 -0.883089 0.470037 17 6 0 -3.505825 -0.255413 -1.770191 18 6 0 2.646859 -0.972230 1.061826 19 6 0 -5.298108 -1.104229 0.181637 20 6 0 -4.838132 -0.464447 -2.111032 21 6 0 -3.125347 2.640818 1.368307 22 6 0 2.399013 -1.310561 2.369016 23 6 0 -5.713730 -0.885735 -1.123073 24 6 0 3.941208 -0.567678 0.495451 25 6 0 -2.673265 3.739748 -0.348542 26 6 0 5.121317 -0.598888 1.252631 27 6 0 4.005415 -0.137034 -0.837304 28 6 0 6.329456 -0.207866 0.701075 29 6 0 5.208899 0.255628 -1.400067 30 6 0 6.380265 0.223328 -0.632144 31 6 0 7.625034 0.627046 -1.205563 32 1 0 -1.531939 -2.012258 1.027364 33 1 0 -0.362460 1.029545 1.164178 34 1 0 -1.834808 0.404881 1.945665 35 1 0 -0.143712 -2.105447 -1.696715 36 1 0 -1.792608 -2.678742 -1.367356 37 1 0 -0.405883 -3.486455 -0.613712 38 1 0 -1.052407 1.228933 -1.322052 39 1 0 -2.797165 0.066043 -2.525142 40 1 0 -5.986651 -1.434912 0.949963 41 1 0 -5.197081 -0.306505 -3.121714 42 1 0 -3.540233 2.262349 2.292250 43 1 0 3.081812 -1.342831 3.205992 44 1 0 -2.693201 4.502183 -1.115148 45 1 0 5.103090 -0.937969 2.283158 46 1 0 3.093019 -0.114457 -1.422616 47 1 0 7.237083 -0.236615 1.294428 48 1 0 5.248641 0.588933 -2.431696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603969 4.267252 6.291343 0.000000 5 N 5.065625 3.600315 6.181113 2.932995 0.000000 6 N 2.560129 5.328568 8.708100 3.119142 4.800211 7 N 5.924171 4.724376 6.524998 2.776758 1.349319 8 N 7.146091 4.941303 6.337893 4.780573 2.188195 9 N 9.347200 12.836922 15.774154 9.533081 11.073355 10 C 3.855032 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361181 2.389480 3.834542 12 C 3.663275 2.955944 6.379400 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417160 2.905839 14 C 3.915614 4.097598 6.379213 2.812165 5.019345 15 C 1.747907 4.142670 7.828810 3.018104 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458984 17 C 6.249029 3.613811 3.609941 2.744413 3.655373 18 C 2.535926 6.249738 9.964283 4.387582 5.646049 19 C 6.528530 2.333015 2.342845 4.863911 4.498611 20 C 7.393882 4.108485 2.353237 4.132969 4.652270 21 C 5.946984 3.786422 6.064073 4.199547 1.341379 22 C 1.711330 5.999793 10.139860 5.129209 5.858987 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627167 11.121977 5.182229 6.599865 25 C 7.065173 5.348267 6.575774 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547425 7.723582 27 C 4.970654 8.055284 11.063225 4.902563 6.682802 28 C 6.075740 9.988518 13.527977 7.469163 8.741913 29 C 6.288125 9.417442 12.283777 6.072186 7.833948 30 C 6.762371 10.309699 13.468971 7.269225 8.795593 31 C 8.187135 11.699650 14.728091 8.494215 10.032661 32 H 2.769453 2.339241 6.064695 3.302164 4.100263 33 H 3.272986 3.889419 7.435484 2.587782 2.072560 34 H 3.395216 2.302453 6.348841 3.352500 2.058586 35 H 4.378019 4.953635 6.936586 2.522884 5.184639 36 H 4.785774 3.911474 5.444613 3.097264 5.164599 37 H 3.825250 4.606206 7.062936 3.842026 5.932258 38 H 5.199040 4.597064 6.386039 0.976439 2.440789 39 H 6.456631 4.490666 4.496179 2.321715 3.855013 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753846 5.450069 42 H 5.850903 3.408413 6.088297 4.873189 2.131038 43 H 2.446998 6.809605 11.099116 6.173003 6.681560 44 H 8.000519 6.350297 7.067632 4.610712 3.128576 45 H 4.433103 8.685795 12.660778 7.042564 7.965586 46 H 4.898829 7.437320 10.140940 3.976962 6.031788 47 H 6.776344 10.845249 14.520875 8.507254 9.645849 48 H 7.111680 9.897043 12.404841 6.229648 8.143633 6 7 8 9 10 6 N 0.000000 7 N 5.083140 0.000000 8 N 6.952946 2.253224 0.000000 9 N 7.606586 10.681272 12.678832 0.000000 10 C 3.224171 2.970456 4.485742 10.370035 0.000000 11 C 2.492986 4.448788 5.927499 10.041521 1.560074 12 C 3.572232 2.424718 3.605066 10.414146 1.545752 13 C 4.664692 3.411212 4.380824 11.812132 1.533402 14 C 3.019105 5.375733 7.006757 10.087146 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292294 4.646100 12.912490 2.575000 17 C 5.490907 3.698250 4.703211 12.204541 2.546233 18 C 1.376119 5.980598 7.747654 6.861637 4.431534 19 C 6.845333 5.212913 5.189189 14.208948 3.864437 20 C 6.825959 4.722364 5.238299 13.557957 3.841314 21 C 6.045949 2.196891 1.322757 12.266118 3.592383 22 C 2.313537 6.461596 7.933197 7.770891 4.805643 23 C 7.387939 5.367776 5.444549 14.479842 4.329657 24 C 2.451807 6.695912 8.596757 5.392259 5.540078 25 C 6.392532 1.322913 1.352326 11.723797 4.116078 26 C 3.740692 7.870477 9.662120 4.830555 6.826808 27 C 2.826850 6.505965 8.586399 4.832317 5.600759 28 C 4.874536 8.729451 10.589135 3.508878 7.925210 29 C 4.211455 7.517024 9.613776 3.510406 6.892688 30 C 5.067721 8.575651 10.571318 2.591161 7.958750 31 C 6.462399 9.707550 11.709333 1.162439 9.276191 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954653 2.728084 4.164349 9.436928 2.158644 34 H 4.049789 3.300329 3.916926 11.093595 2.193285 35 H 2.785943 5.282415 7.155232 9.300051 2.825146 36 H 4.056499 5.498393 6.956220 11.049916 2.763662 37 H 3.254020 6.380948 7.966988 10.131362 3.498595 38 H 3.777755 1.925354 4.054118 9.700626 1.932045 39 H 5.262237 3.551823 4.948271 11.501524 2.706502 40 H 7.577885 6.046856 5.739964 15.048891 4.727424 41 H 7.568123 5.301549 5.829051 13.968109 4.711478 42 H 6.396381 3.225999 2.151504 12.873583 4.000540 43 H 3.357286 7.318642 8.674080 7.742365 5.824543 44 H 7.097012 2.102349 2.148838 11.886333 4.950528 45 H 4.104016 8.277772 9.912125 5.632104 7.118151 46 H 2.444924 5.767917 7.928355 5.652853 4.819286 47 H 5.841530 9.676541 11.460759 3.490059 8.904347 48 H 4.841162 7.659371 9.816051 3.492967 7.220726 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824096 4.485283 17 C 3.565948 3.638282 1.396210 3.623925 4.912811 18 C 3.671426 4.438506 5.901751 4.274156 2.218382 19 C 4.436437 4.399977 2.450151 4.842503 5.822605 20 C 4.739935 4.802972 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603646 6.108204 5.427311 22 C 3.911266 4.569724 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935946 5.559452 7.037314 5.324590 3.581297 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165646 6.695180 8.331529 6.599627 4.727129 27 C 5.214504 5.811738 7.050165 5.366741 4.117581 28 C 7.356296 7.822904 9.434295 7.673187 5.973910 29 C 6.576289 7.078806 8.319430 6.637649 5.502616 30 C 7.537835 7.995422 9.434196 7.694609 6.303147 31 C 8.912041 9.317554 10.733016 9.000061 7.713592 32 H 1.094573 2.816026 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144955 2.576369 34 H 2.760915 1.090029 2.831259 4.230335 3.115537 35 H 2.163581 4.177924 3.541196 1.090941 2.740125 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731217 3.776474 3.743809 39 H 3.754065 3.871601 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620470 6.463347 41 H 5.623713 5.711581 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911010 6.383690 5.610266 43 H 4.945876 5.446547 7.187400 5.796311 3.496817 44 H 6.481442 4.456799 5.009818 7.273569 6.979413 45 H 6.352649 6.870004 8.599407 6.907751 4.857679 46 H 4.559828 5.213310 6.203691 4.604357 3.708125 47 H 8.296550 8.725031 10.418673 8.649076 6.871382 48 H 7.039588 7.512604 8.569133 6.966231 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731627 4.287550 6.816628 4.489371 4.968109 22 C 6.652307 7.287900 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790310 1.469619 9.260201 9.158668 25 C 4.868460 4.321522 7.245384 5.534889 5.046610 26 C 9.121540 9.147841 2.509727 10.486506 10.512988 27 C 8.108499 7.569876 2.479904 9.408999 8.940800 28 C 10.316315 10.141113 3.778348 11.673625 11.519062 29 C 9.428786 8.737537 3.759335 10.712058 10.097861 30 C 10.459656 9.962887 4.270505 11.781725 11.336339 31 C 11.804696 11.180051 5.699206 13.112179 12.543593 32 H 2.737067 3.848251 4.306414 3.965324 4.814162 33 H 4.134940 4.488026 3.615741 5.466169 5.743749 34 H 2.891696 4.127453 4.771053 4.169371 5.121764 35 H 4.557346 3.838206 4.084241 5.576598 4.990202 36 H 3.362628 2.994981 5.340598 4.143307 3.838146 37 H 4.538615 4.624577 4.295113 5.499222 5.569499 38 H 4.017312 2.902305 4.920627 5.072545 4.221581 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659542 4.779512 7.089186 4.344958 5.339368 43 H 7.570610 8.327174 2.219003 8.912167 9.579552 44 H 5.755361 4.870745 7.951393 6.316568 5.500902 45 H 9.244939 9.539860 2.743336 10.612679 10.879385 46 H 7.344948 6.609494 2.665950 8.600250 7.968661 47 H 11.248122 11.171496 4.654609 12.614360 12.548302 48 H 9.768596 8.819931 4.627223 10.996828 10.146695 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034210 8.842611 0.000000 24 C 7.809771 2.537811 9.794825 0.000000 25 C 2.087964 7.656288 5.589223 7.938356 0.000000 26 C 8.860956 3.027165 11.096148 1.402481 9.063279 27 C 7.964230 3.773351 9.752129 1.402074 7.737771 28 C 9.897147 4.409801 12.199400 2.423938 9.886068 29 C 9.100148 4.955239 10.985593 2.424430 8.681780 30 C 10.010132 5.216334 12.154660 2.801100 9.716586 31 C 11.236137 6.621422 13.424527 4.229821 10.792514 32 H 4.930143 4.212458 4.835371 5.685515 6.023397 33 H 3.204905 3.814901 6.126655 4.638952 3.869540 34 H 2.645420 4.587724 5.111641 6.034182 4.133730 35 H 6.388391 4.860809 5.730782 4.884352 6.510185 36 H 6.128439 5.779454 4.318535 6.387745 6.558242 37 H 6.990519 4.636661 5.932658 5.352261 7.578215 38 H 3.678116 5.655556 5.122436 5.609573 3.143103 39 H 4.679329 7.269670 3.373134 7.411562 4.271890 40 H 4.997364 8.505795 2.161842 9.976024 6.280266 41 H 5.756656 9.426393 2.144062 9.831602 5.516547 42 H 1.081222 6.931539 5.128250 8.198140 3.147717 43 H 7.601012 1.080640 9.813833 2.947279 8.460983 44 H 3.133524 8.476912 6.176837 8.503699 1.081383 45 H 9.019527 2.730976 11.340580 2.164020 9.448734 46 H 7.351794 4.035937 8.845532 2.145650 7.018444 47 H 10.754769 5.070998 13.190498 3.407457 10.803972 48 H 9.421992 5.897058 11.138255 3.408125 8.776318 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136428 8.072412 7.514960 8.387776 33 H 5.721139 4.944206 6.821099 6.181775 7.024322 34 H 7.062260 6.492056 8.281284 7.799359 8.611939 35 H 6.220039 4.672098 7.159058 5.857740 7.008479 36 H 7.680656 6.352819 8.737938 7.591620 8.703931 37 H 6.509318 5.543300 7.605433 6.793182 7.733993 38 H 6.934319 5.261408 7.787768 6.336983 7.532053 39 H 8.798640 7.011786 9.683941 8.086952 9.371948 40 H 11.143495 10.233289 12.379583 11.563775 12.577497 41 H 11.211142 9.483311 12.144319 10.562408 11.853844 42 H 9.180955 8.513986 10.297794 9.706052 10.541630 43 H 2.920384 4.319170 4.255578 5.319337 5.297540 44 H 9.627772 8.152974 10.338838 8.975388 10.043390 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341327 3.261743 0.000000 34 H 9.973375 2.603376 1.780094 0.000000 35 H 8.249919 3.058834 4.249792 4.735872 0.000000 36 H 9.982304 2.499366 4.712258 4.526214 1.776515 37 H 9.042500 2.476770 4.853559 4.871830 1.774490 38 H 8.699069 4.031752 2.587880 3.459652 3.476232 39 H 10.520373 4.305860 4.524070 4.585745 3.527389 40 H 13.934702 4.492635 6.144181 4.649092 6.449376 41 H 12.998068 5.792901 6.597534 6.122849 5.550076 42 H 11.814063 4.889319 3.590347 2.545345 6.820985 43 H 6.631974 5.145994 4.654051 5.368061 5.917949 44 H 11.022288 6.955344 4.763075 5.185874 7.106257 45 H 4.580463 6.837743 5.915697 7.074714 6.688148 46 H 4.597401 5.567252 4.465488 5.991537 3.809934 47 H 2.673269 8.950977 7.705400 9.117831 8.180196 48 H 2.674341 8.044101 6.678990 8.328890 6.072672 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143795 4.689567 2.417420 0.000000 40 H 4.950461 6.148079 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772282 2.500857 4.298288 42 H 6.392283 7.163624 4.507817 5.346324 4.632109 43 H 6.816168 5.599043 6.648979 8.330258 9.345329 44 H 7.241571 8.324758 3.667312 4.655988 7.096520 45 H 7.994198 6.725729 7.455411 9.302786 11.180640 46 H 5.517968 4.926156 4.358826 5.995199 9.476980 47 H 9.725452 8.521584 8.815296 10.740897 13.282384 48 H 7.835159 7.203298 6.429938 8.063321 11.906442 41 42 43 44 45 41 H 0.000000 42 H 6.217328 0.000000 43 H 10.471576 7.594981 0.000000 44 H 5.780934 4.164694 9.283707 0.000000 45 H 11.649245 9.216787 2.258562 10.095835 0.000000 46 H 8.464607 7.965518 4.788845 7.408660 4.295500 47 H 13.195288 11.108151 4.705748 11.263783 2.454264 48 H 10.506714 10.117326 6.341165 8.950960 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318957790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2737 1995. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 55. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000511 -0.000002323 -0.000001567 2 9 0.000000346 -0.000001760 -0.000000253 3 9 -0.000000171 0.000000985 0.000000248 4 8 -0.000000229 0.000001058 0.000000486 5 7 -0.000000020 -0.000000711 0.000002318 6 7 0.000000040 -0.000000205 -0.000001118 7 7 -0.000000144 0.000000262 0.000002853 8 7 -0.000000054 -0.000000895 0.000004110 9 7 -0.000000361 0.000001835 -0.000000464 10 6 -0.000000027 0.000000022 0.000000163 11 6 0.000000106 -0.000000309 -0.000001228 12 6 0.000000145 -0.000001026 0.000001038 13 6 -0.000000026 0.000000293 0.000000168 14 6 -0.000000050 0.000000812 -0.000002068 15 6 0.000000212 -0.000000754 -0.000001282 16 6 0.000000085 -0.000000586 -0.000000172 17 6 -0.000000281 0.000001439 0.000000439 18 6 0.000000230 -0.000000852 -0.000001234 19 6 0.000000035 -0.000000407 -0.000000089 20 6 -0.000000333 0.000001689 0.000000473 21 6 0.000000099 -0.000001385 0.000002991 22 6 0.000000423 -0.000002070 -0.000001478 23 6 -0.000000147 0.000000750 0.000000279 24 6 0.000000118 -0.000000303 -0.000001074 25 6 -0.000000195 0.000000201 0.000003862 26 6 0.000000228 -0.000000928 -0.000001304 27 6 -0.000000134 0.000000901 -0.000000717 28 6 0.000000113 -0.000000385 -0.000001145 29 6 -0.000000237 0.000001463 -0.000000560 30 6 -0.000000133 0.000000818 -0.000000768 31 6 -0.000000148 0.000001425 -0.000000645 32 1 0.000000265 -0.000001019 -0.000001485 33 1 0.000000149 -0.000001082 0.000001073 34 1 0.000000310 -0.000001843 0.000000742 35 1 -0.000000200 0.000001505 -0.000001796 36 1 -0.000000107 0.000001145 -0.000002045 37 1 0.000000047 0.000000521 -0.000003014 38 1 -0.000000274 0.000001166 0.000001356 39 1 -0.000000418 0.000002156 0.000000600 40 1 0.000000233 -0.000001127 -0.000000230 41 1 -0.000000503 0.000002596 0.000000653 42 1 0.000000307 -0.000002222 0.000002668 43 1 0.000000590 -0.000002793 -0.000001641 44 1 -0.000000379 0.000000896 0.000004593 45 1 0.000000417 -0.000001864 -0.000001606 46 1 -0.000000235 0.000001395 -0.000000542 47 1 0.000000227 -0.000000883 -0.000001321 48 1 -0.000000427 0.000002398 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004593 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000018 Search for a local minimum. Step number 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= 4.23D-11 DEPred=-3.11D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.48837211D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73057 0.26943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 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=-3.117601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709260 2.571364 2 9 0 -3.564335 -1.101391 1.742717 3 9 0 -7.000652 -1.092419 -1.427753 4 8 0 -0.861640 0.273344 -1.259780 5 7 0 -2.120106 2.033935 0.719878 6 7 0 1.546557 -1.026232 0.237132 7 7 0 -1.816564 2.732722 -0.393774 8 7 0 -3.499036 3.732976 0.722380 9 7 0 8.638080 0.955668 -1.671409 10 6 0 -1.551099 -0.214859 -0.139022 11 6 0 -0.886721 -1.567962 0.262909 12 6 0 -1.421559 0.801590 1.018302 13 6 0 -3.028170 -0.455070 -0.473509 14 6 0 -0.802798 -2.519042 -0.932069 15 6 0 0.476095 -1.389252 0.874509 16 6 0 -3.962145 -0.883090 0.470035 17 6 0 -3.505823 -0.255409 -1.770191 18 6 0 2.646861 -0.972227 1.061826 19 6 0 -5.298108 -1.104231 0.181633 20 6 0 -4.838130 -0.464444 -2.111034 21 6 0 -3.125355 2.640813 1.368313 22 6 0 2.399014 -1.310556 2.369016 23 6 0 -5.713729 -0.885735 -1.123077 24 6 0 3.941209 -0.567678 0.495450 25 6 0 -2.673273 3.739748 -0.348533 26 6 0 5.121316 -0.598875 1.252635 27 6 0 4.005421 -0.137050 -0.837310 28 6 0 6.329456 -0.207857 0.701077 29 6 0 5.208905 0.255608 -1.400074 30 6 0 6.380269 0.223321 -0.632147 31 6 0 7.625038 0.627034 -1.205567 32 1 0 -1.531938 -2.012257 1.027362 33 1 0 -0.362463 1.029548 1.164182 34 1 0 -1.834810 0.404879 1.945668 35 1 0 -0.143711 -2.105439 -1.696718 36 1 0 -1.792606 -2.678737 -1.367358 37 1 0 -0.405879 -3.486450 -0.613717 38 1 0 -1.052408 1.228939 -1.322047 39 1 0 -2.797164 0.066050 -2.525141 40 1 0 -5.986650 -1.434918 0.949958 41 1 0 -5.197078 -0.306500 -3.121716 42 1 0 -3.540241 2.262341 2.292254 43 1 0 3.081812 -1.342825 3.205992 44 1 0 -2.693210 4.502185 -1.115137 45 1 0 5.103087 -0.937942 2.283165 46 1 0 3.093026 -0.114483 -1.422626 47 1 0 7.237082 -0.236595 1.294434 48 1 0 5.248649 0.588900 -2.431707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603966 4.267252 6.291342 0.000000 5 N 5.065621 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328569 8.708100 3.119143 4.800216 7 N 5.924166 4.724375 6.524997 2.776759 1.349319 8 N 7.146086 4.941300 6.337888 4.780572 2.188195 9 N 9.347201 12.836927 15.774155 9.533084 11.073368 10 C 3.855030 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663271 2.955944 6.379399 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417160 2.905838 14 C 3.915617 4.097597 6.379212 2.812166 5.019345 15 C 1.747908 4.142671 7.828810 3.018104 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249028 3.613811 3.609941 2.744413 3.655373 18 C 2.535927 6.249740 9.964284 4.387582 5.646052 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393881 4.108485 2.353237 4.132969 4.652270 21 C 5.946979 3.786419 6.064069 4.199546 1.341379 22 C 1.711330 5.999794 10.139860 5.129207 5.858986 23 C 7.487971 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627170 11.121978 5.182231 6.599871 25 C 7.065168 5.348265 6.575771 4.016011 2.087414 26 C 4.701655 8.713968 12.424579 6.547424 7.723581 27 C 4.970654 8.055290 11.063227 4.902569 6.682820 28 C 6.075740 9.988519 13.527977 7.469162 8.741915 29 C 6.288125 9.417447 12.283779 6.072192 7.833966 30 C 6.762371 10.309703 13.468972 7.269228 8.795604 31 C 8.187135 11.699654 14.728092 8.494218 10.032673 32 H 2.769454 2.339241 6.064695 3.302164 4.100263 33 H 3.272982 3.889419 7.435484 2.587782 2.072560 34 H 3.395212 2.302454 6.348842 3.352500 2.058586 35 H 4.378021 4.953635 6.936584 2.522884 5.184639 36 H 4.785776 3.911472 5.444612 3.097266 5.164599 37 H 3.825254 4.606206 7.062936 3.842026 5.932258 38 H 5.199037 4.597064 6.386039 0.976439 2.440790 39 H 6.456630 4.490666 4.496179 2.321715 3.855013 40 H 6.931662 2.570471 2.607492 5.836679 5.199619 41 H 8.349397 5.192342 2.596162 4.753845 5.450068 42 H 5.850898 3.408410 6.088293 4.873188 2.131038 43 H 2.446997 6.809606 11.099116 6.173001 6.681558 44 H 8.000515 6.350295 7.067629 4.610712 3.128576 45 H 4.433104 8.685794 12.660778 7.042560 7.965578 46 H 4.898829 7.437327 10.140943 3.976973 6.031812 47 H 6.776344 10.845249 14.520874 8.507252 9.645848 48 H 7.111680 9.897050 12.404843 6.229657 8.143658 6 7 8 9 10 6 N 0.000000 7 N 5.083145 0.000000 8 N 6.952951 2.253224 0.000000 9 N 7.606587 10.681286 12.678851 0.000000 10 C 3.224172 2.970456 4.485741 10.370039 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572236 2.424718 3.605066 10.414155 1.545752 13 C 4.664693 3.411212 4.380821 11.812135 1.533402 14 C 3.019103 5.375734 7.006756 10.087142 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552638 16 C 5.515481 4.292293 4.646097 12.912493 2.575000 17 C 5.490907 3.698249 4.703208 12.204543 2.546233 18 C 1.376119 5.980601 7.747658 6.861637 4.431535 19 C 6.845334 5.212912 5.189185 14.208951 3.864437 20 C 6.825959 4.722363 5.238295 13.557958 3.841314 21 C 6.045954 2.196891 1.322757 12.266134 3.592382 22 C 2.313537 6.461594 7.933197 7.770892 4.805642 23 C 7.387940 5.367775 5.444544 14.479843 4.329657 24 C 2.451807 6.695918 8.596765 5.392259 5.540080 25 C 6.392537 1.322913 1.352326 11.723814 4.116077 26 C 3.740693 7.870475 9.662121 4.830556 6.826807 27 C 2.826850 6.505984 8.586420 4.832317 5.600765 28 C 4.874537 8.729453 10.589140 3.508878 7.925211 29 C 4.211454 7.517044 9.613799 3.510406 6.892695 30 C 5.067721 8.575663 10.571333 2.591161 7.958754 31 C 6.462399 9.707563 11.709350 1.162439 9.276195 32 H 3.327738 4.961398 6.080312 10.932576 2.142769 33 H 2.954659 2.728084 4.164349 9.436939 2.158644 34 H 4.049792 3.300329 3.916926 11.093604 2.193285 35 H 2.785941 5.282415 7.155231 9.300047 2.825146 36 H 4.056498 5.498394 6.956219 11.049913 2.763663 37 H 3.254017 6.380949 7.966987 10.131354 3.498595 38 H 3.777758 1.925354 4.054118 9.700634 1.932045 39 H 5.262237 3.551823 4.948269 11.501525 2.706502 40 H 7.577886 6.046855 5.739960 15.048894 4.727424 41 H 7.568123 5.301549 5.829047 13.968109 4.711478 42 H 6.396386 3.225999 2.151504 12.873598 4.000539 43 H 3.357286 7.318640 8.674079 7.742366 5.824542 44 H 7.097017 2.102349 2.148838 11.886352 4.950528 45 H 4.104017 8.277763 9.912117 5.632104 7.118148 46 H 2.444923 5.767945 7.928384 5.652853 4.819296 47 H 5.841531 9.676539 11.460758 3.490059 8.904346 48 H 4.841161 7.659399 9.816083 3.492967 7.220735 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824095 4.485284 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438509 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842502 5.822605 20 C 4.739935 4.802972 2.440806 4.679234 6.165202 21 C 4.893586 2.531437 3.603644 6.108203 5.427312 22 C 3.911266 4.569723 6.185962 4.754914 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935946 5.559456 7.037315 5.324588 3.581297 25 C 5.633597 3.473874 4.211659 6.558327 6.141742 26 C 6.165647 6.695179 8.331529 6.599629 4.727129 27 C 5.214503 5.811751 7.050169 5.366734 4.117580 28 C 7.356296 7.822906 9.434295 7.673187 5.973911 29 C 6.576289 7.078820 8.319434 6.637642 5.502615 30 C 7.537835 7.995429 9.434198 7.694606 6.303147 31 C 8.912041 9.317563 10.733019 9.000057 7.713592 32 H 1.094573 2.816026 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115537 35 H 2.163581 4.177924 3.541195 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743809 39 H 3.754065 3.871601 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620469 6.463347 41 H 5.623713 5.711581 3.426257 5.385127 7.023322 42 H 5.082384 2.871508 3.911008 6.383688 5.610267 43 H 4.945876 5.446546 7.187400 5.796312 3.496817 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352651 6.869997 8.599405 6.907756 4.857680 46 H 4.559826 5.213329 6.203697 4.604346 3.708125 47 H 8.296551 8.725029 10.418673 8.649078 6.871382 48 H 7.039587 7.512621 8.569139 6.966221 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810996 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731624 4.287548 6.816632 4.489367 4.968106 22 C 6.652307 7.287899 1.372822 8.004554 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909686 7.790310 1.469619 9.260202 9.158669 25 C 4.868457 4.321520 7.245388 5.534886 5.046608 26 C 9.121540 9.147840 2.509727 10.486506 10.512987 27 C 8.108503 7.569879 2.479904 9.409002 8.940802 28 C 10.316316 10.141112 3.778348 11.673626 11.519062 29 C 9.428790 8.737540 3.759335 10.712062 10.097863 30 C 10.459659 9.962888 4.270505 11.781727 11.336340 31 C 11.804699 11.180053 5.699207 13.112181 12.543594 32 H 2.737067 3.848252 4.306414 3.965325 4.814162 33 H 4.134940 4.488025 3.615745 5.466169 5.743748 34 H 2.891697 4.127453 4.771056 4.169372 5.121765 35 H 4.557345 3.838204 4.084241 5.576596 4.990200 36 H 3.362627 2.994981 5.340597 4.143306 3.838146 37 H 4.538615 4.624577 4.295111 5.499222 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646624 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659538 4.779509 7.089190 4.344954 5.339365 43 H 7.570611 8.327173 2.219003 8.912168 9.579551 44 H 5.755359 4.870743 7.951397 6.316566 5.500900 45 H 9.244938 9.539858 2.743337 10.612679 10.879384 46 H 7.344954 6.609499 2.665950 8.600254 7.968665 47 H 11.248122 11.171494 4.654609 12.614360 12.548301 48 H 9.768602 8.819935 4.627223 10.996832 10.146698 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034207 8.842611 0.000000 24 C 7.809779 2.537811 9.794826 0.000000 25 C 2.087964 7.656287 5.589220 7.938363 0.000000 26 C 8.860956 3.027165 11.096147 1.402481 9.063278 27 C 7.964249 3.773352 9.752131 1.402074 7.737792 28 C 9.897150 4.409801 12.199400 2.423938 9.886071 29 C 9.100168 4.955239 10.985596 2.424430 8.681803 30 C 10.010145 5.216335 12.154661 2.801100 9.716600 31 C 11.236152 6.621422 13.424529 4.229821 10.792530 32 H 4.930141 4.212458 4.835371 5.685515 6.023396 33 H 3.204906 3.814900 6.126655 4.638958 3.869540 34 H 2.645420 4.587723 5.111642 6.034186 4.133730 35 H 6.388390 4.860811 5.730780 4.884351 6.510185 36 H 6.128437 5.779454 4.318534 6.387743 6.558242 37 H 6.990518 4.636662 5.932658 5.352257 7.578215 38 H 3.678116 5.655555 5.122436 5.609576 3.143103 39 H 4.679327 7.269668 3.373134 7.411562 4.271889 40 H 4.997361 8.505795 2.161842 9.976025 6.280264 41 H 5.756653 9.426393 2.144062 9.831602 5.516545 42 H 1.081221 6.931539 5.128246 8.198147 3.147717 43 H 7.601011 1.080640 9.813833 2.947279 8.460981 44 H 3.133524 8.476911 6.176834 8.503706 1.081383 45 H 9.019519 2.730975 11.340579 2.164020 9.448725 46 H 7.351820 4.035938 8.845535 2.145650 7.018474 47 H 10.754768 5.070998 13.190498 3.407457 10.803971 48 H 9.422020 5.897059 11.138258 3.408125 8.776350 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136427 8.072412 7.514959 8.387776 33 H 5.721138 4.944222 6.821101 6.181790 7.024331 34 H 7.062260 6.492068 8.281286 7.799371 8.611946 35 H 6.220042 4.672090 7.159060 5.857733 7.008476 36 H 7.680658 6.352813 8.737939 7.591614 8.703928 37 H 6.509320 5.543288 7.605432 6.793170 7.733986 38 H 6.934318 5.261419 7.787768 6.336994 7.532059 39 H 8.798638 7.011788 9.683940 8.086955 9.371949 40 H 11.143496 10.233292 12.379584 11.563779 12.577500 41 H 11.211141 9.483312 12.144319 10.562409 11.853844 42 H 9.180955 8.514004 10.297798 9.706071 10.541643 43 H 2.920384 4.319171 4.255578 5.319338 5.297540 44 H 9.627771 8.152996 10.338841 8.975412 10.043405 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341337 3.261743 0.000000 34 H 9.973383 2.603376 1.780094 0.000000 35 H 8.249915 3.058834 4.249793 4.735872 0.000000 36 H 9.982301 2.499366 4.712259 4.526214 1.776515 37 H 9.042492 2.476770 4.853560 4.871831 1.774490 38 H 8.699076 4.031753 2.587879 3.459652 3.476232 39 H 10.520374 4.305861 4.524069 4.585745 3.527387 40 H 13.934705 4.492636 6.144181 4.649093 6.449375 41 H 12.998068 5.792902 6.597534 6.122849 5.550074 42 H 11.814078 4.889317 3.590348 2.545345 6.820984 43 H 6.631975 5.145994 4.654049 5.368060 5.917951 44 H 11.022305 6.955344 4.763075 5.185874 7.106256 45 H 4.580463 6.837745 5.915689 7.074708 6.688155 46 H 4.597401 5.567250 4.465511 5.991553 3.809921 47 H 2.673269 8.950978 7.705398 9.117830 8.180199 48 H 2.674341 8.044099 6.679010 8.328906 6.072662 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977422 4.811926 0.000000 39 H 3.143796 4.689567 2.417420 0.000000 40 H 4.950460 6.148079 6.050198 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392280 7.163622 4.507816 5.346322 4.632105 43 H 6.816168 5.599044 6.648977 8.330257 9.345330 44 H 7.241571 8.324758 3.667312 4.655987 7.096517 45 H 7.994203 6.725737 7.455405 9.302783 11.180640 46 H 5.517958 4.926137 4.358844 5.995204 9.476984 47 H 9.725454 8.521587 8.815294 10.740895 13.282384 48 H 7.835150 7.203281 6.429955 8.063325 11.906446 41 42 43 44 45 41 H 0.000000 42 H 6.217325 0.000000 43 H 10.471575 7.594981 0.000000 44 H 5.780932 4.164694 9.283705 0.000000 45 H 11.649243 9.216779 2.258560 10.095826 0.000000 46 H 8.464609 7.965542 4.788847 7.408691 4.295500 47 H 13.195287 11.108151 4.705748 11.263781 2.454263 48 H 10.506716 10.117352 6.341167 8.950994 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317896829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2840 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2540 2085. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000526 -0.000002322 -0.000001617 2 9 0.000000380 -0.000001770 -0.000000156 3 9 -0.000000109 0.000000998 0.000000269 4 8 -0.000000208 0.000001047 0.000000458 5 7 -0.000000132 -0.000000717 0.000002414 6 7 0.000000042 -0.000000140 -0.000001189 7 7 -0.000000100 0.000000247 0.000002764 8 7 -0.000000063 -0.000000925 0.000004221 9 7 -0.000000328 0.000001861 -0.000000472 10 6 0.000000009 0.000000030 0.000000176 11 6 0.000000087 -0.000000286 -0.000001238 12 6 0.000000162 -0.000001032 0.000001034 13 6 0.000000025 0.000000306 0.000000163 14 6 -0.000000039 0.000000798 -0.000002076 15 6 0.000000208 -0.000000789 -0.000001209 16 6 -0.000000048 -0.000000600 -0.000000249 17 6 -0.000000318 0.000001435 0.000000398 18 6 0.000000160 -0.000000909 -0.000001229 19 6 0.000000041 -0.000000394 -0.000000099 20 6 -0.000000382 0.000001667 0.000000514 21 6 0.000000143 -0.000001376 0.000002962 22 6 0.000000403 -0.000002086 -0.000001389 23 6 -0.000000147 0.000000755 0.000000249 24 6 0.000000140 -0.000000292 -0.000001091 25 6 -0.000000192 0.000000225 0.000003816 26 6 0.000000348 -0.000000949 -0.000001256 27 6 -0.000000106 0.000000964 -0.000000828 28 6 0.000000157 -0.000000335 -0.000001332 29 6 -0.000000052 0.000001490 -0.000000456 30 6 -0.000000059 0.000000854 -0.000000818 31 6 -0.000000453 0.000001314 -0.000000513 32 1 0.000000256 -0.000001012 -0.000001481 33 1 0.000000148 -0.000001086 0.000001076 34 1 0.000000310 -0.000001852 0.000000741 35 1 -0.000000199 0.000001508 -0.000001795 36 1 -0.000000108 0.000001150 -0.000002044 37 1 0.000000039 0.000000524 -0.000003008 38 1 -0.000000281 0.000001162 0.000001373 39 1 -0.000000410 0.000002148 0.000000600 40 1 0.000000239 -0.000001119 -0.000000238 41 1 -0.000000494 0.000002592 0.000000658 42 1 0.000000317 -0.000002207 0.000002644 43 1 0.000000597 -0.000002788 -0.000001648 44 1 -0.000000375 0.000000904 0.000004576 45 1 0.000000403 -0.000001901 -0.000001606 46 1 -0.000000265 0.000001411 -0.000000527 47 1 0.000000190 -0.000000913 -0.000001330 48 1 -0.000000462 0.000002410 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004576 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000042 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= -5.23D-11 DEPred=-3.12D-12 R= 1.68D+01 Trust test= 1.68D+01 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.59851649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63846 0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 -0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 -0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 -0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 -0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 -0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 -0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 -0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 -0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 -0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12280 0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13334 0.00000 0.00000 -0.00001 -0.00001 3.13333 D5 -2.80375 -0.00000 0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 -0.00000 -0.00000 -0.72375 D7 1.39851 0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10329 -0.00000 0.00000 0.00001 0.00001 3.10329 D9 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 0.00000 0.00000 0.00001 0.00001 -0.98960 D11 1.09528 0.00000 0.00000 0.00001 0.00001 1.09528 D12 -3.12681 0.00000 0.00000 0.00001 0.00001 -3.12680 D13 2.10344 0.00000 0.00000 0.00001 0.00001 2.10346 D14 -2.09486 0.00000 0.00000 0.00002 0.00002 -2.09484 D15 -0.03376 0.00000 0.00000 0.00002 0.00002 -0.03374 D16 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00619 D17 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D18 -3.10328 -0.00000 0.00000 -0.00001 -0.00001 -3.10328 D19 0.04556 0.00000 0.00000 -0.00001 -0.00001 0.04555 D20 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00668 D21 -3.12327 0.00000 0.00000 0.00000 0.00000 -3.12327 D22 0.00322 0.00000 0.00000 -0.00000 -0.00000 0.00322 D23 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13439 D24 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D27 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 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0.00000 0.00000 0.00003 0.00003 0.93620 D67 -0.11112 0.00000 0.00000 0.00003 0.00003 -0.11109 D68 3.00377 0.00000 0.00000 0.00003 0.00003 3.00380 D69 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D70 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D71 3.13620 0.00000 0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D74 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D75 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D86 -3.13559 0.00000 0.00000 0.00001 0.00001 -3.13558 D87 3.13902 -0.00000 0.00000 -0.00001 -0.00001 3.13901 D88 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D89 -3.04738 0.00000 0.00000 0.00007 0.00007 -3.04731 D90 0.09479 0.00000 0.00000 0.00007 0.00007 0.09486 D91 0.09870 0.00000 0.00000 0.00007 0.00007 0.09878 D92 -3.04231 0.00000 0.00000 0.00007 0.00007 -3.04224 D93 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13666 D102 0.01224 0.00000 0.00000 0.00001 0.00001 0.01225 D103 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00001 0.00001 -3.12992 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14008 D109 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 0.00000 0.00000 -0.00001 -0.00001 3.13215 D112 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.207777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709294 2.571366 2 9 0 -3.564331 -1.101362 1.742730 3 9 0 -7.000662 -1.092413 -1.427725 4 8 0 -0.861639 0.273307 -1.259800 5 7 0 -2.120079 2.033936 0.719842 6 7 0 1.546548 -1.026237 0.237138 7 7 0 -1.816540 2.732704 -0.393823 8 7 0 -3.498981 3.733000 0.722340 9 7 0 8.638053 0.955748 -1.671382 10 6 0 -1.551096 -0.214874 -0.139032 11 6 0 -0.886729 -1.567976 0.262917 12 6 0 -1.421543 0.801589 1.018279 13 6 0 -3.028171 -0.455079 -0.473508 14 6 0 -0.802812 -2.519074 -0.932048 15 6 0 0.476089 -1.389268 0.874515 16 6 0 -3.962145 -0.883078 0.470046 17 6 0 -3.505829 -0.255435 -1.770191 18 6 0 2.646854 -0.972241 1.061829 19 6 0 -5.298111 -1.104213 0.181654 20 6 0 -4.838139 -0.464466 -2.111025 21 6 0 -3.125310 2.640841 1.368282 22 6 0 2.399013 -1.310586 2.369017 23 6 0 -5.713736 -0.885734 -1.123058 24 6 0 3.941199 -0.567677 0.495456 25 6 0 -2.673232 3.739745 -0.348584 26 6 0 5.121322 -0.598958 1.252613 27 6 0 4.005390 -0.136947 -0.837272 28 6 0 6.329458 -0.207919 0.701061 29 6 0 5.208870 0.255732 -1.400031 30 6 0 6.380249 0.223362 -0.632130 31 6 0 7.625014 0.627097 -1.205545 32 1 0 -1.531949 -2.012256 1.027376 33 1 0 -0.362444 1.029538 1.164153 34 1 0 -1.834795 0.404893 1.945650 35 1 0 -0.143717 -2.105488 -1.696699 36 1 0 -1.792620 -2.678762 -1.367339 37 1 0 -0.405906 -3.486481 -0.613680 38 1 0 -1.052401 1.228904 -1.322080 39 1 0 -2.797170 0.066006 -2.525149 40 1 0 -5.986654 -1.434882 0.949986 41 1 0 -5.197090 -0.306535 -3.121709 42 1 0 -3.540191 2.262386 2.292234 43 1 0 3.081814 -1.342858 3.205990 44 1 0 -2.693166 4.502171 -1.115198 45 1 0 5.103108 -0.938113 2.283115 46 1 0 3.092983 -0.114317 -1.422567 47 1 0 7.237096 -0.236724 1.294394 48 1 0 5.248599 0.589104 -2.431638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432253 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603983 4.267253 6.291343 0.000000 5 N 5.065646 3.600314 6.181117 2.932997 0.000000 6 N 2.560129 5.328559 8.708097 3.119135 4.800189 7 N 5.924193 4.724373 6.524998 2.776758 1.349319 8 N 7.146109 4.941308 6.337915 4.780578 2.188195 9 N 9.347198 12.836902 15.774148 9.533063 11.073294 10 C 3.855044 2.894824 5.668207 1.403493 2.473571 11 C 2.831674 3.094694 6.361180 2.389481 3.834541 12 C 3.663295 2.955943 6.379401 2.404624 1.447652 13 C 5.009707 2.369992 4.134902 2.417160 2.905841 14 C 3.915603 4.097601 6.379216 2.812165 5.019346 15 C 1.747907 4.142667 7.828809 3.018108 4.299110 16 C 5.222585 1.351158 3.588585 3.733997 3.458985 17 C 6.249035 3.613811 3.609941 2.744413 3.655378 18 C 2.535926 6.249730 9.964281 4.387583 5.646035 19 C 6.528531 2.333015 2.342845 4.863911 4.498613 20 C 7.393885 4.108485 2.353237 4.132970 4.652276 21 C 5.947002 3.786427 6.064091 4.199552 1.341379 22 C 1.711330 5.999791 10.139859 5.129219 5.858993 23 C 7.487973 3.588757 1.338550 4.990483 4.983486 24 C 3.976784 7.627156 11.121974 5.182223 6.599836 25 C 7.065194 5.348267 6.575785 4.016014 2.087413 26 C 4.701655 8.713966 12.424580 6.547434 7.723591 27 C 4.970652 8.055259 11.063215 4.902531 6.682717 28 C 6.075740 9.988512 13.527977 7.469165 8.741907 29 C 6.288123 9.417415 12.283767 6.072154 7.833860 30 C 6.762370 10.309682 13.468965 7.269210 8.795544 31 C 8.187133 11.699630 14.728085 8.494198 10.032604 32 H 2.769452 2.339239 6.064690 3.302164 4.100262 33 H 3.273009 3.889417 7.435486 2.587784 2.072561 34 H 3.395234 2.302450 6.348840 3.352500 2.058586 35 H 4.378007 4.953640 6.936596 2.522888 5.184642 36 H 4.785767 3.911481 5.444617 3.097258 5.164599 37 H 3.825231 4.606204 7.062934 3.842027 5.932258 38 H 5.199059 4.597064 6.386039 0.976439 2.440791 39 H 6.456638 4.490666 4.496179 2.321715 3.855019 40 H 6.931662 2.570471 2.607491 5.836680 5.199622 41 H 8.349401 5.192342 2.596162 4.753846 5.450075 42 H 5.850917 3.408422 6.088320 4.873194 2.131038 43 H 2.446999 6.809604 11.099116 6.173014 6.681569 44 H 8.000541 6.350296 7.067642 4.610714 3.128575 45 H 4.433103 8.685803 12.660782 7.042584 7.965634 46 H 4.898826 7.437285 10.140926 3.976907 6.031660 47 H 6.776345 10.845249 14.520878 8.507265 9.645866 48 H 7.111678 9.897009 12.404828 6.229603 8.143512 6 7 8 9 10 6 N 0.000000 7 N 5.083120 0.000000 8 N 6.952922 2.253224 0.000000 9 N 7.606586 10.681210 12.678747 0.000000 10 C 3.224161 2.970454 4.485747 10.370015 0.000000 11 C 2.492986 4.448787 5.927502 10.041522 1.560074 12 C 3.572211 2.424718 3.605066 10.414101 1.545752 13 C 4.664686 3.411211 4.380836 11.812118 1.533402 14 C 3.019115 5.375732 7.006765 10.087167 2.549144 15 C 1.297660 4.884208 6.485521 8.865571 2.552638 16 C 5.515473 4.292292 4.646111 12.912474 2.575001 17 C 5.490903 3.698251 4.703230 12.204532 2.546234 18 C 1.376119 5.980588 7.747635 6.861636 4.431530 19 C 6.845328 5.212911 5.189204 14.208935 3.864438 20 C 6.825956 4.722366 5.238322 13.557951 3.841315 21 C 6.045924 2.196892 1.322757 12.266043 3.592388 22 C 2.313538 6.461607 7.933199 7.770889 4.805648 23 C 7.387936 5.367776 5.444569 14.479833 4.329657 24 C 2.451807 6.695886 8.596720 5.392258 5.540068 25 C 6.392511 1.322913 1.352326 11.723720 4.116080 26 C 3.740690 7.870492 9.662126 4.830554 6.826811 27 C 2.826853 6.505875 8.586296 4.832317 5.600728 28 C 4.874535 8.729451 10.589122 3.508877 7.925209 29 C 4.211457 7.516929 9.613663 3.510406 6.892658 30 C 5.067721 8.575601 10.571251 2.591160 7.958733 31 C 6.462398 9.707492 11.709255 1.162439 9.276172 32 H 3.327740 4.961395 6.080315 10.932579 2.142768 33 H 2.954626 2.728087 4.164346 9.436877 2.158644 34 H 4.049768 3.300329 3.916925 11.093552 2.193284 35 H 2.785948 5.282417 7.155243 9.300069 2.825149 36 H 4.056505 5.498389 6.956229 11.049935 2.763660 37 H 3.254040 6.380948 7.966993 10.131404 3.498595 38 H 3.777744 1.925354 4.054122 9.700594 1.932044 39 H 5.262234 3.551825 4.948289 11.501516 2.706501 40 H 7.577880 6.046854 5.739978 15.048878 4.727425 41 H 7.568122 5.301552 5.829076 13.968106 4.711479 42 H 6.396356 3.225999 2.151504 12.873507 4.000546 43 H 3.357287 7.318656 8.674084 7.742360 5.824550 44 H 7.096991 2.102348 2.148839 11.886252 4.950529 45 H 4.104011 8.277827 9.912177 5.632104 7.118167 46 H 2.444929 5.767778 7.928207 5.652853 4.819237 47 H 5.841528 9.676564 11.460773 3.490057 8.904353 48 H 4.841165 7.659237 9.815897 3.492967 7.220685 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900436 3.069618 0.000000 15 C 1.504414 2.901988 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824099 4.485282 17 C 3.565947 3.638284 1.396210 3.623926 4.912812 18 C 3.671426 4.438494 5.901748 4.274159 2.218382 19 C 4.436437 4.399978 2.450150 4.842507 5.822603 20 C 4.739934 4.802974 2.440806 4.679237 6.165203 21 C 4.893589 2.531436 3.603657 6.108210 5.427307 22 C 3.911266 4.569729 6.185965 4.754908 2.436670 23 C 5.068173 5.084811 2.796362 5.178944 6.523633 24 C 4.935946 5.559428 7.037307 5.324600 3.581297 25 C 5.633598 3.473873 4.211666 6.558331 6.141740 26 C 6.165644 6.695186 8.331532 6.599617 4.727127 27 C 5.214507 5.811671 7.050143 5.366779 4.117583 28 C 7.356294 7.822899 9.434295 7.673184 5.973909 29 C 6.576293 7.078739 8.319407 6.637686 5.502617 30 C 7.537836 7.995383 9.434183 7.694626 6.303147 31 C 8.912042 9.317512 10.733002 9.000080 7.713592 32 H 1.094573 2.816025 2.629854 2.151243 2.108008 33 H 2.798960 1.093128 3.462964 4.144951 2.576364 34 H 2.760911 1.090029 2.831258 4.230332 3.115531 35 H 2.163581 4.177923 3.541204 1.090941 2.740122 36 H 2.170765 4.235766 2.696347 1.093023 3.440312 37 H 2.163395 4.699187 4.010651 1.093055 2.718629 38 H 3.219037 2.407518 2.731216 3.776473 3.743813 39 H 3.754064 3.871603 2.129348 3.632915 4.938599 40 H 5.147719 5.083965 3.426218 5.620474 6.463345 41 H 5.623712 5.711584 3.426258 5.385129 7.023323 42 H 5.082387 2.871508 3.911024 6.383697 5.610260 43 H 4.945876 5.446555 7.187404 5.796306 3.496818 44 H 6.481442 4.456799 5.009823 7.273572 6.979412 45 H 6.352643 6.870039 8.599418 6.907720 4.857674 46 H 4.559834 5.213210 6.203657 4.604420 3.708128 47 H 8.296547 8.725042 10.418678 8.649063 6.871380 48 H 7.039593 7.512514 8.569103 6.966285 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636040 6.810995 0.000000 19 C 1.384513 2.782516 7.994660 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731638 4.287566 6.816609 4.489385 4.968127 22 C 6.652307 7.287904 1.372822 8.004553 8.553541 23 C 2.367712 2.385564 8.641799 1.386632 1.385719 24 C 7.909676 7.790307 1.469619 9.260194 9.158666 25 C 4.868464 4.321533 7.245370 5.534895 5.046623 26 C 9.121541 9.147846 2.509727 10.486506 10.512992 27 C 8.108478 7.569860 2.479904 9.408982 8.940789 28 C 10.316312 10.141115 3.778348 11.673623 11.519064 29 C 9.428764 8.737522 3.759335 10.712041 10.097850 30 C 10.459643 9.962879 4.270504 11.781714 11.336334 31 C 11.804681 11.180042 5.699205 13.112166 12.543587 32 H 2.737063 3.848247 4.306415 3.965320 4.814157 33 H 4.134940 4.488028 3.615725 5.466169 5.743751 34 H 2.891694 4.127452 4.771039 4.169369 5.121764 35 H 4.557353 3.838215 4.084240 5.576606 4.990212 36 H 3.362634 2.994978 5.340600 4.143314 3.838146 37 H 4.538613 4.624576 4.295123 5.499220 5.569497 38 H 4.017312 2.902305 4.920625 5.072544 4.221581 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646618 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399808 1.084098 42 H 3.659557 4.779529 7.089163 4.344977 5.339389 43 H 7.570611 8.327179 2.219003 8.912166 9.579555 44 H 5.755364 4.870754 7.951381 6.316573 5.500914 45 H 9.244948 9.539871 2.743335 10.612685 10.879393 46 H 7.344918 6.609469 2.665950 8.600225 7.968643 47 H 11.248125 11.171502 4.654610 12.614362 12.548308 48 H 9.768567 8.819908 4.627223 10.996805 10.146678 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034228 8.842612 0.000000 24 C 7.809735 2.537811 9.794821 0.000000 25 C 2.087964 7.656296 5.589233 7.938324 0.000000 26 C 8.860960 3.027166 11.096149 1.402481 9.063291 27 C 7.964136 3.773349 9.752116 1.402074 7.737671 28 C 9.897133 4.409801 12.199400 2.423938 9.886062 29 C 9.100047 4.955236 10.985581 2.424430 8.681671 30 C 10.010070 5.216332 12.154653 2.801099 9.716525 31 C 11.236068 6.621419 13.424519 4.229820 10.792443 32 H 4.930144 4.212457 4.835366 5.685516 6.023396 33 H 3.204901 3.814908 6.126657 4.638922 3.869539 34 H 2.645420 4.587727 5.111641 6.034158 4.133730 35 H 6.388399 4.860801 5.730792 4.884357 6.510193 36 H 6.128447 5.779450 4.318539 6.387752 6.558245 37 H 6.990523 4.636655 5.932656 5.352283 7.578218 38 H 3.678120 5.655569 5.122436 5.609561 3.143105 39 H 4.679343 7.269675 3.373134 7.411560 4.271902 40 H 4.997377 8.505792 2.161841 9.976017 6.280271 41 H 5.756676 9.426397 2.144062 9.831602 5.516562 42 H 1.081221 6.931535 5.128272 8.198101 3.147717 43 H 7.601014 1.080641 9.813833 2.947278 8.460993 44 H 3.133524 8.476921 6.176846 8.503668 1.081383 45 H 9.019573 2.730979 11.340585 2.164019 9.448791 46 H 7.351660 4.035933 8.845513 2.145650 7.018295 47 H 10.754780 5.071000 13.190502 3.407457 10.803994 48 H 9.421856 5.897055 11.138237 3.408125 8.776164 26 27 28 29 30 26 C 0.000000 27 C 2.413789 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716749 3.717669 2.451706 2.452241 1.428721 32 H 6.805450 6.136433 8.072411 7.514965 8.387778 33 H 5.721146 4.944124 6.821093 6.181695 7.024277 34 H 7.062264 6.491995 8.281278 7.799297 8.611902 35 H 6.220024 4.672136 7.159051 5.857778 7.008494 36 H 7.680646 6.352851 8.737934 7.591653 8.703945 37 H 6.509308 5.543366 7.605435 6.793248 7.734028 38 H 6.934333 5.261353 7.787772 6.336927 7.532027 39 H 8.798646 7.011771 9.683945 8.086937 9.371942 40 H 11.143494 10.233272 12.379580 11.563758 12.577486 41 H 11.211147 9.483303 12.144323 10.562401 11.853842 42 H 9.180953 8.513894 10.297776 9.705954 10.541568 43 H 2.920387 4.319165 4.255578 5.319331 5.297536 44 H 9.627786 8.152871 10.338834 8.975274 10.043327 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158092 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787854 0.000000 33 H 8.341278 3.261741 0.000000 34 H 9.973334 2.603373 1.780094 0.000000 35 H 8.249935 3.058834 4.249789 4.735870 0.000000 36 H 9.982320 2.499368 4.712255 4.526213 1.776515 37 H 9.042539 2.476768 4.853556 4.871826 1.774490 38 H 8.699039 4.031752 2.587883 3.459652 3.476236 39 H 10.520365 4.305856 4.524072 4.585745 3.527397 40 H 13.934689 4.492632 6.144181 4.649091 6.449385 41 H 12.998065 5.792896 6.597537 6.122849 5.550087 42 H 11.813992 4.889322 3.590342 2.545344 6.820993 43 H 6.631970 5.145995 4.654060 5.368066 5.917940 44 H 11.022214 6.955343 4.763076 5.185873 7.106264 45 H 4.580463 6.837736 5.915740 7.074747 6.688113 46 H 4.597401 5.567260 4.465367 5.991449 3.810005 47 H 2.673268 8.950975 7.705413 9.117840 8.180178 48 H 2.674340 8.044109 6.678885 8.328809 6.072729 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977415 4.811927 0.000000 39 H 3.143788 4.689565 2.417421 0.000000 40 H 4.950469 6.148077 6.050197 4.949953 0.000000 41 H 4.505073 6.273572 4.772283 2.500857 4.298287 42 H 6.392294 7.163627 4.507821 5.346339 4.632128 43 H 6.816164 5.599036 6.648993 8.330265 9.345327 44 H 7.241572 8.324761 3.667314 4.655999 7.096523 45 H 7.994169 6.725685 7.455446 9.302797 11.180645 46 H 5.518021 4.926258 4.358732 5.995173 9.476956 47 H 9.725438 8.521570 8.815313 10.740905 13.282385 48 H 7.835206 7.203388 6.429857 8.063298 11.906419 41 42 43 44 45 41 H 0.000000 42 H 6.217350 0.000000 43 H 10.471580 7.594978 0.000000 44 H 5.780949 4.164694 9.283719 0.000000 45 H 11.649252 9.216827 2.258572 10.095896 0.000000 46 H 8.464593 7.965391 4.788839 7.408506 4.295499 47 H 13.195295 11.108156 4.705751 11.263808 2.454265 48 H 10.506702 10.117197 6.341159 8.950796 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758235 0.0626005 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7324275514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= 0.000000 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2805 2535. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1424 428. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000523 -0.000002475 -0.000001549 2 9 0.000000196 -0.000001724 -0.000000548 3 9 -0.000000509 0.000000934 0.000000122 4 8 -0.000000272 0.000001224 0.000000515 5 7 0.000000396 -0.000000922 0.000002164 6 7 -0.000000062 -0.000000461 -0.000000828 7 7 -0.000000542 0.000000419 0.000003286 8 7 -0.000000013 -0.000000672 0.000003609 9 7 -0.000000432 0.000001818 -0.000000472 10 6 -0.000000225 -0.000000045 0.000000284 11 6 0.000000217 -0.000000318 -0.000001258 12 6 0.000000054 -0.000001109 0.000000949 13 6 -0.000000182 0.000000245 0.000000226 14 6 -0.000000103 0.000000909 -0.000001974 15 6 0.000000239 -0.000000507 -0.000001451 16 6 0.000000642 -0.000000501 0.000000138 17 6 -0.000000150 0.000001467 0.000000529 18 6 0.000000557 -0.000000764 -0.000001167 19 6 -0.000000140 -0.000000455 -0.000000104 20 6 -0.000000207 0.000001760 0.000000255 21 6 0.000000224 -0.000001440 0.000002890 22 6 0.000000382 -0.000001936 -0.000001762 23 6 0.000000052 0.000000763 0.000000465 24 6 0.000000012 -0.000000396 -0.000001085 25 6 -0.000000173 0.000000249 0.000003821 26 6 0.000000045 -0.000000850 -0.000001501 27 6 -0.000000151 0.000000790 -0.000000443 28 6 -0.000000060 -0.000000475 -0.000001019 29 6 -0.000000464 0.000001430 -0.000000621 30 6 -0.000000202 0.000000781 -0.000000692 31 6 0.000000275 0.000001555 -0.000000772 32 1 0.000000311 -0.000001099 -0.000001492 33 1 0.000000142 -0.000001058 0.000001031 34 1 0.000000312 -0.000001820 0.000000820 35 1 -0.000000184 0.000001491 -0.000001836 36 1 -0.000000129 0.000001105 -0.000002074 37 1 0.000000094 0.000000487 -0.000003072 38 1 -0.000000243 0.000001052 0.000001348 39 1 -0.000000466 0.000002169 0.000000555 40 1 0.000000244 -0.000001141 -0.000000160 41 1 -0.000000500 0.000002599 0.000000663 42 1 0.000000230 -0.000002287 0.000002900 43 1 0.000000580 -0.000002786 -0.000001626 44 1 -0.000000439 0.000000894 0.000004686 45 1 0.000000447 -0.000001847 -0.000001552 46 1 -0.000000190 0.000001409 -0.000000585 47 1 0.000000262 -0.000000873 -0.000001292 48 1 -0.000000397 0.000002411 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004686 RMS 0.000001260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000087 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 6.59D-11 DEPred=-2.21D-11 R=-2.99D+00 Trust test=-2.99D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-8.57682096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38606 0.61394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63601 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 -0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 -0.00000 0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 -0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 -0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 0.00000 -0.00000 1.92523 A15 1.94056 0.00000 -0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 -0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A26 1.90676 -0.00000 -0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 -0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 -0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 -0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 0.00000 0.00000 -0.00000 0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04261 -0.00000 -0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 -0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 0.00000 -0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 -0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 -0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 0.00000 -0.00000 0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 -0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 -0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 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0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 -0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00162 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 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 0.000037 0.000004 NO Predicted change in Energy=-3.625143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709270 2.571366 2 9 0 -3.564334 -1.101380 1.742722 3 9 0 -7.000655 -1.092418 -1.427743 4 8 0 -0.861640 0.273331 -1.259786 5 7 0 -2.120097 2.033936 0.719865 6 7 0 1.546554 -1.026233 0.237134 7 7 0 -1.816557 2.732716 -0.393791 8 7 0 -3.499020 3.732983 0.722363 9 7 0 8.638072 0.955694 -1.671400 10 6 0 -1.551098 -0.214864 -0.139025 11 6 0 -0.886723 -1.567966 0.262912 12 6 0 -1.421554 0.801591 1.018294 13 6 0 -3.028170 -0.455074 -0.473508 14 6 0 -0.802802 -2.519052 -0.932061 15 6 0 0.476094 -1.389257 0.874511 16 6 0 -3.962145 -0.883086 0.470039 17 6 0 -3.505825 -0.255418 -1.770191 18 6 0 2.646859 -0.972232 1.061827 19 6 0 -5.298109 -1.104225 0.181641 20 6 0 -4.838133 -0.464453 -2.111030 21 6 0 -3.125342 2.640822 1.368300 22 6 0 2.399014 -1.310564 2.369017 23 6 0 -5.713731 -0.885735 -1.123070 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673261 3.739746 -0.348552 26 6 0 5.121319 -0.598909 1.252626 27 6 0 4.005410 -0.137010 -0.837295 28 6 0 6.329458 -0.207884 0.701070 29 6 0 5.208892 0.255656 -1.400057 30 6 0 6.380263 0.223334 -0.632141 31 6 0 7.625030 0.627055 -1.205559 32 1 0 -1.531941 -2.012257 1.027367 33 1 0 -0.362457 1.029546 1.164172 34 1 0 -1.834805 0.404885 1.945662 35 1 0 -0.143713 -2.105455 -1.696711 36 1 0 -1.792610 -2.678746 -1.367351 37 1 0 -0.405887 -3.486460 -0.613704 38 1 0 -1.052406 1.228927 -1.322058 39 1 0 -2.797165 0.066034 -2.525144 40 1 0 -5.986652 -1.434905 0.949968 41 1 0 -5.197082 -0.306514 -3.121713 42 1 0 -3.540226 2.262356 2.292245 43 1 0 3.081813 -1.342833 3.205992 44 1 0 -2.693198 4.502179 -1.115161 45 1 0 5.103096 -0.938011 2.283145 46 1 0 3.093010 -0.114417 -1.422603 47 1 0 7.237089 -0.236650 1.294417 48 1 0 5.248631 0.588979 -2.431681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603972 4.267253 6.291342 0.000000 5 N 5.065629 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328567 8.708099 3.119141 4.800208 7 N 5.924176 4.724374 6.524997 2.776759 1.349319 8 N 7.146095 4.941301 6.337894 4.780573 2.188195 9 N 9.347200 12.836919 15.774153 9.533078 11.073344 10 C 3.855034 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663279 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915612 4.097600 6.379214 2.812165 5.019345 15 C 1.747907 4.142671 7.828810 3.018105 4.299112 16 C 5.222583 1.351158 3.588585 3.733996 3.458983 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646047 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946987 3.786421 6.064074 4.199548 1.341379 22 C 1.711330 5.999793 10.139860 5.129211 5.858988 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627166 11.121977 5.182229 6.599860 25 C 7.065177 5.348265 6.575774 4.016012 2.087414 26 C 4.701655 8.713969 12.424580 6.547429 7.723588 27 C 4.970653 8.055279 11.063223 4.902556 6.682783 28 C 6.075740 9.988518 13.527977 7.469165 8.741916 29 C 6.288124 9.417437 12.283775 6.072179 7.833929 30 C 6.762371 10.309697 13.468970 7.269222 8.795585 31 C 8.187134 11.699647 14.728090 8.494212 10.032651 32 H 2.769453 2.339242 6.064694 3.302164 4.100263 33 H 3.272992 3.889419 7.435485 2.587782 2.072561 34 H 3.395219 2.302453 6.348842 3.352500 2.058586 35 H 4.378017 4.953637 6.936588 2.522884 5.184640 36 H 4.785773 3.911476 5.444614 3.097263 5.164600 37 H 3.825246 4.606207 7.062937 3.842026 5.932258 38 H 5.199044 4.597064 6.386038 0.976439 2.440790 39 H 6.456632 4.490666 4.496179 2.321715 3.855015 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850905 3.408412 6.088300 4.873189 2.131038 43 H 2.446998 6.809606 11.099116 6.173005 6.681562 44 H 8.000524 6.350295 7.067631 4.610713 3.128576 45 H 4.433103 8.685799 12.660780 7.042570 7.965603 46 H 4.898828 7.437312 10.140937 3.976948 6.031756 47 H 6.776344 10.845251 14.520876 8.507258 9.645859 48 H 7.111679 9.897035 12.404838 6.229638 8.143605 6 7 8 9 10 6 N 0.000000 7 N 5.083137 0.000000 8 N 6.952943 2.253224 0.000000 9 N 7.606586 10.681261 12.678818 0.000000 10 C 3.224169 2.970456 4.485743 10.370032 0.000000 11 C 2.492986 4.448789 5.927500 10.041521 1.560074 12 C 3.572228 2.424718 3.605066 10.414138 1.545752 13 C 4.664691 3.411212 4.380825 11.812130 1.533402 14 C 3.019107 5.375733 7.006758 10.087150 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646099 12.912487 2.575000 17 C 5.490906 3.698250 4.703214 12.204539 2.546233 18 C 1.376119 5.980597 7.747652 6.861637 4.431534 19 C 6.845332 5.212911 5.189188 14.208946 3.864438 20 C 6.825958 4.722364 5.238302 13.557956 3.841314 21 C 6.045945 2.196891 1.322757 12.266105 3.592383 22 C 2.313537 6.461599 7.933199 7.770891 4.805644 23 C 7.387939 5.367775 5.444550 14.479840 4.329657 24 C 2.451807 6.695908 8.596752 5.392258 5.540076 25 C 6.392529 1.322913 1.352326 11.723784 4.116078 26 C 3.740691 7.870485 9.662128 4.830555 6.826810 27 C 2.826851 6.505945 8.586376 4.832317 5.600752 28 C 4.874536 8.729456 10.589139 3.508878 7.925211 29 C 4.211455 7.517003 9.613752 3.510406 6.892682 30 C 5.067721 8.575643 10.571308 2.591160 7.958747 31 C 6.462399 9.707540 11.709320 1.162439 9.276188 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954649 2.728085 4.164348 9.436919 2.158644 34 H 4.049785 3.300329 3.916926 11.093587 2.193285 35 H 2.785944 5.282415 7.155233 9.300055 2.825146 36 H 4.056500 5.498393 6.956221 11.049920 2.763662 37 H 3.254023 6.380949 7.966988 10.131369 3.498595 38 H 3.777754 1.925354 4.054119 9.700621 1.932044 39 H 5.262236 3.551824 4.948274 11.501523 2.706502 40 H 7.577885 6.046854 5.739963 15.048889 4.727424 41 H 7.568123 5.301550 5.829054 13.968108 4.711478 42 H 6.396377 3.225999 2.151504 12.873569 4.000541 43 H 3.357286 7.318645 8.674081 7.742363 5.824544 44 H 7.097009 2.102349 2.148839 11.886320 4.950528 45 H 4.104014 8.277791 9.912146 5.632104 7.118156 46 H 2.444926 5.767883 7.928318 5.652853 4.819274 47 H 5.841530 9.676553 11.460771 3.490059 8.904350 48 H 4.841163 7.659339 9.816015 3.492966 7.220717 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485284 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438504 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822605 20 C 4.739935 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603647 6.108204 5.427311 22 C 3.911266 4.569725 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523634 24 C 4.935946 5.559447 7.037313 5.324592 3.581297 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165645 6.695185 8.331531 6.599623 4.727128 27 C 5.214505 5.811722 7.050160 5.366751 4.117581 28 C 7.356295 7.822906 9.434296 7.673184 5.973910 29 C 6.576291 7.078791 8.319425 6.637658 5.502616 30 C 7.537835 7.995414 9.434194 7.694612 6.303147 31 C 8.912041 9.317546 10.733014 9.000064 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576369 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177924 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147720 5.083965 3.426217 5.620472 6.463347 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871508 3.911012 6.383691 5.610265 43 H 4.945876 5.446548 7.187401 5.796311 3.496818 44 H 6.481442 4.456799 5.009818 7.273569 6.979414 45 H 6.352647 6.870016 8.599410 6.907741 4.857677 46 H 4.559830 5.213285 6.203683 4.604374 3.708127 47 H 8.296549 8.725037 10.418676 8.649070 6.871381 48 H 7.039589 7.512582 8.569126 6.966245 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731627 4.287552 6.816626 4.489371 4.968111 22 C 6.652307 7.287900 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790309 1.469619 9.260200 9.158668 25 C 4.868458 4.321523 7.245383 5.534888 5.046611 26 C 9.121542 9.147843 2.509727 10.486507 10.512989 27 C 8.108494 7.569872 2.479904 9.408995 8.940798 28 C 10.316316 10.141114 3.778348 11.673626 11.519063 29 C 9.428781 8.737534 3.759335 10.712055 10.097859 30 C 10.459654 9.962886 4.270505 11.781724 11.336338 31 C 11.804693 11.180050 5.699206 13.112177 12.543592 32 H 2.737067 3.848251 4.306414 3.965325 4.814161 33 H 4.134940 4.488026 3.615739 5.466169 5.743749 34 H 2.891696 4.127453 4.771050 4.169371 5.121765 35 H 4.557348 3.838207 4.084240 5.576600 4.990203 36 H 3.362630 2.994980 5.340598 4.143309 3.838146 37 H 4.538616 4.624576 4.295114 5.499223 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659543 4.779514 7.089182 4.344959 5.339371 43 H 7.570611 8.327175 2.219003 8.912167 9.579552 44 H 5.755359 4.870745 7.951393 6.316567 5.500903 45 H 9.244943 9.539863 2.743336 10.612682 10.879387 46 H 7.344941 6.609488 2.665950 8.600244 7.968657 47 H 11.248125 11.171498 4.654609 12.614362 12.548304 48 H 9.768590 8.819925 4.627223 10.996823 10.146691 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034212 8.842612 0.000000 24 C 7.809766 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589223 7.938352 0.000000 26 C 8.860963 3.027165 11.096149 1.402481 9.063288 27 C 7.964209 3.773351 9.752126 1.402074 7.737748 28 C 9.897149 4.409801 12.199401 2.423938 9.886073 29 C 9.100126 4.955238 10.985591 2.424430 8.681756 30 C 10.010121 5.216334 12.154659 2.801100 9.716577 31 C 11.236125 6.621421 13.424526 4.229821 10.792503 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814903 6.126656 4.638947 3.869540 34 H 2.645420 4.587724 5.111642 6.034177 4.133730 35 H 6.388392 4.860808 5.730784 4.884353 6.510186 36 H 6.128440 5.779453 4.318536 6.387746 6.558242 37 H 6.990520 4.636660 5.932659 5.352264 7.578215 38 H 3.678117 5.655559 5.122436 5.609572 3.143103 39 H 4.679331 7.269670 3.373134 7.411561 4.271892 40 H 4.997364 8.505795 2.161842 9.976023 6.280265 41 H 5.756659 9.426394 2.144062 9.831602 5.516549 42 H 1.081221 6.931538 5.128253 8.198134 3.147717 43 H 7.601012 1.080641 9.813833 2.947279 8.460986 44 H 3.133525 8.476915 6.176836 8.503695 1.081383 45 H 9.019545 2.730977 11.340582 2.164020 9.448756 46 H 7.351761 4.035936 8.845527 2.145650 7.018408 47 H 10.754779 5.070998 13.190500 3.407457 10.803986 48 H 9.421960 5.897057 11.138251 3.408125 8.776282 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514962 8.387776 33 H 5.721144 4.944187 6.821101 6.181756 7.024314 34 H 7.062263 6.492042 8.281285 7.799345 8.611931 35 H 6.220035 4.672108 7.159055 5.857750 7.008482 36 H 7.680652 6.352828 8.737936 7.591629 8.703933 37 H 6.509312 5.543315 7.605430 6.793197 7.733998 38 H 6.934325 5.261395 7.787772 6.336971 7.532049 39 H 8.798641 7.011782 9.683943 8.086949 9.371947 40 H 11.143496 10.233286 12.379584 11.563772 12.577495 41 H 11.211143 9.483309 12.144320 10.562406 11.853844 42 H 9.180960 8.513965 10.297796 9.706030 10.541620 43 H 2.920385 4.319168 4.255578 5.319335 5.297539 44 H 9.627782 8.152952 10.338844 8.975364 10.043381 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341318 3.261743 0.000000 34 H 9.973366 2.603376 1.780094 0.000000 35 H 8.249922 3.058834 4.249792 4.735872 0.000000 36 H 9.982307 2.499366 4.712258 4.526214 1.776515 37 H 9.042506 2.476770 4.853559 4.871830 1.774490 38 H 8.699064 4.031752 2.587880 3.459652 3.476232 39 H 10.520371 4.305859 4.524070 4.585745 3.527389 40 H 13.934700 4.492636 6.144181 4.649093 6.449379 41 H 12.998067 5.792900 6.597535 6.122850 5.550077 42 H 11.814051 4.889319 3.590347 2.545345 6.820986 43 H 6.631973 5.145994 4.654053 5.368061 5.917948 44 H 11.022277 6.955344 4.763076 5.185874 7.106258 45 H 4.580463 6.837741 5.915712 7.074725 6.688138 46 H 4.597401 5.567254 4.465457 5.991514 3.809953 47 H 2.673269 8.950976 7.705408 9.117836 8.180190 48 H 2.674341 8.044103 6.678964 8.328870 6.072687 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143793 4.689565 2.417420 0.000000 40 H 4.950464 6.148080 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392284 7.163624 4.507817 5.346327 4.632110 43 H 6.816167 5.599042 6.648982 8.330259 9.345329 44 H 7.241571 8.324758 3.667313 4.655990 7.096517 45 H 7.994188 6.725713 7.455422 9.302789 11.180643 46 H 5.517982 4.926182 4.358802 5.995192 9.476974 47 H 9.725446 8.521576 8.815304 10.740899 13.282385 48 H 7.835171 7.203319 6.429919 8.063315 11.906437 41 42 43 44 45 41 H 0.000000 42 H 6.217332 0.000000 43 H 10.471576 7.594980 0.000000 44 H 5.780935 4.164694 9.283710 0.000000 45 H 11.649247 9.216803 2.258565 10.095858 0.000000 46 H 8.464603 7.965486 4.788844 7.408622 4.295500 47 H 13.195290 11.108159 4.705749 11.263798 2.454264 48 H 10.506711 10.117296 6.341163 8.950922 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320130309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1633 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3305 2878. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000572 -0.000002304 -0.000001567 2 9 0.000000387 -0.000001757 -0.000000217 3 9 -0.000000058 0.000001006 0.000000277 4 8 -0.000000227 0.000001109 0.000000468 5 7 0.000000092 -0.000000718 0.000002197 6 7 0.000000042 -0.000000172 -0.000001148 7 7 -0.000000267 0.000000214 0.000002901 8 7 -0.000000061 -0.000000762 0.000004004 9 7 -0.000000493 0.000001815 -0.000000405 10 6 0.000000102 0.000000089 0.000000122 11 6 0.000000148 -0.000000314 -0.000001218 12 6 0.000000067 -0.000000943 0.000001015 13 6 0.000000125 0.000000301 0.000000296 14 6 -0.000000057 0.000000804 -0.000002037 15 6 0.000000223 -0.000000775 -0.000001272 16 6 -0.000000083 -0.000000661 -0.000000027 17 6 -0.000000493 0.000001449 0.000000158 18 6 0.000000184 -0.000000881 -0.000001087 19 6 -0.000000045 -0.000000378 -0.000000242 20 6 -0.000000416 0.000001642 0.000000579 21 6 0.000000137 -0.000001444 0.000003002 22 6 0.000000390 -0.000002096 -0.000001528 23 6 -0.000000075 0.000000773 0.000000243 24 6 0.000000014 -0.000000315 -0.000001135 25 6 -0.000000139 0.000000170 0.000003894 26 6 0.000000307 -0.000000954 -0.000001254 27 6 -0.000000114 0.000000942 -0.000000773 28 6 0.000000145 -0.000000423 -0.000001101 29 6 -0.000000357 0.000001480 -0.000000576 30 6 -0.000000359 0.000000749 -0.000000668 31 6 0.000000309 0.000001557 -0.000000842 32 1 0.000000214 -0.000001035 -0.000001468 33 1 0.000000170 -0.000001108 0.000001057 34 1 0.000000288 -0.000001878 0.000000798 35 1 -0.000000176 0.000001530 -0.000001820 36 1 -0.000000156 0.000001138 -0.000002068 37 1 0.000000052 0.000000513 -0.000003010 38 1 -0.000000278 0.000001130 0.000001365 39 1 -0.000000376 0.000002160 0.000000597 40 1 0.000000261 -0.000001114 -0.000000225 41 1 -0.000000461 0.000002590 0.000000702 42 1 0.000000269 -0.000002252 0.000002761 43 1 0.000000575 -0.000002796 -0.000001663 44 1 -0.000000387 0.000000878 0.000004619 45 1 0.000000415 -0.000001903 -0.000001593 46 1 -0.000000249 0.000001417 -0.000000523 47 1 0.000000250 -0.000000905 -0.000001332 48 1 -0.000000412 0.000002437 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004619 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000054 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 1.32D-11 DEPred=-3.63D-11 R=-3.64D-01 Trust test=-3.64D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.70725048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58681 0.41319 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55553 0.00000 0.00000 -0.00000 -0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 -0.00000 0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 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 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.138427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709276 2.571367 2 9 0 -3.564334 -1.101373 1.742726 3 9 0 -7.000657 -1.092417 -1.427738 4 8 0 -0.861640 0.273323 -1.259790 5 7 0 -2.120092 2.033936 0.719857 6 7 0 1.546553 -1.026235 0.237137 7 7 0 -1.816551 2.732713 -0.393802 8 7 0 -3.499010 3.732988 0.722351 9 7 0 8.638066 0.955712 -1.671395 10 6 0 -1.551097 -0.214867 -0.139026 11 6 0 -0.886725 -1.567969 0.262915 12 6 0 -1.421551 0.801591 1.018290 13 6 0 -3.028170 -0.455075 -0.473507 14 6 0 -0.802805 -2.519059 -0.932056 15 6 0 0.476092 -1.389260 0.874514 16 6 0 -3.962145 -0.883083 0.470042 17 6 0 -3.505826 -0.255425 -1.770191 18 6 0 2.646858 -0.972235 1.061829 19 6 0 -5.298109 -1.104221 0.181645 20 6 0 -4.838134 -0.464458 -2.111029 21 6 0 -3.125334 2.640828 1.368292 22 6 0 2.399014 -1.310570 2.369018 23 6 0 -5.713732 -0.885735 -1.123066 24 6 0 3.941204 -0.567678 0.495453 25 6 0 -2.673252 3.739745 -0.348566 26 6 0 5.121322 -0.598932 1.252619 27 6 0 4.005402 -0.136983 -0.837285 28 6 0 6.329459 -0.207903 0.701065 29 6 0 5.208884 0.255687 -1.400047 30 6 0 6.380258 0.223343 -0.632138 31 6 0 7.625025 0.627069 -1.205555 32 1 0 -1.531943 -2.012256 1.027372 33 1 0 -0.362453 1.029544 1.164166 34 1 0 -1.834802 0.404889 1.945659 35 1 0 -0.143715 -2.105465 -1.696706 36 1 0 -1.792613 -2.678752 -1.367345 37 1 0 -0.405891 -3.486466 -0.613695 38 1 0 -1.052404 1.228919 -1.322065 39 1 0 -2.797166 0.066024 -2.525145 40 1 0 -5.986652 -1.434897 0.949974 41 1 0 -5.197083 -0.306522 -3.121712 42 1 0 -3.540218 2.262366 2.292239 43 1 0 3.081814 -1.342838 3.205993 44 1 0 -2.693188 4.502175 -1.115176 45 1 0 5.103103 -0.938057 2.283131 46 1 0 3.092999 -0.114373 -1.422587 47 1 0 7.237093 -0.236687 1.294406 48 1 0 5.248618 0.589031 -2.431663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432253 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603975 4.267253 6.291342 0.000000 5 N 5.065635 3.600314 6.181114 2.932995 0.000000 6 N 2.560129 5.328565 8.708098 3.119139 4.800203 7 N 5.924181 4.724374 6.524998 2.776758 1.349319 8 N 7.146101 4.941303 6.337898 4.780574 2.188195 9 N 9.347200 12.836914 15.774151 9.533073 11.073328 10 C 3.855037 2.894824 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361181 2.389481 3.834542 12 C 3.663285 2.955943 6.379400 2.404623 1.447652 13 C 5.009704 2.369992 4.134902 2.417160 2.905840 14 C 3.915610 4.097600 6.379214 2.812165 5.019345 15 C 1.747907 4.142670 7.828810 3.018106 4.299112 16 C 5.222584 1.351158 3.588585 3.733996 3.458984 17 C 6.249031 3.613812 3.609941 2.744413 3.655375 18 C 2.535926 6.249736 9.964282 4.387582 5.646044 19 C 6.528531 2.333015 2.342845 4.863911 4.498611 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946993 3.786422 6.064077 4.199548 1.341379 22 C 1.711330 5.999793 10.139860 5.129213 5.858991 23 C 7.487972 3.588757 1.338551 4.990482 4.983483 24 C 3.976784 7.627164 11.121976 5.182227 6.599853 25 C 7.065183 5.348266 6.575776 4.016012 2.087414 26 C 4.701655 8.713969 12.424581 6.547431 7.723594 27 C 4.970653 8.055272 11.063219 4.902546 6.682758 28 C 6.075740 9.988518 13.527977 7.469166 8.741917 29 C 6.288124 9.417429 12.283771 6.072169 7.833903 30 C 6.762370 10.309693 13.468968 7.269218 8.795572 31 C 8.187134 11.699642 14.728088 8.494207 10.032637 32 H 2.769453 2.339242 6.064693 3.302164 4.100263 33 H 3.272998 3.889419 7.435485 2.587783 2.072561 34 H 3.395225 2.302452 6.348841 3.352500 2.058586 35 H 4.378015 4.953638 6.936589 2.522884 5.184640 36 H 4.785771 3.911478 5.444614 3.097262 5.164600 37 H 3.825242 4.606208 7.062936 3.842026 5.932258 38 H 5.199048 4.597064 6.386038 0.976439 2.440789 39 H 6.456634 4.490666 4.496179 2.321715 3.855016 40 H 6.931663 2.570471 2.607492 5.836680 5.199620 41 H 8.349400 5.192342 2.596162 4.753845 5.450071 42 H 5.850911 3.408414 6.088303 4.873190 2.131038 43 H 2.446998 6.809606 11.099117 6.173007 6.681564 44 H 8.000530 6.350295 7.067634 4.610712 3.128576 45 H 4.433103 8.685803 12.660781 7.042577 7.965621 46 H 4.898828 7.437302 10.140932 3.976931 6.031718 47 H 6.776344 10.845253 14.520877 8.507262 9.645867 48 H 7.111679 9.897026 12.404833 6.229624 8.143569 6 7 8 9 10 6 N 0.000000 7 N 5.083132 0.000000 8 N 6.952937 2.253224 0.000000 9 N 7.606587 10.681244 12.678797 0.000000 10 C 3.224167 2.970455 4.485744 10.370027 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572224 2.424718 3.605066 10.414127 1.545752 13 C 4.664689 3.411212 4.380827 11.812126 1.533402 14 C 3.019109 5.375733 7.006759 10.087155 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515477 4.292293 4.646102 12.912483 2.575000 17 C 5.490905 3.698251 4.703216 12.204536 2.546234 18 C 1.376119 5.980594 7.747648 6.861637 4.431533 19 C 6.845331 5.212912 5.189192 14.208943 3.864438 20 C 6.825957 4.722365 5.238305 13.557954 3.841315 21 C 6.045939 2.196891 1.322757 12.266086 3.592384 22 C 2.313537 6.461602 7.933201 7.770890 4.805645 23 C 7.387938 5.367775 5.444553 14.479838 4.329657 24 C 2.451807 6.695902 8.596743 5.392259 5.540074 25 C 6.392524 1.322913 1.352326 11.723764 4.116078 26 C 3.740691 7.870491 9.662134 4.830556 6.826812 27 C 2.826852 6.505918 8.586346 4.832318 5.600743 28 C 4.874535 8.729458 10.589140 3.508878 7.925211 29 C 4.211456 7.516975 9.613720 3.510407 6.892673 30 C 5.067721 8.575629 10.571291 2.591161 7.958743 31 C 6.462399 9.707525 11.709301 1.162439 9.276183 32 H 3.327739 4.961398 6.080314 10.932577 2.142768 33 H 2.954643 2.728085 4.164348 9.436906 2.158644 34 H 4.049781 3.300329 3.916926 11.093577 2.193285 35 H 2.785945 5.282414 7.155234 9.300060 2.825147 36 H 4.056501 5.498392 6.956223 11.049925 2.763662 37 H 3.254027 6.380948 7.966989 10.131379 3.498595 38 H 3.777751 1.925354 4.054119 9.700612 1.932044 39 H 5.262235 3.551824 4.948277 11.501520 2.706502 40 H 7.577884 6.046855 5.739966 15.048886 4.727424 41 H 7.568122 5.301551 5.829058 13.968106 4.711478 42 H 6.396372 3.225999 2.151504 12.873551 4.000542 43 H 3.357286 7.318649 8.674084 7.742363 5.824546 44 H 7.097004 2.102349 2.148838 11.886298 4.950528 45 H 4.104012 8.277810 9.912166 5.632105 7.118162 46 H 2.444928 5.767840 7.928274 5.652853 4.819259 47 H 5.841529 9.676562 11.460780 3.490059 8.904353 48 H 4.841164 7.659299 9.815970 3.492967 7.220704 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485283 17 C 3.565947 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438502 5.901750 4.274157 2.218382 19 C 4.436438 4.399977 2.450151 4.842505 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165203 21 C 4.893588 2.531437 3.603649 6.108205 5.427310 22 C 3.911266 4.569727 6.185964 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935945 5.559442 7.037311 5.324594 3.581296 25 C 5.633597 3.473874 4.211662 6.558328 6.141741 26 C 6.165644 6.695189 8.331532 6.599619 4.727128 27 C 5.214506 5.811703 7.050153 5.366761 4.117582 28 C 7.356295 7.822907 9.434296 7.673182 5.973909 29 C 6.576291 7.078773 8.319418 6.637668 5.502616 30 C 7.537835 7.995405 9.434190 7.694616 6.303147 31 C 8.912042 9.317536 10.733010 9.000069 7.713592 32 H 1.094573 2.816027 2.629856 2.151243 2.108008 33 H 2.798962 1.093128 3.462963 4.144953 2.576368 34 H 2.760914 1.090029 2.831259 4.230334 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147720 5.083965 3.426217 5.620473 6.463346 41 H 5.623712 5.711582 3.426258 5.385127 7.023323 42 H 5.082386 2.871509 3.911014 6.383692 5.610264 43 H 4.945876 5.446551 7.187402 5.796309 3.496818 44 H 6.481442 4.456799 5.009819 7.273569 6.979413 45 H 6.352645 6.870029 8.599414 6.907731 4.857676 46 H 4.559831 5.213255 6.203672 4.604392 3.708127 47 H 8.296548 8.725043 10.418678 8.649065 6.871380 48 H 7.039591 7.512557 8.569117 6.966260 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731629 4.287555 6.816622 4.489374 4.968114 22 C 6.652308 7.287902 1.372822 8.004554 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909681 7.790308 1.469619 9.260198 9.158667 25 C 4.868460 4.321525 7.245380 5.534890 5.046614 26 C 9.121542 9.147844 2.509727 10.486508 10.512990 27 C 8.108488 7.569867 2.479904 9.408990 8.940794 28 C 10.316315 10.141114 3.778348 11.673626 11.519064 29 C 9.428775 8.737528 3.759335 10.712049 10.097854 30 C 10.459650 9.962883 4.270505 11.781721 11.336336 31 C 11.804690 11.180047 5.699206 13.112174 12.543590 32 H 2.737066 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488027 3.615736 5.466169 5.743749 34 H 2.891696 4.127453 4.771048 4.169371 5.121765 35 H 4.557349 3.838208 4.084240 5.576601 4.990204 36 H 3.362631 2.994979 5.340598 4.143311 3.838146 37 H 4.538616 4.624576 4.295116 5.499223 5.569498 38 H 4.017312 2.902305 4.920626 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659545 4.779517 7.089179 4.344962 5.339374 43 H 7.570612 8.327176 2.219003 8.912168 9.579553 44 H 5.755360 4.870747 7.951390 6.316568 5.500905 45 H 9.244946 9.539867 2.743335 10.612684 10.879390 46 H 7.344932 6.609479 2.665950 8.600236 7.968650 47 H 11.248126 11.171500 4.654609 12.614363 12.548306 48 H 9.768581 8.819917 4.627223 10.996815 10.146685 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034215 8.842612 0.000000 24 C 7.809758 2.537811 9.794823 0.000000 25 C 2.087964 7.656293 5.589225 7.938344 0.000000 26 C 8.860968 3.027166 11.096149 1.402481 9.063294 27 C 7.964182 3.773350 9.752122 1.402074 7.737719 28 C 9.897150 4.409801 12.199401 2.423938 9.886074 29 C 9.100098 4.955237 10.985586 2.424430 8.681725 30 C 10.010106 5.216333 12.154656 2.801100 9.716561 31 C 11.236109 6.621421 13.424524 4.229821 10.792484 32 H 4.930144 4.212458 4.835369 5.685515 6.023397 33 H 3.204904 3.814905 6.126656 4.638940 3.869540 34 H 2.645420 4.587726 5.111642 6.034172 4.133731 35 H 6.388393 4.860807 5.730785 4.884354 6.510186 36 H 6.128441 5.779452 4.318537 6.387747 6.558243 37 H 6.990520 4.636658 5.932658 5.352268 7.578215 38 H 3.678117 5.655562 5.122436 5.609568 3.143103 39 H 4.679333 7.269672 3.373134 7.411560 4.271894 40 H 4.997366 8.505795 2.161842 9.976021 6.280266 41 H 5.756662 9.426395 2.144062 9.831601 5.516552 42 H 1.081221 6.931540 5.128256 8.198126 3.147717 43 H 7.601015 1.080641 9.813833 2.947278 8.460989 44 H 3.133525 8.476918 6.176838 8.503687 1.081383 45 H 9.019563 2.730978 11.340584 2.164020 9.448776 46 H 7.351721 4.035935 8.845521 2.145650 7.018362 47 H 10.754787 5.070999 13.190501 3.407457 10.803996 48 H 9.421921 5.897056 11.138245 3.408125 8.776237 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136431 8.072411 7.514963 8.387777 33 H 5.721149 4.944164 6.821102 6.181734 7.024303 34 H 7.062267 6.492025 8.281286 7.799328 8.611923 35 H 6.220030 4.672119 7.159052 5.857760 7.008486 36 H 7.680648 6.352837 8.737933 7.591638 8.703937 37 H 6.509306 5.543333 7.605427 6.793214 7.734006 38 H 6.934329 5.261378 7.787773 6.336954 7.532041 39 H 8.798643 7.011777 9.683943 8.086943 9.371944 40 H 11.143497 10.233280 12.379583 11.563767 12.577493 41 H 11.211144 9.483305 12.144321 10.562403 11.853842 42 H 9.180964 8.513940 10.297796 9.706004 10.541605 43 H 2.920386 4.319167 4.255578 5.319333 5.297538 44 H 9.627788 8.152921 10.338846 8.975330 10.043364 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341306 3.261743 0.000000 34 H 9.973357 2.603376 1.780094 0.000000 35 H 8.249927 3.058834 4.249791 4.735871 0.000000 36 H 9.982312 2.499366 4.712257 4.526214 1.776515 37 H 9.042516 2.476770 4.853558 4.871830 1.774490 38 H 8.699056 4.031752 2.587881 3.459652 3.476232 39 H 10.520369 4.305858 4.524070 4.585745 3.527390 40 H 13.934697 4.492635 6.144181 4.649092 6.449380 41 H 12.998066 5.792899 6.597535 6.122849 5.550078 42 H 11.814035 4.889321 3.590346 2.545345 6.820987 43 H 6.631972 5.145995 4.654055 5.368064 5.917947 44 H 11.022257 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837738 5.915728 7.074738 6.688127 46 H 4.597401 5.567257 4.465422 5.991489 3.809974 47 H 2.673269 8.950975 7.705415 9.117842 8.180184 48 H 2.674341 8.044105 6.678934 8.328848 6.072703 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143791 4.689565 2.417421 0.000000 40 H 4.950465 6.148080 6.050197 4.949954 0.000000 41 H 4.505074 6.273572 4.772282 2.500857 4.298288 42 H 6.392286 7.163625 4.507818 5.346329 4.632113 43 H 6.816166 5.599040 6.648985 8.330260 9.345329 44 H 7.241570 8.324758 3.667312 4.655992 7.096519 45 H 7.994179 6.725698 7.455433 9.302792 11.180645 46 H 5.517998 4.926211 4.358774 5.995183 9.476967 47 H 9.725441 8.521569 8.815310 10.740901 13.282387 48 H 7.835185 7.203344 6.429895 8.063307 11.906429 41 42 43 44 45 41 H 0.000000 42 H 6.217335 0.000000 43 H 10.471577 7.594982 0.000000 44 H 5.780938 4.164694 9.283713 0.000000 45 H 11.649249 9.216821 2.258568 10.095879 0.000000 46 H 8.464598 7.965450 4.788841 7.408575 4.295500 47 H 13.195292 11.108167 4.705750 11.263809 2.454265 48 H 10.506705 10.117259 6.341161 8.950872 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758240 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321474116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3214 2895. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2246 2051. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000476 -0.000002351 -0.000001517 2 9 0.000000292 -0.000001734 -0.000000434 3 9 -0.000000317 0.000000963 0.000000204 4 8 -0.000000236 0.000001124 0.000000520 5 7 0.000000112 -0.000000738 0.000002243 6 7 0.000000056 -0.000000244 -0.000000998 7 7 -0.000000211 0.000000240 0.000002869 8 7 -0.000000018 -0.000000873 0.000003974 9 7 -0.000000282 0.000001870 -0.000000503 10 6 -0.000000150 -0.000000003 0.000000133 11 6 0.000000103 -0.000000310 -0.000001187 12 6 0.000000138 -0.000001059 0.000001028 13 6 -0.000000176 0.000000259 0.000000175 14 6 -0.000000074 0.000000819 -0.000002050 15 6 0.000000215 -0.000000730 -0.000001375 16 6 0.000000363 -0.000000544 -0.000000091 17 6 -0.000000145 0.000001434 0.000000587 18 6 0.000000350 -0.000000789 -0.000001279 19 6 0.000000066 -0.000000424 0.000000005 20 6 -0.000000230 0.000001738 0.000000357 21 6 0.000000048 -0.000001316 0.000002994 22 6 0.000000452 -0.000002045 -0.000001607 23 6 -0.000000166 0.000000740 0.000000310 24 6 0.000000128 -0.000000323 -0.000001048 25 6 -0.000000215 0.000000204 0.000003981 26 6 0.000000079 -0.000000917 -0.000001420 27 6 -0.000000145 0.000000843 -0.000000543 28 6 0.000000074 -0.000000415 -0.000001092 29 6 -0.000000301 0.000001466 -0.000000597 30 6 -0.000000084 0.000000819 -0.000000759 31 6 -0.000000236 0.000001392 -0.000000600 32 1 0.000000281 -0.000001020 -0.000001502 33 1 0.000000151 -0.000001071 0.000001068 34 1 0.000000310 -0.000001831 0.000000754 35 1 -0.000000196 0.000001501 -0.000001804 36 1 -0.000000093 0.000001140 -0.000002046 37 1 0.000000055 0.000000519 -0.000003027 38 1 -0.000000255 0.000001144 0.000001336 39 1 -0.000000458 0.000002152 0.000000598 40 1 0.000000205 -0.000001135 -0.000000218 41 1 -0.000000528 0.000002596 0.000000639 42 1 0.000000295 -0.000002249 0.000002719 43 1 0.000000583 -0.000002799 -0.000001631 44 1 -0.000000377 0.000000877 0.000004615 45 1 0.000000435 -0.000001845 -0.000001619 46 1 -0.000000208 0.000001398 -0.000000556 47 1 0.000000239 -0.000000870 -0.000001331 48 1 -0.000000404 0.000002399 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004615 RMS 0.000001253 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 0.000000035 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= -1.59D-11 DEPred=-1.14D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.67453538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58914 0.41086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 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0.00000 2.64754 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 -0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 -0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 -0.00000 0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 0.00000 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A36 1.98246 -0.00000 -0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 -0.00000 -0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 -0.00000 -0.00000 -0.00000 2.08240 A40 2.04261 -0.00000 -0.00000 0.00000 -0.00000 2.04261 A41 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 0.00000 -0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 -0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 -0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 0.00000 0.00000 -0.00000 0.00000 2.07608 A47 2.20658 -0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 -0.00000 -0.00000 0.00000 0.00000 2.06712 A52 2.12195 0.00000 0.00000 -0.00000 0.00000 2.12195 A53 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 -0.00000 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0.00000 0.00000 -0.72375 D7 1.39851 -0.00000 -0.00000 0.00000 -0.00000 1.39851 D8 3.10329 0.00000 -0.00000 -0.00000 -0.00000 3.10329 D9 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98961 -0.00000 -0.00000 0.00000 -0.00000 -0.98961 D11 1.09528 0.00000 -0.00000 -0.00000 -0.00000 1.09528 D12 -3.12681 -0.00000 -0.00000 -0.00000 -0.00000 -3.12681 D13 2.10345 -0.00000 -0.00000 -0.00000 -0.00000 2.10345 D14 -2.09485 -0.00000 -0.00000 -0.00000 -0.00000 -2.09485 D15 -0.03375 -0.00000 -0.00000 -0.00000 -0.00000 -0.03375 D16 -0.00619 0.00000 -0.00000 -0.00000 -0.00000 -0.00619 D17 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D18 -3.10328 0.00000 0.00000 0.00000 0.00000 -3.10328 D19 0.04556 0.00000 0.00000 0.00000 0.00000 0.04556 D20 -0.00668 -0.00000 -0.00000 -0.00000 -0.00000 -0.00668 D21 -3.12327 -0.00000 -0.00000 -0.00000 -0.00000 -3.12327 D22 0.00322 0.00000 0.00000 0.00000 0.00000 0.00322 D23 -3.13440 -0.00000 -0.00000 0.00000 -0.00000 -3.13440 D24 0.00464 -0.00000 -0.00000 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0.00000 -3.06226 D43 1.13650 0.00000 0.00000 0.00000 0.00000 1.13650 D44 -0.96442 -0.00000 0.00000 0.00000 0.00000 -0.96442 D45 -0.95674 0.00000 0.00000 -0.00000 0.00000 -0.95674 D46 -3.04116 0.00000 0.00000 0.00000 0.00000 -3.04116 D47 1.14110 0.00000 0.00000 0.00000 0.00000 1.14110 D48 -3.09023 0.00000 -0.00000 0.00000 0.00000 -3.09023 D49 0.05674 -0.00000 -0.00000 0.00000 0.00000 0.05674 D50 1.13269 -0.00000 -0.00000 0.00000 0.00000 1.13269 D51 -2.00353 -0.00000 -0.00000 0.00000 -0.00000 -2.00353 D52 -0.97995 -0.00000 -0.00000 0.00000 -0.00000 -0.97995 D53 2.16703 -0.00000 -0.00000 0.00000 -0.00000 2.16703 D54 1.12570 -0.00000 -0.00000 -0.00000 -0.00000 1.12570 D55 -0.97618 -0.00000 -0.00000 -0.00000 -0.00000 -0.97618 D56 -3.06617 -0.00000 -0.00000 -0.00000 -0.00000 -3.06617 D57 -1.06771 0.00000 -0.00000 -0.00000 -0.00000 -1.06771 D58 3.11360 0.00000 -0.00000 -0.00000 -0.00000 3.11360 D59 1.02361 0.00000 -0.00000 -0.00000 -0.00000 1.02361 D60 -3.11752 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00290 D79 0.00216 -0.00000 -0.00000 0.00000 -0.00000 0.00216 D80 -3.13932 -0.00000 -0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 -0.00000 -0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D83 3.13241 0.00000 -0.00000 0.00000 0.00000 3.13241 D84 -0.00817 0.00000 -0.00000 0.00000 0.00000 -0.00817 D85 0.00175 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D86 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D87 3.13901 0.00000 0.00000 -0.00000 0.00000 3.13901 D88 0.00169 -0.00000 -0.00000 0.00000 -0.00000 0.00169 D89 -3.04733 -0.00000 -0.00001 -0.00000 -0.00001 -3.04734 D90 0.09484 -0.00000 -0.00001 -0.00000 -0.00001 0.09483 D91 0.09875 -0.00000 -0.00001 -0.00000 -0.00001 0.09874 D92 -3.04226 -0.00000 -0.00001 -0.00000 -0.00001 -3.04227 D93 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14013 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 -0.00000 0.00000 -0.00287 D121 0.00162 0.00000 -0.00000 0.00000 -0.00000 0.00162 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.287509D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709276 2.571366 2 9 0 -3.564333 -1.101375 1.742725 3 9 0 -7.000657 -1.092417 -1.427738 4 8 0 -0.861640 0.273326 -1.259789 5 7 0 -2.120093 2.033936 0.719859 6 7 0 1.546553 -1.026234 0.237136 7 7 0 -1.816552 2.732714 -0.393799 8 7 0 -3.499013 3.732986 0.722355 9 7 0 8.638068 0.955708 -1.671396 10 6 0 -1.551098 -0.214866 -0.139026 11 6 0 -0.886725 -1.567968 0.262914 12 6 0 -1.421551 0.801591 1.018291 13 6 0 -3.028170 -0.455075 -0.473507 14 6 0 -0.802804 -2.519057 -0.932058 15 6 0 0.476093 -1.389259 0.874512 16 6 0 -3.962145 -0.883083 0.470042 17 6 0 -3.505826 -0.255422 -1.770190 18 6 0 2.646858 -0.972234 1.061828 19 6 0 -5.298109 -1.104222 0.181645 20 6 0 -4.838134 -0.464456 -2.111028 21 6 0 -3.125336 2.640826 1.368295 22 6 0 2.399014 -1.310570 2.369017 23 6 0 -5.713732 -0.885735 -1.123066 24 6 0 3.941205 -0.567678 0.495453 25 6 0 -2.673255 3.739745 -0.348561 26 6 0 5.121320 -0.598923 1.252622 27 6 0 4.005405 -0.136994 -0.837289 28 6 0 6.329459 -0.207895 0.701068 29 6 0 5.208887 0.255675 -1.400050 30 6 0 6.380260 0.223341 -0.632138 31 6 0 7.625027 0.627065 -1.205556 32 1 0 -1.531942 -2.012257 1.027369 33 1 0 -0.362454 1.029544 1.164167 34 1 0 -1.834802 0.404888 1.945660 35 1 0 -0.143714 -2.105461 -1.696709 36 1 0 -1.792612 -2.678750 -1.367347 37 1 0 -0.405890 -3.486464 -0.613700 38 1 0 -1.052405 1.228922 -1.322063 39 1 0 -2.797166 0.066027 -2.525145 40 1 0 -5.986652 -1.434899 0.949973 41 1 0 -5.197084 -0.306519 -3.121712 42 1 0 -3.540220 2.262363 2.292241 43 1 0 3.081813 -1.342839 3.205992 44 1 0 -2.693191 4.502176 -1.115171 45 1 0 5.103100 -0.938039 2.283137 46 1 0 3.093004 -0.114391 -1.422593 47 1 0 7.237091 -0.236671 1.294411 48 1 0 5.248623 0.589012 -2.431669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603975 4.267253 6.291342 0.000000 5 N 5.065634 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328565 8.708099 3.119140 4.800204 7 N 5.924180 4.724374 6.524998 2.776758 1.349319 8 N 7.146099 4.941302 6.337896 4.780573 2.188195 9 N 9.347200 12.836915 15.774152 9.533075 11.073333 10 C 3.855036 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663283 2.955943 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905839 14 C 3.915611 4.097600 6.379214 2.812165 5.019345 15 C 1.747907 4.142670 7.828810 3.018106 4.299112 16 C 5.222583 1.351158 3.588585 3.733996 3.458983 17 C 6.249031 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249735 9.964283 4.387583 5.646045 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946992 3.786421 6.064076 4.199548 1.341379 22 C 1.711330 5.999792 10.139859 5.129213 5.858990 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627163 11.121976 5.182228 6.599855 25 C 7.065182 5.348265 6.575775 4.016011 2.087414 26 C 4.701655 8.713968 12.424580 6.547430 7.723590 27 C 4.970653 8.055274 11.063221 4.902550 6.682767 28 C 6.075740 9.988517 13.527977 7.469165 8.741915 29 C 6.288124 9.417431 12.283773 6.072173 7.833912 30 C 6.762371 10.309693 13.468969 7.269220 8.795575 31 C 8.187134 11.699643 14.728089 8.494209 10.032640 32 H 2.769453 2.339242 6.064693 3.302164 4.100264 33 H 3.272997 3.889419 7.435485 2.587782 2.072561 34 H 3.395223 2.302452 6.348842 3.352500 2.058586 35 H 4.378015 4.953638 6.936589 2.522884 5.184639 36 H 4.785771 3.911478 5.444615 3.097262 5.164600 37 H 3.825243 4.606208 7.062937 3.842026 5.932258 38 H 5.199048 4.597064 6.386038 0.976439 2.440789 39 H 6.456633 4.490666 4.496179 2.321715 3.855015 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450071 42 H 5.850909 3.408413 6.088302 4.873189 2.131038 43 H 2.446998 6.809605 11.099116 6.173007 6.681564 44 H 8.000529 6.350295 7.067633 4.610712 3.128576 45 H 4.433103 8.685800 12.660780 7.042574 7.965613 46 H 4.898828 7.437305 10.140934 3.976938 6.031732 47 H 6.776344 10.845251 14.520877 8.507261 9.645862 48 H 7.111679 9.897029 12.404835 6.229629 8.143581 6 7 8 9 10 6 N 0.000000 7 N 5.083134 0.000000 8 N 6.952938 2.253224 0.000000 9 N 7.606587 10.681249 12.678803 0.000000 10 C 3.224167 2.970455 4.485743 10.370028 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572225 2.424718 3.605066 10.414129 1.545752 13 C 4.664690 3.411212 4.380825 11.812127 1.533402 14 C 3.019108 5.375733 7.006758 10.087154 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515477 4.292293 4.646100 12.912485 2.575000 17 C 5.490906 3.698250 4.703215 12.204538 2.546234 18 C 1.376119 5.980595 7.747649 6.861637 4.431533 19 C 6.845331 5.212911 5.189190 14.208944 3.864438 20 C 6.825958 4.722364 5.238304 13.557955 3.841315 21 C 6.045941 2.196891 1.322757 12.266091 3.592384 22 C 2.313537 6.461601 7.933200 7.770891 4.805645 23 C 7.387938 5.367775 5.444551 14.479839 4.329657 24 C 2.451807 6.695904 8.596746 5.392259 5.540074 25 C 6.392526 1.322913 1.352326 11.723770 4.116078 26 C 3.740691 7.870488 9.662131 4.830556 6.826811 27 C 2.826852 6.505927 8.586357 4.832318 5.600746 28 C 4.874536 8.729456 10.589138 3.508878 7.925211 29 C 4.211456 7.516985 9.613731 3.510407 6.892676 30 C 5.067721 8.575633 10.571296 2.591161 7.958744 31 C 6.462399 9.707530 11.709306 1.162439 9.276184 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954644 2.728085 4.164348 9.436909 2.158644 34 H 4.049781 3.300329 3.916926 11.093579 2.193285 35 H 2.785945 5.282414 7.155233 9.300059 2.825146 36 H 4.056501 5.498392 6.956222 11.049924 2.763662 37 H 3.254026 6.380948 7.966989 10.131376 3.498595 38 H 3.777752 1.925354 4.054118 9.700615 1.932044 39 H 5.262236 3.551824 4.948275 11.501521 2.706502 40 H 7.577884 6.046854 5.739964 15.048887 4.727424 41 H 7.568123 5.301550 5.829056 13.968108 4.711478 42 H 6.396373 3.225999 2.151504 12.873556 4.000541 43 H 3.357286 7.318648 8.674083 7.742363 5.824546 44 H 7.097005 2.102349 2.148838 11.886305 4.950528 45 H 4.104013 8.277802 9.912157 5.632105 7.118160 46 H 2.444927 5.767856 7.928291 5.652853 4.819265 47 H 5.841529 9.676557 11.460775 3.490059 8.904352 48 H 4.841163 7.659313 9.815986 3.492967 7.220709 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485283 17 C 3.565947 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438502 5.901750 4.274157 2.218382 19 C 4.436438 4.399977 2.450151 4.842505 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603648 6.108205 5.427310 22 C 3.911266 4.569726 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935945 5.559443 7.037312 5.324593 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165645 6.695186 8.331531 6.599621 4.727128 27 C 5.214505 5.811709 7.050156 5.366757 4.117581 28 C 7.356295 7.822905 9.434296 7.673184 5.973910 29 C 6.576291 7.078778 8.319421 6.637664 5.502616 30 C 7.537835 7.995407 9.434191 7.694615 6.303147 31 C 8.912042 9.317539 10.733012 9.000068 7.713593 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620473 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911013 6.383692 5.610264 43 H 4.945876 5.446550 7.187401 5.796310 3.496818 44 H 6.481442 4.456799 5.009818 7.273569 6.979413 45 H 6.352646 6.870023 8.599413 6.907735 4.857676 46 H 4.559831 5.213266 6.203676 4.604385 3.708127 47 H 8.296549 8.725039 10.418677 8.649068 6.871381 48 H 7.039590 7.512565 8.569120 6.966254 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287554 6.816623 4.489372 4.968112 22 C 6.652307 7.287901 1.372822 8.004553 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909682 7.790309 1.469619 9.260199 9.158668 25 C 4.868459 4.321524 7.245381 5.534889 5.046612 26 C 9.121541 9.147844 2.509727 10.486507 10.512990 27 C 8.108490 7.569869 2.479904 9.408992 8.940796 28 C 10.316315 10.141114 3.778348 11.673625 11.519064 29 C 9.428777 8.737531 3.759335 10.712051 10.097857 30 C 10.459651 9.962884 4.270505 11.781721 11.336337 31 C 11.804691 11.180049 5.699207 13.112175 12.543591 32 H 2.737066 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615736 5.466169 5.743749 34 H 2.891696 4.127453 4.771048 4.169371 5.121765 35 H 4.557349 3.838208 4.084241 5.576601 4.990204 36 H 3.362631 2.994980 5.340598 4.143311 3.838146 37 H 4.538616 4.624576 4.295115 5.499224 5.569499 38 H 4.017312 2.902305 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659544 4.779516 7.089179 4.344961 5.339373 43 H 7.570611 8.327176 2.219003 8.912167 9.579553 44 H 5.755359 4.870746 7.951391 6.316567 5.500904 45 H 9.244944 9.539865 2.743335 10.612683 10.879389 46 H 7.344935 6.609483 2.665950 8.600239 7.968653 47 H 11.248125 11.171499 4.654609 12.614362 12.548305 48 H 9.768584 8.819921 4.627223 10.996818 10.146688 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034213 8.842611 0.000000 24 C 7.809760 2.537811 9.794824 0.000000 25 C 2.087964 7.656293 5.589224 7.938346 0.000000 26 C 8.860964 3.027166 11.096149 1.402481 9.063291 27 C 7.964191 3.773350 9.752123 1.402074 7.737729 28 C 9.897148 4.409801 12.199401 2.423938 9.886073 29 C 9.100107 4.955238 10.985588 2.424430 8.681736 30 C 10.010110 5.216333 12.154658 2.801100 9.716566 31 C 11.236113 6.621421 13.424525 4.229821 10.792490 32 H 4.930143 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814905 6.126656 4.638941 3.869540 34 H 2.645420 4.587725 5.111642 6.034173 4.133731 35 H 6.388392 4.860807 5.730785 4.884354 6.510186 36 H 6.128441 5.779452 4.318537 6.387747 6.558242 37 H 6.990520 4.636658 5.932659 5.352267 7.578215 38 H 3.678117 5.655562 5.122436 5.609570 3.143103 39 H 4.679332 7.269672 3.373134 7.411561 4.271893 40 H 4.997365 8.505794 2.161842 9.976021 6.280265 41 H 5.756660 9.426394 2.144062 9.831602 5.516550 42 H 1.081221 6.931539 5.128255 8.198127 3.147717 43 H 7.601014 1.080641 9.813833 2.947278 8.460988 44 H 3.133524 8.476917 6.176837 8.503690 1.081383 45 H 9.019555 2.730977 11.340583 2.164020 9.448767 46 H 7.351736 4.035935 8.845523 2.145650 7.018379 47 H 10.754782 5.070999 13.190501 3.407457 10.803990 48 H 9.421935 5.897056 11.138247 3.408125 8.776253 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072411 7.514962 8.387777 33 H 5.721146 4.944171 6.821100 6.181741 7.024305 34 H 7.062264 6.492030 8.281284 7.799333 8.611924 35 H 6.220032 4.672115 7.159054 5.857757 7.008485 36 H 7.680650 6.352834 8.737935 7.591635 8.703936 37 H 6.509309 5.543326 7.605429 6.793208 7.734004 38 H 6.934328 5.261385 7.787773 6.336960 7.532044 39 H 8.798643 7.011780 9.683944 8.086946 9.371946 40 H 11.143496 10.233282 12.379583 11.563768 12.577493 41 H 11.211144 9.483307 12.144321 10.562405 11.853843 42 H 9.180961 8.513948 10.297794 9.706012 10.541609 43 H 2.920386 4.319167 4.255578 5.319334 5.297538 44 H 9.627785 8.152932 10.338844 8.975342 10.043369 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341308 3.261744 0.000000 34 H 9.973359 2.603376 1.780094 0.000000 35 H 8.249926 3.058834 4.249790 4.735871 0.000000 36 H 9.982311 2.499366 4.712257 4.526215 1.776515 37 H 9.042513 2.476770 4.853558 4.871830 1.774490 38 H 8.699059 4.031752 2.587880 3.459652 3.476232 39 H 10.520371 4.305858 4.524070 4.585745 3.527389 40 H 13.934698 4.492635 6.144181 4.649093 6.449380 41 H 12.998067 5.792899 6.597535 6.122850 5.550078 42 H 11.814039 4.889320 3.590347 2.545345 6.820986 43 H 6.631973 5.145994 4.654055 5.368062 5.917947 44 H 11.022263 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837739 5.915721 7.074732 6.688132 46 H 4.597401 5.567256 4.465434 5.991498 3.809967 47 H 2.673269 8.950975 7.705410 9.117838 8.180187 48 H 2.674341 8.044104 6.678944 8.328855 6.072698 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143792 4.689565 2.417421 0.000000 40 H 4.950465 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273572 4.772282 2.500857 4.298288 42 H 6.392286 7.163625 4.507817 5.346328 4.632111 43 H 6.816166 5.599040 6.648984 8.330260 9.345328 44 H 7.241570 8.324758 3.667312 4.655991 7.096518 45 H 7.994183 6.725704 7.455429 9.302791 11.180643 46 H 5.517992 4.926199 4.358785 5.995188 9.476970 47 H 9.725444 8.521572 8.815307 10.740901 13.282385 48 H 7.835180 7.203335 6.429904 8.063311 11.906432 41 42 43 44 45 41 H 0.000000 42 H 6.217333 0.000000 43 H 10.471577 7.594981 0.000000 44 H 5.780937 4.164694 9.283713 0.000000 45 H 11.649248 9.216812 2.258567 10.095870 0.000000 46 H 8.464601 7.965463 4.788842 7.408593 4.295500 47 H 13.195291 11.108162 4.705750 11.263803 2.454264 48 H 10.506708 10.117272 6.341162 8.950890 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321366810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2050. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2306 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2050. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2726 1897. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 2 cycles NFock= 2 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 0.000000416 -0.000002370 -0.000001500 2 9 0.000000254 -0.000001724 -0.000000500 3 9 -0.000000399 0.000000951 0.000000185 4 8 -0.000000207 0.000001104 0.000000506 5 7 0.000000089 -0.000000812 0.000002303 6 7 0.000000136 -0.000000222 -0.000000924 7 7 -0.000000179 0.000000282 0.000002829 8 7 0.000000035 -0.000000884 0.000003995 9 7 -0.000000255 0.000001880 -0.000000510 10 6 -0.000000226 -0.000000020 0.000000140 11 6 0.000000071 -0.000000294 -0.000001174 12 6 0.000000183 -0.000001098 0.000001046 13 6 -0.000000292 0.000000246 0.000000105 14 6 -0.000000071 0.000000819 -0.000002072 15 6 0.000000227 -0.000000733 -0.000001395 16 6 0.000000477 -0.000000515 -0.000000100 17 6 -0.000000032 0.000001422 0.000000738 18 6 0.000000349 -0.000000788 -0.000001405 19 6 0.000000146 -0.000000434 0.000000138 20 6 -0.000000180 0.000001765 0.000000279 21 6 0.000000030 -0.000001248 0.000002957 22 6 0.000000520 -0.000002014 -0.000001639 23 6 -0.000000200 0.000000740 0.000000284 24 6 0.000000174 -0.000000323 -0.000001001 25 6 -0.000000294 0.000000217 0.000003995 26 6 -0.000000072 -0.000000950 -0.000001469 27 6 -0.000000220 0.000000810 -0.000000419 28 6 0.000000028 -0.000000519 -0.000000837 29 6 -0.000000519 0.000001485 -0.000000714 30 6 -0.000000092 0.000000820 -0.000000745 31 6 -0.000000035 0.000001457 -0.000000705 32 1 0.000000297 -0.000001009 -0.000001508 33 1 0.000000146 -0.000001062 0.000001078 34 1 0.000000315 -0.000001820 0.000000734 35 1 -0.000000202 0.000001494 -0.000001797 36 1 -0.000000075 0.000001145 -0.000002038 37 1 0.000000051 0.000000517 -0.000003023 38 1 -0.000000260 0.000001139 0.000001345 39 1 -0.000000481 0.000002142 0.000000593 40 1 0.000000175 -0.000001139 -0.000000217 41 1 -0.000000553 0.000002593 0.000000617 42 1 0.000000302 -0.000002248 0.000002710 43 1 0.000000578 -0.000002799 -0.000001627 44 1 -0.000000369 0.000000869 0.000004611 45 1 0.000000463 -0.000001859 -0.000001663 46 1 -0.000000171 0.000001429 -0.000000553 47 1 0.000000298 -0.000000885 -0.000001339 48 1 -0.000000383 0.000002445 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004611 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000061 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -2.64D-11 DEPred=-3.29D-12 R= 8.02D+00 Trust test= 8.02D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.70560689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63845 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65030 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 -0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 -0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 -0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 -0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04261 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2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 -0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 -0.00000 0.00000 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0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.361833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709286 2.571367 2 9 0 -3.564329 -1.101362 1.742731 3 9 0 -7.000662 -1.092419 -1.427722 4 8 0 -0.861641 0.273310 -1.259799 5 7 0 -2.120082 2.033938 0.719841 6 7 0 1.546550 -1.026235 0.237138 7 7 0 -1.816543 2.732707 -0.393823 8 7 0 -3.498991 3.732998 0.722335 9 7 0 8.638059 0.955739 -1.671381 10 6 0 -1.551097 -0.214872 -0.139031 11 6 0 -0.886727 -1.567973 0.262917 12 6 0 -1.421545 0.801592 1.018279 13 6 0 -3.028171 -0.455079 -0.473507 14 6 0 -0.802810 -2.519070 -0.932049 15 6 0 0.476090 -1.389264 0.874515 16 6 0 -3.962144 -0.883079 0.470048 17 6 0 -3.505830 -0.255435 -1.770190 18 6 0 2.646855 -0.972238 1.061829 19 6 0 -5.298110 -1.104216 0.181656 20 6 0 -4.838139 -0.464468 -2.111023 21 6 0 -3.125317 2.640839 1.368279 22 6 0 2.399013 -1.310579 2.369017 23 6 0 -5.713736 -0.885738 -1.123055 24 6 0 3.941201 -0.567677 0.495456 25 6 0 -2.673239 3.739744 -0.348587 26 6 0 5.121324 -0.598970 1.252610 27 6 0 4.005391 -0.136939 -0.837269 28 6 0 6.329461 -0.207933 0.701059 29 6 0 5.208872 0.255738 -1.400028 30 6 0 6.380253 0.223357 -0.632130 31 6 0 7.625019 0.627090 -1.205544 32 1 0 -1.531946 -2.012255 1.027376 33 1 0 -0.362446 1.029542 1.164152 34 1 0 -1.834796 0.404896 1.945651 35 1 0 -0.143717 -2.105482 -1.696701 36 1 0 -1.792618 -2.678762 -1.367338 37 1 0 -0.405900 -3.486477 -0.613683 38 1 0 -1.052403 1.228906 -1.322079 39 1 0 -2.797172 0.066007 -2.525148 40 1 0 -5.986651 -1.434887 0.949989 41 1 0 -5.197091 -0.306538 -3.121707 42 1 0 -3.540198 2.262385 2.292230 43 1 0 3.081814 -1.342847 3.205992 44 1 0 -2.693174 4.502170 -1.115202 45 1 0 5.103111 -0.938133 2.283110 46 1 0 3.092984 -0.114301 -1.422562 47 1 0 7.237101 -0.236748 1.294391 48 1 0 5.248601 0.589117 -2.431634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740791 4.675493 0.000000 4 O 4.603981 4.267252 6.291343 0.000000 5 N 5.065643 3.600314 6.181116 2.932996 0.000000 6 N 2.560129 5.328559 8.708098 3.119138 4.800193 7 N 5.924191 4.724373 6.525000 2.776758 1.349319 8 N 7.146108 4.941307 6.337909 4.780576 2.188195 9 N 9.347199 12.836905 15.774154 9.533069 11.073304 10 C 3.855042 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094694 6.361180 2.389481 3.834541 12 C 3.663293 2.955942 6.379401 2.404623 1.447652 13 C 5.009705 2.369991 4.134902 2.417160 2.905841 14 C 3.915605 4.097601 6.379216 2.812164 5.019346 15 C 1.747907 4.142666 7.828809 3.018108 4.299110 16 C 5.222582 1.351158 3.588586 3.733996 3.458985 17 C 6.249033 3.613811 3.609942 2.744413 3.655377 18 C 2.535926 6.249729 9.964282 4.387584 5.646038 19 C 6.528528 2.333015 2.342845 4.863911 4.498612 20 C 7.393884 4.108485 2.353238 4.132970 4.652275 21 C 5.947000 3.786426 6.064086 4.199550 1.341379 22 C 1.711330 5.999788 10.139858 5.129218 5.858993 23 C 7.487970 3.588757 1.338551 4.990483 4.983485 24 C 3.976783 7.627156 11.121976 5.182226 6.599841 25 C 7.065192 5.348267 6.575783 4.016013 2.087413 26 C 4.701654 8.713966 12.424582 6.547438 7.723601 27 C 4.970652 8.055258 11.063218 4.902534 6.682719 28 C 6.075739 9.988513 13.527979 7.469171 8.741918 29 C 6.288123 9.417416 12.283771 6.072158 7.833863 30 C 6.762369 10.309683 13.468969 7.269215 8.795552 31 C 8.187133 11.699633 14.728090 8.494204 10.032614 32 H 2.769451 2.339239 6.064690 3.302164 4.100263 33 H 3.273007 3.889417 7.435486 2.587783 2.072561 34 H 3.395231 2.302450 6.348841 3.352500 2.058586 35 H 4.378010 4.953639 6.936595 2.522885 5.184641 36 H 4.785767 3.911481 5.444618 3.097259 5.164600 37 H 3.825233 4.606206 7.062936 3.842026 5.932258 38 H 5.199057 4.597063 6.386039 0.976439 2.440790 39 H 6.456637 4.490665 4.496179 2.321715 3.855017 40 H 6.931659 2.570471 2.607492 5.836680 5.199622 41 H 8.349400 5.192342 2.596163 4.753846 5.450074 42 H 5.850916 3.408420 6.088314 4.873192 2.131038 43 H 2.446999 6.809601 11.099115 6.173013 6.681568 44 H 8.000539 6.350296 7.067641 4.610713 3.128576 45 H 4.433101 8.685803 12.660782 7.042589 7.965647 46 H 4.898827 7.437284 10.140929 3.976907 6.031657 47 H 6.776344 10.845251 14.520880 8.507271 9.645880 48 H 7.111678 9.897009 12.404832 6.229606 8.143513 6 7 8 9 10 6 N 0.000000 7 N 5.083124 0.000000 8 N 6.952927 2.253224 0.000000 9 N 7.606588 10.681221 12.678762 0.000000 10 C 3.224163 2.970455 4.485746 10.370021 0.000000 11 C 2.492986 4.448787 5.927501 10.041523 1.560074 12 C 3.572214 2.424718 3.605066 10.414109 1.545752 13 C 4.664687 3.411212 4.380832 11.812123 1.533402 14 C 3.019113 5.375732 7.006763 10.087166 2.549144 15 C 1.297660 4.884208 6.485522 8.865572 2.552638 16 C 5.515473 4.292293 4.646108 12.912478 2.575000 17 C 5.490905 3.698252 4.703224 12.204538 2.546233 18 C 1.376119 5.980591 7.747640 6.861637 4.431532 19 C 6.845328 5.212912 5.189200 14.208940 3.864437 20 C 6.825958 4.722366 5.238316 13.557957 3.841315 21 C 6.045929 2.196891 1.322757 12.266055 3.592387 22 C 2.313537 6.461607 7.933201 7.770889 4.805648 23 C 7.387937 5.367777 5.444564 14.479839 4.329657 24 C 2.451807 6.695892 8.596728 5.392259 5.540071 25 C 6.392515 1.322913 1.352326 11.723734 4.116079 26 C 3.740689 7.870503 9.662141 4.830556 6.826815 27 C 2.826854 6.505877 8.586298 4.832318 5.600730 28 C 4.874534 8.729463 10.589139 3.508879 7.925213 29 C 4.211457 7.516933 9.613669 3.510407 6.892660 30 C 5.067721 8.575610 10.571263 2.591161 7.958738 31 C 6.462400 9.707503 11.709269 1.162439 9.276177 32 H 3.327739 4.961397 6.080316 10.932579 2.142768 33 H 2.954630 2.728086 4.164347 9.436885 2.158644 34 H 4.049771 3.300329 3.916926 11.093558 2.193284 35 H 2.785948 5.282415 7.155239 9.300070 2.825148 36 H 4.056504 5.498390 6.956228 11.049935 2.763661 37 H 3.254035 6.380948 7.966992 10.131397 3.498595 38 H 3.777748 1.925353 4.054120 9.700603 1.932044 39 H 5.262237 3.551825 4.948284 11.501524 2.706501 40 H 7.577880 6.046856 5.739975 15.048881 4.727424 41 H 7.568124 5.301553 5.829069 13.968113 4.711479 42 H 6.396360 3.225999 2.151504 12.873519 4.000544 43 H 3.357286 7.318655 8.674084 7.742359 5.824549 44 H 7.096995 2.102348 2.148838 11.886267 4.950529 45 H 4.104009 8.277840 9.912196 5.632105 7.118171 46 H 2.444931 5.767774 7.928204 5.652854 4.819238 47 H 5.841527 9.676580 11.460793 3.490059 8.904358 48 H 4.841166 7.659237 9.815899 3.492967 7.220687 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900436 3.069618 0.000000 15 C 1.504414 2.901988 3.869072 2.485099 0.000000 16 C 3.157558 3.097308 1.394913 3.824099 4.485281 17 C 3.565947 3.638284 1.396210 3.623926 4.912812 18 C 3.671426 4.438496 5.901749 4.274158 2.218382 19 C 4.436436 4.399977 2.450150 4.842507 5.822602 20 C 4.739934 4.802974 2.440806 4.679237 6.165203 21 C 4.893589 2.531437 3.603654 6.108208 5.427308 22 C 3.911266 4.569729 6.185964 4.754909 2.436670 23 C 5.068173 5.084811 2.796362 5.178944 6.523632 24 C 4.935946 5.559432 7.037309 5.324598 3.581296 25 C 5.633598 3.473874 4.211665 6.558329 6.141741 26 C 6.165642 6.695193 8.331534 6.599612 4.727126 27 C 5.214508 5.811672 7.050145 5.366780 4.117583 28 C 7.356294 7.822906 9.434298 7.673179 5.973908 29 C 6.576294 7.078742 8.319410 6.637686 5.502617 30 C 7.537836 7.995389 9.434187 7.694624 6.303147 31 C 8.912043 9.317519 10.733007 9.000079 7.713593 32 H 1.094573 2.816026 2.629854 2.151243 2.108007 33 H 2.798961 1.093128 3.462964 4.144952 2.576365 34 H 2.760912 1.090029 2.831259 4.230334 3.115531 35 H 2.163581 4.177923 3.541202 1.090941 2.740124 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699188 4.010652 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776473 3.743813 39 H 3.754064 3.871603 2.129348 3.632915 4.938600 40 H 5.147718 5.083965 3.426217 5.620474 6.463343 41 H 5.623712 5.711583 3.426258 5.385129 7.023323 42 H 5.082387 2.871508 3.911020 6.383696 5.610261 43 H 4.945876 5.446553 7.187403 5.796307 3.496818 44 H 6.481442 4.456799 5.009822 7.273571 6.979413 45 H 6.352640 6.870048 8.599420 6.907713 4.857672 46 H 4.559836 5.213207 6.203659 4.604425 3.708130 47 H 8.296546 8.725051 10.418682 8.649057 6.871379 48 H 7.039595 7.512515 8.569106 6.966287 6.133634 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636040 6.810997 0.000000 19 C 1.384513 2.782517 7.994660 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731635 4.287561 6.816613 4.489381 4.968122 22 C 6.652305 7.287903 1.372822 8.004551 8.553540 23 C 2.367712 2.385564 8.641799 1.386633 1.385719 24 C 7.909677 7.790309 1.469619 9.260195 9.158668 25 C 4.868463 4.321530 7.245375 5.534894 5.046620 26 C 9.121541 9.147848 2.509726 10.486506 10.512994 27 C 8.108478 7.569863 2.479903 9.408983 8.940792 28 C 10.316314 10.141118 3.778347 11.673625 11.519068 29 C 9.428766 8.737525 3.759334 10.712043 10.097854 30 C 10.459645 9.962884 4.270504 11.781717 11.336338 31 C 11.804684 11.180048 5.699206 13.112170 12.543593 32 H 2.737063 3.848247 4.306414 3.965320 4.814157 33 H 4.134940 4.488027 3.615728 5.466168 5.743750 34 H 2.891694 4.127452 4.771041 4.169369 5.121764 35 H 4.557352 3.838213 4.084240 5.576605 4.990210 36 H 3.362634 2.994979 5.340599 4.143314 3.838147 37 H 4.538615 4.624576 4.295119 5.499222 5.569499 38 H 4.017312 2.902305 4.920627 5.072544 4.221581 39 H 3.350988 1.084197 6.601651 3.866640 2.149059 40 H 2.152548 3.865870 8.646617 1.083406 3.410365 41 H 3.841639 2.165543 8.914742 3.399809 1.084099 42 H 3.659553 4.779524 7.089168 4.344971 5.339383 43 H 7.570609 8.327178 2.219003 8.912164 9.579554 44 H 5.755363 4.870752 7.951385 6.316573 5.500911 45 H 9.244948 9.539873 2.743334 10.612685 10.879394 46 H 7.344918 6.609471 2.665950 8.600227 7.968646 47 H 11.248127 11.171507 4.654609 12.614364 12.548312 48 H 9.768569 8.819912 4.627223 10.996807 10.146683 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034223 8.842611 0.000000 24 C 7.809742 2.537810 9.794823 0.000000 25 C 2.087964 7.656297 5.589231 7.938331 0.000000 26 C 8.860973 3.027165 11.096151 1.402481 9.063304 27 C 7.964138 3.773348 9.752118 1.402074 7.737673 28 C 9.897147 4.409800 12.199402 2.423938 9.886077 29 C 9.100051 4.955235 10.985584 2.424430 8.681676 30 C 10.010081 5.216331 12.154656 2.801099 9.716537 31 C 11.236080 6.621419 13.424524 4.229821 10.792457 32 H 4.930145 4.212457 4.835366 5.685515 6.023397 33 H 3.204903 3.814908 6.126657 4.638927 3.869540 34 H 2.645420 4.587726 5.111641 6.034161 4.133730 35 H 6.388396 4.860803 5.730791 4.884357 6.510189 36 H 6.128446 5.779450 4.318539 6.387750 6.558244 37 H 6.990522 4.636655 5.932658 5.352277 7.578217 38 H 3.678118 5.655569 5.122436 5.609566 3.143104 39 H 4.679339 7.269676 3.373134 7.411563 4.271899 40 H 4.997373 8.505790 2.161842 9.976016 6.280271 41 H 5.756670 9.426397 2.144062 9.831604 5.516559 42 H 1.081221 6.931536 5.128266 8.198108 3.147717 43 H 7.601014 1.080641 9.813832 2.947277 8.460993 44 H 3.133524 8.476922 6.176844 8.503676 1.081383 45 H 9.019589 2.730978 11.340586 2.164019 9.448808 46 H 7.351657 4.035933 8.845515 2.145650 7.018291 47 H 10.754797 5.070999 13.190505 3.407457 10.804013 48 H 9.421858 5.897054 11.138241 3.408125 8.776166 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410781 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451708 2.452243 1.428722 32 H 6.805447 6.136434 8.072409 7.514966 8.387778 33 H 5.721155 4.944125 6.821102 6.181697 7.024283 34 H 7.062270 6.491996 8.281284 7.799299 8.611906 35 H 6.220021 4.672139 7.159048 5.857779 7.008494 36 H 7.680641 6.352853 8.737930 7.591654 8.703944 37 H 6.509297 5.543364 7.605424 6.793245 7.734021 38 H 6.934340 5.261355 7.787780 6.336931 7.532034 39 H 8.798649 7.011775 9.683950 8.086942 9.371948 40 H 11.143494 10.233273 12.379580 11.563759 12.577488 41 H 11.211149 9.483307 12.144327 10.562405 11.853847 42 H 9.180966 8.513897 10.297790 9.705958 10.541578 43 H 2.920386 4.319163 4.255577 5.319330 5.297535 44 H 9.627801 8.152874 10.338850 8.975279 10.043340 45 H 1.085031 3.403478 2.130730 3.873243 3.388034 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872710 1.084750 3.408247 2.158093 48 H 3.873164 2.148191 3.408418 1.084864 2.156996 31 32 33 34 35 31 C 0.000000 32 H 9.787854 0.000000 33 H 8.341285 3.261743 0.000000 34 H 9.973339 2.603376 1.780094 0.000000 35 H 8.249936 3.058834 4.249788 4.735871 0.000000 36 H 9.982320 2.499367 4.712256 4.526215 1.776515 37 H 9.042532 2.476769 4.853557 4.871828 1.774490 38 H 8.699047 4.031752 2.587882 3.459652 3.476233 39 H 10.520372 4.305856 4.524072 4.585745 3.527395 40 H 13.934692 4.492632 6.144181 4.649091 6.449384 41 H 12.998072 5.792896 6.597537 6.122849 5.550085 42 H 11.814004 4.889322 3.590344 2.545345 6.820991 43 H 6.631969 5.145994 4.654059 5.368064 5.917943 44 H 11.022229 6.955344 4.763076 5.185874 7.106261 45 H 4.580464 6.837732 5.915752 7.074754 6.688108 46 H 4.597402 5.567262 4.465363 5.991447 3.810011 47 H 2.673270 8.950972 7.705424 9.117848 8.180175 48 H 2.674341 8.044110 6.678885 8.328809 6.072733 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977416 4.811926 0.000000 39 H 3.143789 4.689565 2.417421 0.000000 40 H 4.950470 6.148079 6.050198 4.949954 0.000000 41 H 4.505075 6.273572 4.772283 2.500857 4.298288 42 H 6.392293 7.163628 4.507819 5.346334 4.632122 43 H 6.816164 5.599036 6.648992 8.330264 9.345324 44 H 7.241571 8.324759 3.667313 4.655996 7.096523 45 H 7.994162 6.725672 7.455454 9.302801 11.180644 46 H 5.518026 4.926261 4.358731 5.995176 9.476957 47 H 9.725433 8.521557 8.815324 10.740910 13.282386 48 H 7.835210 7.203388 6.429860 8.063303 11.906421 41 42 43 44 45 41 H 0.000000 42 H 6.217344 0.000000 43 H 10.471579 7.594979 0.000000 44 H 5.780946 4.164694 9.283718 0.000000 45 H 11.649254 9.216842 2.258572 10.095913 0.000000 46 H 8.464597 7.965389 4.788837 7.408501 4.295499 47 H 13.195299 11.108173 4.705750 11.263828 2.454266 48 H 10.506707 10.117199 6.341157 8.950797 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758238 0.0626004 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7323659609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 87. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3393 3177. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1474 487. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000658 -0.000002384 -0.000001603 2 9 0.000000371 -0.000001787 -0.000000097 3 9 -0.000000011 0.000001012 0.000000271 4 8 -0.000000279 0.000001127 0.000000460 5 7 0.000000098 -0.000000725 0.000002227 6 7 -0.000000187 -0.000000345 -0.000001161 7 7 -0.000000340 0.000000277 0.000003113 8 7 -0.000000119 -0.000000787 0.000003948 9 7 -0.000000560 0.000001783 -0.000000399 10 6 0.000000132 0.000000068 0.000000255 11 6 0.000000216 -0.000000334 -0.000001277 12 6 0.000000029 -0.000000962 0.000000974 13 6 0.000000273 0.000000336 0.000000278 14 6 -0.000000055 0.000000853 -0.000002005 15 6 0.000000260 -0.000000590 -0.000001345 16 6 -0.000000151 -0.000000665 0.000000013 17 6 -0.000000571 0.000001477 0.000000040 18 6 0.000000168 -0.000000903 -0.000000987 19 6 -0.000000248 -0.000000386 -0.000000447 20 6 -0.000000499 0.000001616 0.000000616 21 6 0.000000251 -0.000001556 0.000002985 22 6 0.000000293 -0.000002076 -0.000001396 23 6 0.000000081 0.000000783 0.000000373 24 6 -0.000000013 -0.000000335 -0.000001185 25 6 -0.000000073 0.000000244 0.000003706 26 6 0.000000574 -0.000000856 -0.000001232 27 6 0.000000023 0.000000991 -0.000000974 28 6 0.000000168 -0.000000244 -0.000001573 29 6 0.000000092 0.000001443 -0.000000349 30 6 -0.000000238 0.000000795 -0.000000758 31 6 -0.000000188 0.000001396 -0.000000574 32 1 0.000000241 -0.000001090 -0.000001452 33 1 0.000000151 -0.000001109 0.000001029 34 1 0.000000300 -0.000001865 0.000000832 35 1 -0.000000177 0.000001521 -0.000001830 36 1 -0.000000176 0.000001121 -0.000002082 37 1 0.000000065 0.000000511 -0.000003037 38 1 -0.000000270 0.000001113 0.000001364 39 1 -0.000000363 0.000002185 0.000000565 40 1 0.000000319 -0.000001110 -0.000000223 41 1 -0.000000433 0.000002597 0.000000736 42 1 0.000000264 -0.000002240 0.000002773 43 1 0.000000584 -0.000002785 -0.000001646 44 1 -0.000000420 0.000000929 0.000004617 45 1 0.000000390 -0.000001886 -0.000001482 46 1 -0.000000307 0.000001377 -0.000000562 47 1 0.000000135 -0.000000885 -0.000001320 48 1 -0.000000457 0.000002354 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004617 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000087 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= 1.86D-11 DEPred=-7.36D-12 R=-2.53D+00 Trust test=-2.53D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-7.65111583D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27277 0.72723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 -0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 0.00000 -0.00000 2.92105 R18 2.89771 0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 0.00000 2.63600 R25 2.63845 0.00000 0.00000 -0.00000 0.00000 2.63845 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.181905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709273 2.571367 2 9 0 -3.564332 -1.101372 1.742726 3 9 0 -7.000658 -1.092420 -1.427735 4 8 0 -0.861641 0.273324 -1.259791 5 7 0 -2.120093 2.033937 0.719856 6 7 0 1.546553 -1.026234 0.237136 7 7 0 -1.816552 2.732713 -0.393804 8 7 0 -3.499013 3.732987 0.722350 9 7 0 8.638068 0.955710 -1.671393 10 6 0 -1.551098 -0.214867 -0.139027 11 6 0 -0.886725 -1.567968 0.262915 12 6 0 -1.421551 0.801592 1.018288 13 6 0 -3.028171 -0.455075 -0.473507 14 6 0 -0.802804 -2.519058 -0.932056 15 6 0 0.476093 -1.389258 0.874513 16 6 0 -3.962144 -0.883083 0.470043 17 6 0 -3.505827 -0.255425 -1.770190 18 6 0 2.646858 -0.972233 1.061828 19 6 0 -5.298109 -1.104222 0.181647 20 6 0 -4.838135 -0.464459 -2.111027 21 6 0 -3.125335 2.640828 1.368290 22 6 0 2.399014 -1.310568 2.369018 23 6 0 -5.713733 -0.885737 -1.123064 24 6 0 3.941205 -0.567678 0.495453 25 6 0 -2.673255 3.739745 -0.348567 26 6 0 5.121322 -0.598938 1.252618 27 6 0 4.005403 -0.136979 -0.837284 28 6 0 6.329461 -0.207909 0.701065 29 6 0 5.208885 0.255691 -1.400045 30 6 0 6.380260 0.223342 -0.632137 31 6 0 7.625028 0.627067 -1.205554 32 1 0 -1.531942 -2.012256 1.027371 33 1 0 -0.362453 1.029546 1.164164 34 1 0 -1.834801 0.404891 1.945658 35 1 0 -0.143715 -2.105463 -1.696707 36 1 0 -1.792612 -2.678752 -1.367345 37 1 0 -0.405889 -3.486465 -0.613696 38 1 0 -1.052405 1.228920 -1.322066 39 1 0 -2.797168 0.066023 -2.525145 40 1 0 -5.986651 -1.434898 0.949977 41 1 0 -5.197085 -0.306524 -3.121711 42 1 0 -3.540219 2.262366 2.292237 43 1 0 3.081813 -1.342835 3.205993 44 1 0 -2.693191 4.502175 -1.115178 45 1 0 5.103104 -0.938067 2.283129 46 1 0 3.093000 -0.114365 -1.422585 47 1 0 7.237095 -0.236697 1.294405 48 1 0 5.248619 0.589039 -2.431660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603975 4.267252 6.291343 0.000000 5 N 5.065634 3.600314 6.181114 2.932995 0.000000 6 N 2.560129 5.328564 8.708099 3.119141 4.800204 7 N 5.924181 4.724374 6.524998 2.776758 1.349319 8 N 7.146100 4.941302 6.337896 4.780573 2.188195 9 N 9.347200 12.836915 15.774155 9.533076 11.073331 10 C 3.855037 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663284 2.955943 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905840 14 C 3.915610 4.097601 6.379215 2.812164 5.019345 15 C 1.747907 4.142669 7.828809 3.018106 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249031 3.613811 3.609942 2.744413 3.655375 18 C 2.535926 6.249735 9.964283 4.387584 5.646045 19 C 6.528529 2.333015 2.342845 4.863911 4.498611 20 C 7.393882 4.108485 2.353238 4.132969 4.652272 21 C 5.946992 3.786421 6.064076 4.199548 1.341379 22 C 1.711330 5.999792 10.139859 5.129214 5.858991 23 C 7.487971 3.588757 1.338551 4.990482 4.983483 24 C 3.976784 7.627163 11.121977 5.182229 6.599855 25 C 7.065183 5.348265 6.575776 4.016012 2.087414 26 C 4.701654 8.713968 12.424581 6.547434 7.723597 27 C 4.970653 8.055271 11.063221 4.902548 6.682758 28 C 6.075739 9.988517 13.527979 7.469169 8.741921 29 C 6.288124 9.417429 12.283774 6.072171 7.833904 30 C 6.762370 10.309692 13.468970 7.269221 8.795575 31 C 8.187134 11.699642 14.728091 8.494211 10.032639 32 H 2.769452 2.339242 6.064693 3.302164 4.100264 33 H 3.272998 3.889418 7.435485 2.587782 2.072561 34 H 3.395223 2.302452 6.348842 3.352500 2.058586 35 H 4.378015 4.953638 6.936589 2.522884 5.184639 36 H 4.785771 3.911478 5.444615 3.097262 5.164600 37 H 3.825242 4.606208 7.062937 3.842025 5.932258 38 H 5.199048 4.597063 6.386039 0.976439 2.440790 39 H 6.456634 4.490666 4.496179 2.321715 3.855016 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450071 42 H 5.850910 3.408413 6.088302 4.873189 2.131038 43 H 2.446998 6.809604 11.099116 6.173008 6.681564 44 H 8.000529 6.350295 7.067633 4.610712 3.128576 45 H 4.433102 8.685802 12.660781 7.042579 7.965626 46 H 4.898828 7.437301 10.140934 3.976932 6.031715 47 H 6.776344 10.845252 14.520879 8.507265 9.645872 48 H 7.111679 9.897025 12.404836 6.229625 8.143568 6 7 8 9 10 6 N 0.000000 7 N 5.083134 0.000000 8 N 6.952938 2.253224 0.000000 9 N 7.606587 10.681249 12.678802 0.000000 10 C 3.224168 2.970456 4.485743 10.370029 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572224 2.424718 3.605066 10.414128 1.545752 13 C 4.664690 3.411212 4.380825 11.812128 1.533402 14 C 3.019108 5.375733 7.006758 10.087156 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515477 4.292293 4.646100 12.912485 2.575000 17 C 5.490906 3.698251 4.703215 12.204540 2.546233 18 C 1.376119 5.980596 7.747649 6.861637 4.431534 19 C 6.845331 5.212912 5.189190 14.208945 3.864437 20 C 6.825958 4.722365 5.238304 13.557958 3.841314 21 C 6.045940 2.196891 1.322757 12.266090 3.592384 22 C 2.313537 6.461602 7.933201 7.770890 4.805645 23 C 7.387939 5.367776 5.444552 14.479841 4.329657 24 C 2.451807 6.695904 8.596746 5.392259 5.540075 25 C 6.392526 1.322913 1.352326 11.723769 4.116078 26 C 3.740690 7.870496 9.662139 4.830556 6.826813 27 C 2.826852 6.505918 8.586346 4.832318 5.600743 28 C 4.874535 8.729463 10.589146 3.508879 7.925213 29 C 4.211456 7.516976 9.613721 3.510407 6.892674 30 C 5.067721 8.575633 10.571295 2.591161 7.958745 31 C 6.462400 9.707529 11.709305 1.162439 9.276185 32 H 3.327738 4.961398 6.080314 10.932578 2.142769 33 H 2.954643 2.728085 4.164348 9.436908 2.158644 34 H 4.049781 3.300329 3.916926 11.093577 2.193285 35 H 2.785945 5.282414 7.155233 9.300061 2.825146 36 H 4.056501 5.498392 6.956222 11.049926 2.763662 37 H 3.254026 6.380948 7.966989 10.131377 3.498595 38 H 3.777753 1.925354 4.054118 9.700616 1.932045 39 H 5.262237 3.551825 4.948275 11.501524 2.706502 40 H 7.577883 6.046855 5.739965 15.048887 4.727424 41 H 7.568123 5.301551 5.829056 13.968111 4.711478 42 H 6.396372 3.225999 2.151504 12.873554 4.000541 43 H 3.357286 7.318649 8.674084 7.742362 5.824546 44 H 7.097005 2.102349 2.148838 11.886305 4.950528 45 H 4.104012 8.277816 9.912173 5.632105 7.118163 46 H 2.444929 5.767837 7.928272 5.652853 4.819260 47 H 5.841529 9.676569 11.460788 3.490060 8.904355 48 H 4.841165 7.659299 9.815970 3.492967 7.220706 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394913 3.824098 4.485282 17 C 3.565947 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438502 5.901750 4.274156 2.218382 19 C 4.436437 4.399977 2.450150 4.842505 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603648 6.108205 5.427310 22 C 3.911266 4.569727 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935945 5.559443 7.037312 5.324593 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165644 6.695191 8.331533 6.599617 4.727127 27 C 5.214506 5.811702 7.050154 5.366762 4.117582 28 C 7.356294 7.822909 9.434298 7.673181 5.973909 29 C 6.576292 7.078772 8.319420 6.637669 5.502617 30 C 7.537836 7.995406 9.434192 7.694616 6.303147 31 C 8.912042 9.317538 10.733013 9.000070 7.713593 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115534 35 H 2.163581 4.177923 3.541199 1.090941 2.740125 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620473 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911013 6.383692 5.610264 43 H 4.945876 5.446550 7.187401 5.796310 3.496818 44 H 6.481442 4.456799 5.009818 7.273569 6.979414 45 H 6.352644 6.870032 8.599415 6.907727 4.857675 46 H 4.559833 5.213253 6.203673 4.604395 3.708128 47 H 8.296548 8.725046 10.418680 8.649063 6.871380 48 H 7.039592 7.512556 8.569119 6.966262 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287553 6.816623 4.489372 4.968112 22 C 6.652306 7.287901 1.372822 8.004553 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909681 7.790309 1.469619 9.260198 9.158668 25 C 4.868459 4.321524 7.245382 5.534889 5.046613 26 C 9.121542 9.147845 2.509726 10.486507 10.512991 27 C 8.108488 7.569869 2.479903 9.408991 8.940796 28 C 10.316316 10.141116 3.778347 11.673626 11.519066 29 C 9.428776 8.737531 3.759335 10.712050 10.097857 30 C 10.459651 9.962886 4.270504 11.781722 11.336339 31 C 11.804691 11.180050 5.699206 13.112175 12.543593 32 H 2.737066 3.848249 4.306414 3.965323 4.814159 33 H 4.134940 4.488026 3.615736 5.466169 5.743749 34 H 2.891696 4.127453 4.771048 4.169371 5.121765 35 H 4.557349 3.838208 4.084241 5.576601 4.990204 36 H 3.362632 2.994980 5.340598 4.143311 3.838146 37 H 4.538616 4.624576 4.295114 5.499224 5.569499 38 H 4.017312 2.902305 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410365 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659544 4.779516 7.089179 4.344960 5.339372 43 H 7.570610 8.327176 2.219003 8.912166 9.579553 44 H 5.755360 4.870746 7.951392 6.316568 5.500904 45 H 9.244946 9.539868 2.743335 10.612684 10.879390 46 H 7.344932 6.609481 2.665950 8.600237 7.968652 47 H 11.248127 11.171502 4.654609 12.614364 12.548308 48 H 9.768582 8.819920 4.627223 10.996817 10.146688 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034214 8.842611 0.000000 24 C 7.809760 2.537811 9.794824 0.000000 25 C 2.087964 7.656294 5.589224 7.938346 0.000000 26 C 8.860972 3.027165 11.096150 1.402481 9.063300 27 C 7.964182 3.773349 9.752123 1.402074 7.737719 28 C 9.897154 4.409800 12.199402 2.423938 9.886081 29 C 9.100098 4.955237 10.985588 2.424430 8.681726 30 C 10.010109 5.216333 12.154659 2.801100 9.716565 31 C 11.236112 6.621420 13.424527 4.229821 10.792489 32 H 4.930144 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814906 6.126656 4.638941 3.869540 34 H 2.645420 4.587725 5.111642 6.034172 4.133730 35 H 6.388392 4.860807 5.730786 4.884355 6.510185 36 H 6.128441 5.779452 4.318537 6.387747 6.558243 37 H 6.990520 4.636657 5.932659 5.352267 7.578215 38 H 3.678117 5.655563 5.122436 5.609571 3.143103 39 H 4.679332 7.269672 3.373134 7.411562 4.271893 40 H 4.997365 8.505793 2.161842 9.976021 6.280266 41 H 5.756661 9.426395 2.144062 9.831603 5.516551 42 H 1.081221 6.931539 5.128255 8.198127 3.147717 43 H 7.601014 1.080641 9.813832 2.947278 8.460989 44 H 3.133524 8.476918 6.176837 8.503690 1.081383 45 H 9.019569 2.730977 11.340584 2.164019 9.448783 46 H 7.351718 4.035935 8.845522 2.145650 7.018360 47 H 10.754793 5.070998 13.190503 3.407457 10.804004 48 H 9.421920 5.897056 11.138248 3.408126 8.776236 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410781 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451708 2.452243 1.428722 32 H 6.805449 6.136431 8.072410 7.514963 8.387777 33 H 5.721152 4.944162 6.821105 6.181733 7.024304 34 H 7.062268 6.492024 8.281287 7.799327 8.611923 35 H 6.220029 4.672121 7.159052 5.857762 7.008487 36 H 7.680646 6.352838 8.737932 7.591639 8.703937 37 H 6.509302 5.543333 7.605424 6.793214 7.734004 38 H 6.934333 5.261380 7.787778 6.336956 7.532045 39 H 8.798645 7.011779 9.683946 8.086946 9.371948 40 H 11.143496 10.233281 12.379583 11.563767 12.577493 41 H 11.211146 9.483308 12.144324 10.562406 11.853845 42 H 9.180968 8.513939 10.297799 9.706004 10.541607 43 H 2.920386 4.319166 4.255577 5.319333 5.297537 44 H 9.627795 8.152922 10.338853 8.975332 10.043369 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341307 3.261744 0.000000 34 H 9.973358 2.603377 1.780094 0.000000 35 H 8.249928 3.058834 4.249790 4.735872 0.000000 36 H 9.982312 2.499366 4.712257 4.526215 1.776515 37 H 9.042514 2.476770 4.853558 4.871830 1.774490 38 H 8.699060 4.031752 2.587880 3.459652 3.476231 39 H 10.520373 4.305858 4.524070 4.585746 3.527390 40 H 13.934698 4.492635 6.144181 4.649093 6.449380 41 H 12.998070 5.792898 6.597535 6.122850 5.550078 42 H 11.814037 4.889320 3.590347 2.545345 6.820986 43 H 6.631972 5.145994 4.654055 5.368062 5.917947 44 H 11.022263 6.955345 4.763076 5.185874 7.106257 45 H 4.580464 6.837736 5.915733 7.074740 6.688125 46 H 4.597401 5.567258 4.465418 5.991487 3.809978 47 H 2.673270 8.950974 7.705419 9.117844 8.180183 48 H 2.674341 8.044106 6.678932 8.328846 6.072706 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143792 4.689565 2.417421 0.000000 40 H 4.950466 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392286 7.163625 4.507817 5.346327 4.632111 43 H 6.816166 5.599039 6.648985 8.330261 9.345327 44 H 7.241571 8.324758 3.667312 4.655991 7.096518 45 H 7.994176 6.725692 7.455438 9.302794 11.180644 46 H 5.518001 4.926214 4.358773 5.995186 9.476968 47 H 9.725439 8.521564 8.815315 10.740905 13.282386 48 H 7.835188 7.203346 6.429896 8.063311 11.906431 41 42 43 44 45 41 H 0.000000 42 H 6.217333 0.000000 43 H 10.471577 7.594981 0.000000 44 H 5.780938 4.164694 9.283714 0.000000 45 H 11.649250 9.216826 2.258568 10.095887 0.000000 46 H 8.464600 7.965447 4.788841 7.408572 4.295500 47 H 13.195294 11.108172 4.705749 11.263818 2.454265 48 H 10.506710 10.117258 6.341160 8.950872 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321452157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2476. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2336 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2476. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000542 -0.000002313 -0.000001593 2 9 0.000000341 -0.000001747 -0.000000323 3 9 -0.000000148 0.000000991 0.000000255 4 8 -0.000000223 0.000001111 0.000000465 5 7 0.000000097 -0.000000757 0.000002216 6 7 0.000000023 -0.000000187 -0.000001125 7 7 -0.000000230 0.000000246 0.000002888 8 7 -0.000000035 -0.000000796 0.000003987 9 7 -0.000000322 0.000001862 -0.000000481 10 6 0.000000016 0.000000059 0.000000142 11 6 0.000000135 -0.000000305 -0.000001187 12 6 0.000000105 -0.000000983 0.000001038 13 6 -0.000000002 0.000000292 0.000000202 14 6 -0.000000055 0.000000796 -0.000002055 15 6 0.000000186 -0.000000776 -0.000001285 16 6 0.000000080 -0.000000634 0.000000013 17 6 -0.000000350 0.000001446 0.000000334 18 6 0.000000229 -0.000000872 -0.000001142 19 6 0.000000018 -0.000000397 -0.000000122 20 6 -0.000000352 0.000001680 0.000000488 21 6 0.000000105 -0.000001391 0.000003001 22 6 0.000000412 -0.000002082 -0.000001499 23 6 -0.000000117 0.000000766 0.000000234 24 6 0.000000078 -0.000000308 -0.000001108 25 6 -0.000000195 0.000000186 0.000003929 26 6 0.000000315 -0.000000922 -0.000001299 27 6 -0.000000080 0.000000933 -0.000000768 28 6 0.000000148 -0.000000345 -0.000001284 29 6 -0.000000137 0.000001470 -0.000000489 30 6 -0.000000094 0.000000828 -0.000000782 31 6 -0.000000364 0.000001345 -0.000000541 32 1 0.000000244 -0.000001023 -0.000001485 33 1 0.000000153 -0.000001096 0.000001061 34 1 0.000000299 -0.000001863 0.000000773 35 1 -0.000000184 0.000001521 -0.000001813 36 1 -0.000000131 0.000001142 -0.000002059 37 1 0.000000047 0.000000520 -0.000003015 38 1 -0.000000270 0.000001130 0.000001366 39 1 -0.000000411 0.000002158 0.000000595 40 1 0.000000231 -0.000001124 -0.000000231 41 1 -0.000000492 0.000002592 0.000000682 42 1 0.000000275 -0.000002255 0.000002747 43 1 0.000000578 -0.000002795 -0.000001652 44 1 -0.000000378 0.000000875 0.000004614 45 1 0.000000412 -0.000001881 -0.000001589 46 1 -0.000000253 0.000001401 -0.000000541 47 1 0.000000191 -0.000000892 -0.000001339 48 1 -0.000000436 0.000002396 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004614 RMS 0.000001253 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 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= 3.41D-11 DEPred=-2.18D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.98732930D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 -0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63845 0.00000 0.00000 0.00000 0.00000 2.63845 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 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2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A41 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 -0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 -0.00000 0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20658 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 -0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 -0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 -0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 -0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12280 0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 -0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A78 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 -0.00000 0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 0.00000 -0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00000 0.00000 3.13333 D5 -2.80375 -0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10329 0.00000 0.00000 0.00000 0.00000 3.10329 D9 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98961 0.00000 0.00000 0.00000 0.00000 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3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D30 -0.91555 -0.00000 0.00000 0.00000 0.00000 -0.91555 D31 1.25025 0.00000 0.00000 0.00000 0.00000 1.25025 D32 -2.98393 0.00000 0.00000 0.00000 0.00000 -2.98393 D33 -2.98615 -0.00000 0.00000 0.00000 0.00000 -2.98615 D34 -0.82035 0.00000 0.00000 0.00000 0.00000 -0.82034 D35 1.22866 0.00000 0.00000 0.00000 0.00000 1.22866 D36 1.18097 -0.00000 0.00000 0.00000 0.00000 1.18097 D37 -2.93641 0.00000 0.00000 0.00000 0.00000 -2.93641 D38 -0.88741 0.00000 0.00000 0.00000 0.00000 -0.88741 D39 1.16969 -0.00000 0.00000 -0.00000 -0.00000 1.16969 D40 -0.91474 -0.00000 0.00000 -0.00000 -0.00000 -0.91474 D41 -3.01566 -0.00000 0.00000 -0.00000 -0.00000 -3.01566 D42 -3.06226 -0.00000 0.00000 -0.00000 -0.00000 -3.06226 D43 1.13650 0.00000 0.00000 -0.00000 -0.00000 1.13650 D44 -0.96442 0.00000 0.00000 0.00000 0.00000 -0.96442 D45 -0.95674 -0.00000 0.00000 -0.00000 -0.00000 -0.95674 D46 -3.04116 0.00000 0.00000 -0.00000 -0.00000 -3.04116 D47 1.14110 0.00000 0.00000 -0.00000 -0.00000 1.14110 D48 -3.09023 0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 0.00000 0.00000 0.00000 0.00000 0.05674 D50 1.13269 0.00000 0.00000 -0.00000 -0.00000 1.13269 D51 -2.00353 0.00000 0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 -0.00000 0.00000 0.00000 0.00000 -0.97995 D53 2.16703 -0.00000 0.00000 0.00000 0.00000 2.16703 D54 1.12570 0.00000 0.00000 0.00000 0.00000 1.12570 D55 -0.97618 0.00000 0.00000 0.00000 0.00000 -0.97618 D56 -3.06617 -0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.06771 -0.00000 0.00000 0.00000 0.00000 -1.06771 D58 3.11360 -0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02361 -0.00000 0.00000 0.00000 0.00000 1.02361 D60 -3.11752 -0.00000 0.00000 0.00000 0.00000 -3.11752 D61 1.06379 -0.00000 0.00000 0.00000 0.00000 1.06379 D62 -1.02620 -0.00000 0.00000 0.00000 0.00000 -1.02620 D63 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 D64 -1.24111 0.00000 0.00000 0.00000 0.00000 -1.24111 D65 -2.17870 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D86 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D87 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D88 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D89 -3.04733 -0.00000 0.00000 -0.00000 -0.00000 -3.04733 D90 0.09485 0.00000 0.00000 -0.00000 -0.00000 0.09484 D91 0.09876 -0.00000 0.00000 -0.00000 -0.00000 0.09876 D92 -3.04225 0.00000 0.00000 -0.00000 -0.00000 -3.04226 D93 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D102 0.01225 0.00000 0.00000 -0.00000 -0.00000 0.01225 D103 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12992 -0.00000 0.00000 -0.00000 -0.00000 -3.12992 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D109 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.153421D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709279 2.571366 2 9 0 -3.564332 -1.101371 1.742727 3 9 0 -7.000659 -1.092417 -1.427732 4 8 0 -0.861641 0.273322 -1.259792 5 7 0 -2.120090 2.033937 0.719854 6 7 0 1.546552 -1.026235 0.237136 7 7 0 -1.816550 2.732712 -0.393806 8 7 0 -3.499009 3.732988 0.722347 9 7 0 8.638066 0.955717 -1.671391 10 6 0 -1.551098 -0.214868 -0.139027 11 6 0 -0.886725 -1.567969 0.262914 12 6 0 -1.421549 0.801592 1.018287 13 6 0 -3.028171 -0.455076 -0.473507 14 6 0 -0.802806 -2.519060 -0.932056 15 6 0 0.476092 -1.389260 0.874513 16 6 0 -3.962144 -0.883082 0.470044 17 6 0 -3.505828 -0.255426 -1.770190 18 6 0 2.646857 -0.972235 1.061828 19 6 0 -5.298109 -1.104220 0.181649 20 6 0 -4.838136 -0.464459 -2.111026 21 6 0 -3.125332 2.640829 1.368289 22 6 0 2.399013 -1.310572 2.369017 23 6 0 -5.713734 -0.885735 -1.123062 24 6 0 3.941204 -0.567678 0.495454 25 6 0 -2.673252 3.739744 -0.348570 26 6 0 5.121322 -0.598938 1.252619 27 6 0 4.005401 -0.136977 -0.837283 28 6 0 6.329460 -0.207907 0.701065 29 6 0 5.208883 0.255694 -1.400043 30 6 0 6.380258 0.223345 -0.632135 31 6 0 7.625025 0.627072 -1.205552 32 1 0 -1.531943 -2.012257 1.027371 33 1 0 -0.362451 1.029544 1.164162 34 1 0 -1.834799 0.404891 1.945657 35 1 0 -0.143715 -2.105466 -1.696708 36 1 0 -1.792614 -2.678754 -1.367345 37 1 0 -0.405891 -3.486467 -0.613696 38 1 0 -1.052405 1.228918 -1.322068 39 1 0 -2.797169 0.066022 -2.525145 40 1 0 -5.986651 -1.434895 0.949979 41 1 0 -5.197087 -0.306524 -3.121709 42 1 0 -3.540215 2.262368 2.292236 43 1 0 3.081813 -1.342841 3.205992 44 1 0 -2.693188 4.502173 -1.115181 45 1 0 5.103103 -0.938068 2.283129 46 1 0 3.092998 -0.114364 -1.422584 47 1 0 7.237094 -0.236695 1.294405 48 1 0 5.248618 0.589043 -2.431658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603977 4.267252 6.291342 0.000000 5 N 5.065637 3.600314 6.181114 2.932995 0.000000 6 N 2.560129 5.328563 8.708099 3.119140 4.800201 7 N 5.924184 4.724374 6.524998 2.776758 1.349319 8 N 7.146102 4.941302 6.337897 4.780573 2.188195 9 N 9.347200 12.836912 15.774154 9.533074 11.073325 10 C 3.855038 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663286 2.955943 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905840 14 C 3.915609 4.097601 6.379215 2.812164 5.019345 15 C 1.747907 4.142669 7.828809 3.018107 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249031 3.613811 3.609942 2.744413 3.655375 18 C 2.535926 6.249734 9.964282 4.387584 5.646043 19 C 6.528529 2.333015 2.342845 4.863911 4.498611 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946995 3.786421 6.064077 4.199547 1.341379 22 C 1.711330 5.999791 10.139859 5.129215 5.858991 23 C 7.487971 3.588757 1.338551 4.990482 4.983483 24 C 3.976784 7.627161 11.121976 5.182228 6.599852 25 C 7.065186 5.348266 6.575776 4.016011 2.087414 26 C 4.701654 8.713967 12.424581 6.547434 7.723594 27 C 4.970653 8.055270 11.063221 4.902546 6.682753 28 C 6.075739 9.988516 13.527978 7.469168 8.741917 29 C 6.288124 9.417427 12.283773 6.072169 7.833898 30 C 6.762370 10.309690 13.468970 7.269220 8.795569 31 C 8.187134 11.699640 14.728090 8.494209 10.032633 32 H 2.769452 2.339242 6.064692 3.302164 4.100264 33 H 3.273001 3.889418 7.435485 2.587782 2.072561 34 H 3.395225 2.302452 6.348842 3.352500 2.058586 35 H 4.378014 4.953639 6.936591 2.522884 5.184639 36 H 4.785770 3.911480 5.444616 3.097261 5.164600 37 H 3.825240 4.606209 7.062937 3.842025 5.932258 38 H 5.199051 4.597063 6.386039 0.976439 2.440789 39 H 6.456635 4.490666 4.496179 2.321715 3.855015 40 H 6.931660 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450071 42 H 5.850912 3.408414 6.088302 4.873189 2.131038 43 H 2.446998 6.809603 11.099115 6.173009 6.681565 44 H 8.000532 6.350295 7.067633 4.610712 3.128576 45 H 4.433103 8.685801 12.660781 7.042580 7.965624 46 H 4.898828 7.437299 10.140934 3.976930 6.031710 47 H 6.776344 10.845251 14.520878 8.507265 9.645868 48 H 7.111679 9.897023 12.404836 6.229623 8.143562 6 7 8 9 10 6 N 0.000000 7 N 5.083131 0.000000 8 N 6.952936 2.253224 0.000000 9 N 7.606587 10.681241 12.678793 0.000000 10 C 3.224167 2.970455 4.485743 10.370027 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572222 2.424718 3.605066 10.414123 1.545752 13 C 4.664690 3.411212 4.380826 11.812127 1.533402 14 C 3.019109 5.375732 7.006758 10.087157 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515476 4.292293 4.646101 12.912483 2.575000 17 C 5.490906 3.698251 4.703215 12.204539 2.546233 18 C 1.376119 5.980595 7.747648 6.861637 4.431533 19 C 6.845331 5.212912 5.189190 14.208943 3.864437 20 C 6.825958 4.722365 5.238304 13.557957 3.841314 21 C 6.045938 2.196891 1.322757 12.266082 3.592384 22 C 2.313537 6.461603 7.933202 7.770890 4.805646 23 C 7.387938 5.367776 5.444552 14.479840 4.329657 24 C 2.451807 6.695901 8.596742 5.392259 5.540074 25 C 6.392523 1.322913 1.352326 11.723761 4.116078 26 C 3.740690 7.870493 9.662135 4.830556 6.826812 27 C 2.826852 6.505913 8.586341 4.832318 5.600742 28 C 4.874535 8.729459 10.589140 3.508879 7.925212 29 C 4.211456 7.516970 9.613714 3.510407 6.892672 30 C 5.067721 8.575627 10.571288 2.591161 7.958743 31 C 6.462399 9.707523 11.709297 1.162439 9.276183 32 H 3.327738 4.961398 6.080314 10.932578 2.142769 33 H 2.954640 2.728085 4.164348 9.436902 2.158644 34 H 4.049778 3.300329 3.916926 11.093572 2.193285 35 H 2.785946 5.282413 7.155233 9.300062 2.825146 36 H 4.056502 5.498392 6.956222 11.049927 2.763662 37 H 3.254027 6.380948 7.966989 10.131380 3.498595 38 H 3.777752 1.925353 4.054118 9.700612 1.932045 39 H 5.262237 3.551824 4.948275 11.501523 2.706502 40 H 7.577883 6.046855 5.739965 15.048885 4.727424 41 H 7.568124 5.301551 5.829057 13.968111 4.711478 42 H 6.396370 3.225999 2.151504 12.873547 4.000541 43 H 3.357286 7.318650 8.674085 7.742362 5.824547 44 H 7.097003 2.102349 2.148838 11.886296 4.950528 45 H 4.104012 8.277814 9.912171 5.632105 7.118163 46 H 2.444928 5.767832 7.928266 5.652853 4.819258 47 H 5.841529 9.676565 11.460783 3.490059 8.904354 48 H 4.841164 7.659292 9.815962 3.492966 7.220703 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824099 4.485282 17 C 3.565947 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438501 5.901750 4.274157 2.218382 19 C 4.436437 4.399977 2.450150 4.842506 5.822603 20 C 4.739934 4.802973 2.440806 4.679236 6.165202 21 C 4.893587 2.531437 3.603648 6.108205 5.427310 22 C 3.911266 4.569727 6.185964 4.754910 2.436670 23 C 5.068174 5.084810 2.796362 5.178943 6.523633 24 C 4.935946 5.559440 7.037311 5.324594 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141741 26 C 6.165644 6.695189 8.331532 6.599618 4.727127 27 C 5.214506 5.811699 7.050153 5.366764 4.117582 28 C 7.356295 7.822906 9.434297 7.673182 5.973909 29 C 6.576292 7.078768 8.319418 6.637670 5.502617 30 C 7.537836 7.995402 9.434191 7.694618 6.303147 31 C 8.912042 9.317533 10.733011 9.000071 7.713593 32 H 1.094573 2.816028 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576367 34 H 2.760914 1.090029 2.831260 4.230335 3.115534 35 H 2.163581 4.177922 3.541199 1.090941 2.740125 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010653 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776472 3.743812 39 H 3.754064 3.871602 2.129349 3.632914 4.938599 40 H 5.147719 5.083965 3.426217 5.620474 6.463345 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082386 2.871509 3.911013 6.383692 5.610264 43 H 4.945876 5.446551 7.187402 5.796309 3.496818 44 H 6.481442 4.456799 5.009818 7.273568 6.979413 45 H 6.352644 6.870031 8.599415 6.907729 4.857675 46 H 4.559833 5.213249 6.203672 4.604397 3.708128 47 H 8.296548 8.725043 10.418679 8.649064 6.871380 48 H 7.039592 7.512551 8.569117 6.966264 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810997 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731628 4.287554 6.816621 4.489373 4.968113 22 C 6.652306 7.287902 1.372822 8.004552 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909680 7.790310 1.469619 9.260198 9.158668 25 C 4.868459 4.321524 7.245380 5.534889 5.046613 26 C 9.121541 9.147845 2.509726 10.486507 10.512992 27 C 8.108487 7.569868 2.479903 9.408990 8.940795 28 C 10.316315 10.141116 3.778347 11.673625 11.519066 29 C 9.428774 8.737530 3.759335 10.712049 10.097857 30 C 10.459650 9.962885 4.270504 11.781721 11.336338 31 C 11.804689 11.180049 5.699206 13.112174 12.543593 32 H 2.737065 3.848249 4.306414 3.965323 4.814159 33 H 4.134940 4.488026 3.615734 5.466169 5.743749 34 H 2.891696 4.127453 4.771046 4.169371 5.121765 35 H 4.557350 3.838209 4.084241 5.576602 4.990205 36 H 3.362633 2.994980 5.340598 4.143313 3.838147 37 H 4.538617 4.624576 4.295115 5.499224 5.569499 38 H 4.017312 2.902305 4.920628 5.072544 4.221581 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646620 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659544 4.779516 7.089177 4.344961 5.339373 43 H 7.570610 8.327177 2.219003 8.912165 9.579553 44 H 5.755360 4.870746 7.951390 6.316568 5.500904 45 H 9.244945 9.539868 2.743335 10.612683 10.879391 46 H 7.344931 6.609481 2.665950 8.600236 7.968652 47 H 11.248126 11.171502 4.654609 12.614363 12.548308 48 H 9.768580 8.819919 4.627223 10.996816 10.146688 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034214 8.842611 0.000000 24 C 7.809756 2.537811 9.794824 0.000000 25 C 2.087964 7.656295 5.589224 7.938343 0.000000 26 C 8.860968 3.027166 11.096150 1.402481 9.063296 27 C 7.964177 3.773350 9.752123 1.402074 7.737714 28 C 9.897149 4.409801 12.199402 2.423938 9.886076 29 C 9.100092 4.955237 10.985588 2.424430 8.681719 30 C 10.010103 5.216333 12.154658 2.801100 9.716559 31 C 11.236105 6.621420 13.424525 4.229821 10.792481 32 H 4.930144 4.212457 4.835368 5.685515 6.023397 33 H 3.204905 3.814906 6.126656 4.638937 3.869540 34 H 2.645420 4.587725 5.111642 6.034169 4.133731 35 H 6.388392 4.860807 5.730787 4.884355 6.510185 36 H 6.128441 5.779452 4.318538 6.387748 6.558242 37 H 6.990520 4.636657 5.932659 5.352269 7.578215 38 H 3.678116 5.655564 5.122436 5.609569 3.143102 39 H 4.679332 7.269673 3.373134 7.411563 4.271893 40 H 4.997366 8.505792 2.161842 9.976020 6.280266 41 H 5.756661 9.426395 2.144062 9.831603 5.516551 42 H 1.081221 6.931539 5.128255 8.198123 3.147717 43 H 7.601015 1.080641 9.813832 2.947278 8.460990 44 H 3.133524 8.476920 6.176838 8.503687 1.081383 45 H 9.019566 2.730978 11.340584 2.164020 9.448781 46 H 7.351713 4.035935 8.845522 2.145650 7.018354 47 H 10.754788 5.070999 13.190502 3.407457 10.803999 48 H 9.421913 5.897056 11.138247 3.408125 8.776228 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805449 6.136431 8.072410 7.514963 8.387777 33 H 5.721149 4.944157 6.821101 6.181728 7.024299 34 H 7.062266 6.492020 8.281284 7.799323 8.611919 35 H 6.220029 4.672122 7.159053 5.857763 7.008488 36 H 7.680648 6.352840 8.737933 7.591640 8.703938 37 H 6.509304 5.543336 7.605426 6.793217 7.734007 38 H 6.934332 5.261377 7.787776 6.336953 7.532042 39 H 8.798646 7.011779 9.683946 8.086946 9.371948 40 H 11.143495 10.233280 12.379582 11.563766 12.577492 41 H 11.211146 9.483308 12.144324 10.562406 11.853846 42 H 9.180964 8.513934 10.297794 9.705998 10.541601 43 H 2.920386 4.319166 4.255578 5.319333 5.297537 44 H 9.627791 8.152916 10.338848 8.975325 10.043362 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341302 3.261744 0.000000 34 H 9.973353 2.603378 1.780094 0.000000 35 H 8.249929 3.058834 4.249789 4.735871 0.000000 36 H 9.982313 2.499366 4.712257 4.526216 1.776515 37 H 9.042517 2.476770 4.853558 4.871831 1.774490 38 H 8.699057 4.031753 2.587880 3.459652 3.476231 39 H 10.520372 4.305857 4.524070 4.585746 3.527390 40 H 13.934696 4.492634 6.144181 4.649093 6.449381 41 H 12.998070 5.792898 6.597535 6.122850 5.550079 42 H 11.814030 4.889321 3.590347 2.545345 6.820987 43 H 6.631972 5.145994 4.654057 5.368062 5.917947 44 H 11.022255 6.955345 4.763076 5.185874 7.106256 45 H 4.580463 6.837737 5.915731 7.074738 6.688126 46 H 4.597401 5.567258 4.465413 5.991483 3.809980 47 H 2.673269 8.950974 7.705415 9.117841 8.180184 48 H 2.674341 8.044106 6.678926 8.328841 6.072708 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811925 0.000000 39 H 3.143791 4.689565 2.417421 0.000000 40 H 4.950468 6.148082 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772283 2.500857 4.298288 42 H 6.392287 7.163626 4.507817 5.346328 4.632112 43 H 6.816166 5.599039 6.648987 8.330262 9.345326 44 H 7.241570 8.324757 3.667312 4.655991 7.096519 45 H 7.994177 6.725694 7.455437 9.302795 11.180643 46 H 5.518002 4.926216 4.358770 5.995186 9.476967 47 H 9.725440 8.521567 8.815313 10.740905 13.282385 48 H 7.835189 7.203349 6.429892 8.063310 11.906430 41 42 43 44 45 41 H 0.000000 42 H 6.217334 0.000000 43 H 10.471578 7.594982 0.000000 44 H 5.780938 4.164694 9.283716 0.000000 45 H 11.649250 9.216823 2.258569 10.095885 0.000000 46 H 8.464601 7.965442 4.788841 7.408567 4.295500 47 H 13.195295 11.108167 4.705750 11.263813 2.454265 48 H 10.506710 10.117251 6.341161 8.950864 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322244074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3391 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 1 cycles NFock= 1 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 0.000000511 -0.000002258 -0.000001536 2 9 0.000000363 -0.000001781 -0.000000206 3 9 -0.000000102 0.000000971 0.000000241 4 8 -0.000000200 0.000001088 0.000000487 5 7 -0.000000017 -0.000000699 0.000002287 6 7 -0.000000001 -0.000000311 -0.000001163 7 7 -0.000000126 0.000000308 0.000002949 8 7 -0.000000132 -0.000000879 0.000004103 9 7 -0.000000320 0.000001747 -0.000000484 10 6 0.000000032 0.000000063 0.000000156 11 6 0.000000137 -0.000000342 -0.000001234 12 6 0.000000121 -0.000000977 0.000001043 13 6 0.000000053 0.000000306 0.000000227 14 6 -0.000000043 0.000000818 -0.000002070 15 6 0.000000276 -0.000000709 -0.000001296 16 6 -0.000000023 -0.000000613 -0.000000145 17 6 -0.000000388 0.000001474 0.000000311 18 6 0.000000151 -0.000000880 -0.000001207 19 6 -0.000000001 -0.000000429 -0.000000184 20 6 -0.000000384 0.000001675 0.000000530 21 6 0.000000134 -0.000001486 0.000002950 22 6 0.000000386 -0.000002040 -0.000001438 23 6 -0.000000109 0.000000761 0.000000287 24 6 0.000000055 -0.000000289 -0.000001115 25 6 -0.000000153 0.000000200 0.000003837 26 6 0.000000399 -0.000000897 -0.000001219 27 6 -0.000000074 0.000000974 -0.000000880 28 6 0.000000180 -0.000000296 -0.000001423 29 6 -0.000000010 0.000001436 -0.000000424 30 6 -0.000000059 0.000000837 -0.000000821 31 6 -0.000000491 0.000001380 -0.000000488 32 1 0.000000244 -0.000001029 -0.000001476 33 1 0.000000145 -0.000001092 0.000001073 34 1 0.000000306 -0.000001860 0.000000746 35 1 -0.000000202 0.000001515 -0.000001799 36 1 -0.000000125 0.000001139 -0.000002052 37 1 0.000000052 0.000000522 -0.000003017 38 1 -0.000000285 0.000001147 0.000001365 39 1 -0.000000398 0.000002177 0.000000607 40 1 0.000000252 -0.000001137 -0.000000235 41 1 -0.000000481 0.000002602 0.000000672 42 1 0.000000288 -0.000002237 0.000002679 43 1 0.000000603 -0.000002781 -0.000001629 44 1 -0.000000385 0.000000908 0.000004604 45 1 0.000000384 -0.000001873 -0.000001565 46 1 -0.000000262 0.000001390 -0.000000521 47 1 0.000000164 -0.000000904 -0.000001313 48 1 -0.000000464 0.000002363 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004604 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000086 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 Trust test= 0.00D+00 RLast= 6.65D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.92977034D-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: 0.01504 0.98496 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 -0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63845 0.00000 -0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06551 0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 -0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 -0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 -0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 -0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 -0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 0.00000 -0.00000 1.79091 A9 1.87364 0.00000 -0.00000 0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 0.00000 -0.00000 0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 0.00000 0.00000 -0.00000 0.00000 1.90242 A20 1.87368 0.00000 -0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 -0.00000 0.00000 1.89467 A25 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94538 A26 1.90676 0.00000 -0.00000 0.00000 -0.00000 1.90676 A27 2.14776 0.00000 -0.00000 0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 0.00000 -0.00000 0.00000 1.92303 A31 1.93081 0.00000 -0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 -0.00000 0.00000 0.00000 1.92059 A33 1.90007 0.00000 0.00000 -0.00000 0.00000 1.90007 A34 1.89684 -0.00000 -0.00000 0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 -0.00000 0.00000 -0.00000 1.89180 A36 1.98246 0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 -0.00000 0.00000 -0.00000 2.19054 A39 2.08240 0.00000 -0.00000 0.00000 0.00000 2.08240 A40 2.04260 -0.00000 -0.00000 0.00000 -0.00000 2.04260 A41 2.15818 -0.00000 0.00000 -0.00000 0.00000 2.15818 A42 2.13382 -0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 -0.00000 0.00000 -0.00000 0.00000 2.05497 A44 2.09437 0.00000 -0.00000 0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20658 0.00000 -0.00000 0.00000 0.00000 2.20658 A48 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 0.00000 -0.00000 0.00000 0.00000 2.06712 A52 2.12195 -0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 0.00000 -0.00000 0.00000 0.00000 2.09411 A54 1.92752 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=-3.827782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709275 2.571366 2 9 0 -3.564332 -1.101372 1.742727 3 9 0 -7.000658 -1.092419 -1.427735 4 8 0 -0.861641 0.273324 -1.259791 5 7 0 -2.120092 2.033937 0.719856 6 7 0 1.546553 -1.026234 0.237136 7 7 0 -1.816552 2.732713 -0.393804 8 7 0 -3.499012 3.732987 0.722349 9 7 0 8.638067 0.955711 -1.671393 10 6 0 -1.551098 -0.214867 -0.139027 11 6 0 -0.886725 -1.567968 0.262914 12 6 0 -1.421550 0.801592 1.018288 13 6 0 -3.028171 -0.455075 -0.473507 14 6 0 -0.802805 -2.519058 -0.932057 15 6 0 0.476093 -1.389259 0.874513 16 6 0 -3.962144 -0.883083 0.470043 17 6 0 -3.505827 -0.255425 -1.770190 18 6 0 2.646858 -0.972234 1.061828 19 6 0 -5.298109 -1.104221 0.181647 20 6 0 -4.838135 -0.464459 -2.111027 21 6 0 -3.125335 2.640828 1.368290 22 6 0 2.399014 -1.310569 2.369018 23 6 0 -5.713733 -0.885736 -1.123063 24 6 0 3.941205 -0.567678 0.495454 25 6 0 -2.673255 3.739744 -0.348568 26 6 0 5.121322 -0.598936 1.252619 27 6 0 4.005403 -0.136980 -0.837284 28 6 0 6.329460 -0.207907 0.701065 29 6 0 5.208885 0.255690 -1.400045 30 6 0 6.380259 0.223342 -0.632136 31 6 0 7.625027 0.627068 -1.205553 32 1 0 -1.531942 -2.012256 1.027371 33 1 0 -0.362453 1.029546 1.164164 34 1 0 -1.834801 0.404891 1.945658 35 1 0 -0.143715 -2.105463 -1.696708 36 1 0 -1.792613 -2.678752 -1.367345 37 1 0 -0.405890 -3.486465 -0.613697 38 1 0 -1.052405 1.228920 -1.322066 39 1 0 -2.797168 0.066024 -2.525145 40 1 0 -5.986651 -1.434897 0.949977 41 1 0 -5.197085 -0.306524 -3.121710 42 1 0 -3.540219 2.262366 2.292237 43 1 0 3.081813 -1.342838 3.205993 44 1 0 -2.693191 4.502174 -1.115179 45 1 0 5.103103 -0.938064 2.283130 46 1 0 3.093000 -0.114367 -1.422585 47 1 0 7.237095 -0.236694 1.294405 48 1 0 5.248619 0.589037 -2.431661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603976 4.267252 6.291342 0.000000 5 N 5.065635 3.600314 6.181114 2.932995 0.000000 6 N 2.560129 5.328564 8.708099 3.119141 4.800203 7 N 5.924182 4.724374 6.524998 2.776758 1.349319 8 N 7.146101 4.941302 6.337896 4.780573 2.188195 9 N 9.347200 12.836914 15.774154 9.533075 11.073330 10 C 3.855037 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663285 2.955943 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905839 14 C 3.915610 4.097601 6.379215 2.812164 5.019345 15 C 1.747907 4.142669 7.828809 3.018106 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249031 3.613811 3.609942 2.744413 3.655375 18 C 2.535926 6.249735 9.964283 4.387584 5.646045 19 C 6.528529 2.333015 2.342845 4.863911 4.498611 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946993 3.786421 6.064076 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129214 5.858991 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627162 11.121977 5.182228 6.599854 25 C 7.065184 5.348265 6.575775 4.016011 2.087414 26 C 4.701654 8.713968 12.424581 6.547433 7.723596 27 C 4.970653 8.055271 11.063221 4.902548 6.682758 28 C 6.075739 9.988517 13.527978 7.469168 8.741919 29 C 6.288124 9.417429 12.283773 6.072171 7.833903 30 C 6.762370 10.309692 13.468970 7.269220 8.795573 31 C 8.187134 11.699642 14.728090 8.494210 10.032638 32 H 2.769452 2.339242 6.064692 3.302164 4.100264 33 H 3.272999 3.889419 7.435485 2.587782 2.072561 34 H 3.395224 2.302453 6.348842 3.352500 2.058586 35 H 4.378015 4.953638 6.936589 2.522884 5.184639 36 H 4.785771 3.911479 5.444615 3.097262 5.164600 37 H 3.825242 4.606209 7.062937 3.842025 5.932258 38 H 5.199049 4.597063 6.386039 0.976439 2.440789 39 H 6.456634 4.490666 4.496179 2.321715 3.855015 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450071 42 H 5.850911 3.408413 6.088301 4.873189 2.131038 43 H 2.446998 6.809604 11.099115 6.173008 6.681565 44 H 8.000530 6.350295 7.067633 4.610712 3.128576 45 H 4.433103 8.685801 12.660781 7.042579 7.965624 46 H 4.898828 7.437301 10.140934 3.976932 6.031715 47 H 6.776344 10.845252 14.520878 8.507265 9.645871 48 H 7.111679 9.897025 12.404836 6.229625 8.143568 6 7 8 9 10 6 N 0.000000 7 N 5.083133 0.000000 8 N 6.952938 2.253224 0.000000 9 N 7.606587 10.681247 12.678800 0.000000 10 C 3.224167 2.970455 4.485743 10.370028 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572224 2.424718 3.605066 10.414127 1.545752 13 C 4.664690 3.411212 4.380825 11.812128 1.533402 14 C 3.019109 5.375732 7.006758 10.087155 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515477 4.292293 4.646100 12.912484 2.575000 17 C 5.490906 3.698250 4.703214 12.204539 2.546233 18 C 1.376119 5.980596 7.747649 6.861637 4.431534 19 C 6.845331 5.212912 5.189190 14.208944 3.864437 20 C 6.825958 4.722365 5.238303 13.557957 3.841314 21 C 6.045940 2.196891 1.322757 12.266088 3.592384 22 C 2.313537 6.461603 7.933202 7.770890 4.805646 23 C 7.387938 5.367776 5.444551 14.479840 4.329657 24 C 2.451807 6.695903 8.596745 5.392259 5.540075 25 C 6.392525 1.322913 1.352326 11.723767 4.116078 26 C 3.740690 7.870495 9.662138 4.830556 6.826813 27 C 2.826852 6.505918 8.586346 4.832318 5.600743 28 C 4.874535 8.729462 10.589144 3.508879 7.925213 29 C 4.211456 7.516976 9.613720 3.510407 6.892674 30 C 5.067721 8.575632 10.571293 2.591161 7.958744 31 C 6.462399 9.707527 11.709304 1.162439 9.276184 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954643 2.728085 4.164349 9.436906 2.158644 34 H 4.049780 3.300329 3.916926 11.093576 2.193285 35 H 2.785946 5.282413 7.155233 9.300061 2.825146 36 H 4.056502 5.498392 6.956222 11.049926 2.763662 37 H 3.254026 6.380948 7.966989 10.131377 3.498595 38 H 3.777752 1.925353 4.054118 9.700615 1.932045 39 H 5.262237 3.551824 4.948275 11.501523 2.706502 40 H 7.577883 6.046855 5.739964 15.048886 4.727424 41 H 7.568123 5.301551 5.829056 13.968110 4.711478 42 H 6.396372 3.225999 2.151504 12.873553 4.000541 43 H 3.357286 7.318649 8.674085 7.742362 5.824546 44 H 7.097005 2.102349 2.148838 11.886302 4.950528 45 H 4.104012 8.277814 9.912172 5.632105 7.118163 46 H 2.444928 5.767838 7.928272 5.652853 4.819260 47 H 5.841529 9.676567 11.460786 3.490059 8.904355 48 H 4.841164 7.659298 9.815970 3.492966 7.220705 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824098 4.485282 17 C 3.565947 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438502 5.901750 4.274156 2.218382 19 C 4.436437 4.399977 2.450150 4.842506 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603647 6.108205 5.427310 22 C 3.911266 4.569727 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935945 5.559442 7.037312 5.324593 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165644 6.695190 8.331533 6.599618 4.727127 27 C 5.214506 5.811702 7.050154 5.366762 4.117582 28 C 7.356295 7.822908 9.434298 7.673181 5.973909 29 C 6.576292 7.078772 8.319419 6.637669 5.502617 30 C 7.537836 7.995406 9.434192 7.694616 6.303147 31 C 8.912042 9.317537 10.733012 9.000070 7.713593 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115534 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938599 40 H 5.147719 5.083965 3.426217 5.620473 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911013 6.383692 5.610264 43 H 4.945876 5.446551 7.187402 5.796309 3.496818 44 H 6.481442 4.456799 5.009818 7.273568 6.979414 45 H 6.352644 6.870032 8.599415 6.907729 4.857675 46 H 4.559832 5.213253 6.203673 4.604394 3.708128 47 H 8.296548 8.725045 10.418679 8.649064 6.871380 48 H 7.039592 7.512555 8.569118 6.966261 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731627 4.287553 6.816623 4.489372 4.968112 22 C 6.652306 7.287902 1.372822 8.004553 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909681 7.790309 1.469619 9.260198 9.158668 25 C 4.868459 4.321523 7.245382 5.534889 5.046612 26 C 9.121542 9.147845 2.509726 10.486507 10.512991 27 C 8.108488 7.569869 2.479903 9.408991 8.940795 28 C 10.316315 10.141116 3.778347 11.673626 11.519066 29 C 9.428775 8.737530 3.759335 10.712050 10.097857 30 C 10.459651 9.962885 4.270504 11.781721 11.336338 31 C 11.804690 11.180050 5.699206 13.112175 12.543593 32 H 2.737066 3.848249 4.306414 3.965323 4.814159 33 H 4.134940 4.488026 3.615736 5.466169 5.743749 34 H 2.891696 4.127453 4.771047 4.169371 5.121765 35 H 4.557349 3.838208 4.084241 5.576601 4.990204 36 H 3.362632 2.994980 5.340598 4.143312 3.838146 37 H 4.538617 4.624576 4.295115 5.499224 5.569499 38 H 4.017312 2.902305 4.920628 5.072544 4.221581 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410365 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659544 4.779515 7.089179 4.344960 5.339372 43 H 7.570610 8.327176 2.219003 8.912166 9.579553 44 H 5.755359 4.870746 7.951391 6.316568 5.500904 45 H 9.244946 9.539868 2.743335 10.612684 10.879391 46 H 7.344932 6.609481 2.665950 8.600237 7.968652 47 H 11.248126 11.171502 4.654609 12.614363 12.548308 48 H 9.768582 8.819920 4.627223 10.996817 10.146688 21 22 23 24 25 21 C 0.000000 22 C 6.865379 0.000000 23 C 5.034213 8.842611 0.000000 24 C 7.809759 2.537811 9.794824 0.000000 25 C 2.087964 7.656295 5.589224 7.938346 0.000000 26 C 8.860971 3.027166 11.096150 1.402481 9.063298 27 C 7.964182 3.773350 9.752123 1.402074 7.737719 28 C 9.897153 4.409801 12.199402 2.423938 9.886079 29 C 9.100098 4.955237 10.985588 2.424430 8.681726 30 C 10.010108 5.216333 12.154658 2.801100 9.716564 31 C 11.236110 6.621420 13.424526 4.229821 10.792487 32 H 4.930144 4.212457 4.835368 5.685515 6.023397 33 H 3.204905 3.814906 6.126656 4.638940 3.869540 34 H 2.645420 4.587725 5.111642 6.034171 4.133731 35 H 6.388392 4.860807 5.730786 4.884355 6.510185 36 H 6.128441 5.779452 4.318537 6.387747 6.558242 37 H 6.990520 4.636657 5.932659 5.352267 7.578215 38 H 3.678116 5.655563 5.122436 5.609570 3.143103 39 H 4.679332 7.269673 3.373134 7.411563 4.271893 40 H 4.997365 8.505793 2.161842 9.976021 6.280266 41 H 5.756660 9.426395 2.144062 9.831603 5.516550 42 H 1.081221 6.931540 5.128254 8.198126 3.147717 43 H 7.601015 1.080641 9.813832 2.947278 8.460990 44 H 3.133524 8.476919 6.176837 8.503690 1.081383 45 H 9.019567 2.730978 11.340584 2.164020 9.448781 46 H 7.351719 4.035935 8.845522 2.145650 7.018360 47 H 10.754791 5.070999 13.190502 3.407457 10.804001 48 H 9.421920 5.897056 11.138247 3.408125 8.776236 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805449 6.136431 8.072410 7.514963 8.387777 33 H 5.721151 4.944162 6.821104 6.181733 7.024303 34 H 7.062267 6.492023 8.281286 7.799327 8.611922 35 H 6.220029 4.672121 7.159052 5.857762 7.008487 36 H 7.680647 6.352838 8.737933 7.591639 8.703937 37 H 6.509303 5.543333 7.605425 6.793214 7.734005 38 H 6.934332 5.261380 7.787777 6.336955 7.532044 39 H 8.798645 7.011779 9.683946 8.086946 9.371948 40 H 11.143496 10.233281 12.379583 11.563767 12.577493 41 H 11.211146 9.483308 12.144323 10.562406 11.853845 42 H 9.180967 8.513939 10.297798 9.706003 10.541606 43 H 2.920386 4.319166 4.255578 5.319333 5.297537 44 H 9.627793 8.152922 10.338851 8.975331 10.043367 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341306 3.261744 0.000000 34 H 9.973356 2.603377 1.780094 0.000000 35 H 8.249928 3.058834 4.249790 4.735872 0.000000 36 H 9.982312 2.499366 4.712257 4.526216 1.776515 37 H 9.042514 2.476770 4.853558 4.871831 1.774490 38 H 8.699059 4.031753 2.587880 3.459652 3.476231 39 H 10.520372 4.305858 4.524070 4.585746 3.527389 40 H 13.934697 4.492635 6.144181 4.649093 6.449380 41 H 12.998069 5.792898 6.597535 6.122850 5.550078 42 H 11.814036 4.889321 3.590347 2.545345 6.820986 43 H 6.631972 5.145994 4.654056 5.368062 5.917947 44 H 11.022261 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837737 5.915731 7.074739 6.688126 46 H 4.597401 5.567257 4.465418 5.991487 3.809977 47 H 2.673269 8.950974 7.705417 9.117842 8.180184 48 H 2.674341 8.044106 6.678932 8.328846 6.072706 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143792 4.689565 2.417421 0.000000 40 H 4.950467 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273572 4.772282 2.500857 4.298288 42 H 6.392286 7.163625 4.507817 5.346327 4.632111 43 H 6.816166 5.599039 6.648986 8.330261 9.345327 44 H 7.241570 8.324757 3.667312 4.655990 7.096518 45 H 7.994177 6.725694 7.455437 9.302794 11.180644 46 H 5.518001 4.926212 4.358773 5.995186 9.476968 47 H 9.725440 8.521565 8.815314 10.740904 13.282386 48 H 7.835187 7.203345 6.429896 8.063310 11.906431 41 42 43 44 45 41 H 0.000000 42 H 6.217333 0.000000 43 H 10.471577 7.594982 0.000000 44 H 5.780937 4.164694 9.283715 0.000000 45 H 11.649250 9.216824 2.258568 10.095885 0.000000 46 H 8.464600 7.965448 4.788841 7.408573 4.295500 47 H 13.195294 11.108171 4.705750 11.263815 2.454265 48 H 10.506709 10.117258 6.341161 8.950872 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7321730647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 3493 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2771 2003. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000517 -0.000002335 -0.000001581 2 9 0.000000360 -0.000001746 -0.000000278 3 9 -0.000000148 0.000001000 0.000000266 4 8 -0.000000222 0.000001058 0.000000473 5 7 0.000000016 -0.000000721 0.000002260 6 7 0.000000007 -0.000000149 -0.000001131 7 7 -0.000000213 0.000000204 0.000002882 8 7 -0.000000036 -0.000000788 0.000004076 9 7 -0.000000305 0.000001897 -0.000000477 10 6 0.000000030 0.000000061 0.000000143 11 6 0.000000126 -0.000000306 -0.000001203 12 6 0.000000118 -0.000000976 0.000001038 13 6 0.000000008 0.000000283 0.000000202 14 6 -0.000000048 0.000000795 -0.000002065 15 6 0.000000247 -0.000000777 -0.000001279 16 6 0.000000025 -0.000000624 -0.000000081 17 6 -0.000000349 0.000001432 0.000000336 18 6 0.000000177 -0.000000878 -0.000001201 19 6 0.000000033 -0.000000381 -0.000000116 20 6 -0.000000368 0.000001670 0.000000504 21 6 0.000000150 -0.000001423 0.000003002 22 6 0.000000411 -0.000002100 -0.000001471 23 6 -0.000000121 0.000000762 0.000000245 24 6 0.000000071 -0.000000308 -0.000001115 25 6 -0.000000192 0.000000187 0.000003867 26 6 0.000000381 -0.000000952 -0.000001255 27 6 -0.000000084 0.000000969 -0.000000844 28 6 0.000000171 -0.000000308 -0.000001412 29 6 -0.000000027 0.000001489 -0.000000412 30 6 -0.000000027 0.000000857 -0.000000821 31 6 -0.000000544 0.000001270 -0.000000471 32 1 0.000000246 -0.000001015 -0.000001484 33 1 0.000000152 -0.000001098 0.000001070 34 1 0.000000303 -0.000001855 0.000000756 35 1 -0.000000192 0.000001511 -0.000001804 36 1 -0.000000122 0.000001148 -0.000002053 37 1 0.000000041 0.000000523 -0.000003012 38 1 -0.000000278 0.000001148 0.000001362 39 1 -0.000000404 0.000002151 0.000000603 40 1 0.000000235 -0.000001119 -0.000000227 41 1 -0.000000491 0.000002593 0.000000670 42 1 0.000000290 -0.000002229 0.000002709 43 1 0.000000601 -0.000002798 -0.000001637 44 1 -0.000000379 0.000000888 0.000004601 45 1 0.000000393 -0.000001897 -0.000001586 46 1 -0.000000259 0.000001397 -0.000000521 47 1 0.000000166 -0.000000907 -0.000001320 48 1 -0.000000469 0.000002395 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004601 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000046 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= -4.32D-11 DEPred=-3.83D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 5.16D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.81193625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68719 0.31281 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 -0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 -0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 -0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 -0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 0.00000 -0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.040891D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709262 2.571372 2 9 0 -3.564335 -1.101372 1.742725 3 9 0 -7.000654 -1.092426 -1.427743 4 8 0 -0.861639 0.273327 -1.259787 5 7 0 -2.120098 2.033938 0.719857 6 7 0 1.546554 -1.026233 0.237138 7 7 0 -1.816557 2.732714 -0.393802 8 7 0 -3.499020 3.732986 0.722349 9 7 0 8.638070 0.955700 -1.671398 10 6 0 -1.551098 -0.214865 -0.139024 11 6 0 -0.886724 -1.567965 0.262919 12 6 0 -1.421554 0.801595 1.018291 13 6 0 -3.028170 -0.455075 -0.473507 14 6 0 -0.802803 -2.519056 -0.932052 15 6 0 0.476094 -1.389254 0.874517 16 6 0 -3.962145 -0.883084 0.470041 17 6 0 -3.505824 -0.255426 -1.770191 18 6 0 2.646859 -0.972230 1.061830 19 6 0 -5.298109 -1.104225 0.181642 20 6 0 -4.838131 -0.464462 -2.111031 21 6 0 -3.125342 2.640828 1.368291 22 6 0 2.399015 -1.310559 2.369021 23 6 0 -5.713730 -0.885741 -1.123069 24 6 0 3.941206 -0.567677 0.495453 25 6 0 -2.673261 3.739745 -0.348567 26 6 0 5.121327 -0.598950 1.252613 27 6 0 4.005402 -0.136969 -0.837281 28 6 0 6.329465 -0.207923 0.701058 29 6 0 5.208884 0.255698 -1.400043 30 6 0 6.380261 0.223337 -0.632140 31 6 0 7.625029 0.627059 -1.205558 32 1 0 -1.531941 -2.012253 1.027375 33 1 0 -0.362457 1.029550 1.164168 34 1 0 -1.834806 0.404893 1.945660 35 1 0 -0.143714 -2.105461 -1.696703 36 1 0 -1.792611 -2.678752 -1.367340 37 1 0 -0.405886 -3.486462 -0.613691 38 1 0 -1.052406 1.228922 -1.322063 39 1 0 -2.797164 0.066023 -2.525145 40 1 0 -5.986652 -1.434902 0.949971 41 1 0 -5.197079 -0.306528 -3.121715 42 1 0 -3.540226 2.262365 2.292237 43 1 0 3.081815 -1.342822 3.205996 44 1 0 -2.693198 4.502174 -1.115178 45 1 0 5.103110 -0.938088 2.283121 46 1 0 3.092997 -0.114346 -1.422579 47 1 0 7.237101 -0.236722 1.294394 48 1 0 5.248617 0.589054 -2.431656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432254 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603972 4.267253 6.291342 0.000000 5 N 5.065632 3.600313 6.181114 2.932995 0.000000 6 N 2.560129 5.328567 8.708098 3.119140 4.800208 7 N 5.924178 4.724373 6.524997 2.776758 1.349319 8 N 7.146097 4.941301 6.337897 4.780574 2.188195 9 N 9.347199 12.836918 15.774152 9.533075 11.073340 10 C 3.855035 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361180 2.389480 3.834542 12 C 3.663281 2.955943 6.379400 2.404623 1.447652 13 C 5.009703 2.369991 4.134902 2.417160 2.905839 14 C 3.915612 4.097599 6.379212 2.812165 5.019345 15 C 1.747908 4.142671 7.828809 3.018104 4.299113 16 C 5.222584 1.351158 3.588585 3.733996 3.458983 17 C 6.249031 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249739 9.964283 4.387582 5.646049 19 C 6.528532 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946990 3.786420 6.064077 4.199548 1.341379 22 C 1.711330 5.999796 10.139860 5.129211 5.858991 23 C 7.487973 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627167 11.121976 5.182227 6.599861 25 C 7.065180 5.348264 6.575775 4.016012 2.087414 26 C 4.701654 8.713975 12.424582 6.547435 7.723610 27 C 4.970653 8.055273 11.063218 4.902544 6.682759 28 C 6.075739 9.988524 13.527979 7.469170 8.741934 29 C 6.288124 9.417431 12.283771 6.072169 7.833906 30 C 6.762370 10.309696 13.468968 7.269220 8.795583 31 C 8.187133 11.699646 14.728088 8.494210 10.032648 32 H 2.769453 2.339243 6.064694 3.302164 4.100263 33 H 3.272994 3.889419 7.435485 2.587782 2.072561 34 H 3.395222 2.302453 6.348843 3.352500 2.058586 35 H 4.378017 4.953637 6.936585 2.522884 5.184639 36 H 4.785772 3.911475 5.444611 3.097264 5.164600 37 H 3.825245 4.606208 7.062935 3.842026 5.932258 38 H 5.199046 4.597063 6.386038 0.976439 2.440790 39 H 6.456633 4.490666 4.496179 2.321715 3.855016 40 H 6.931664 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753846 5.450071 42 H 5.850908 3.408413 6.088303 4.873190 2.131038 43 H 2.446998 6.809608 11.099117 6.173004 6.681564 44 H 8.000526 6.350294 7.067632 4.610713 3.128576 45 H 4.433103 8.685810 12.660783 7.042581 7.965642 46 H 4.898828 7.437301 10.140929 3.976926 6.031709 47 H 6.776344 10.845260 14.520879 8.507267 9.645889 48 H 7.111679 9.897026 12.404832 6.229622 8.143567 6 7 8 9 10 6 N 0.000000 7 N 5.083138 0.000000 8 N 6.952943 2.253224 0.000000 9 N 7.606587 10.681258 12.678813 0.000000 10 C 3.224169 2.970455 4.485743 10.370030 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572229 2.424718 3.605066 10.414135 1.545752 13 C 4.664690 3.411211 4.380825 11.812128 1.533402 14 C 3.019106 5.375733 7.006758 10.087152 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292292 4.646100 12.912486 2.575000 17 C 5.490905 3.698250 4.703216 12.204537 2.546234 18 C 1.376119 5.980599 7.747654 6.861636 4.431534 19 C 6.845332 5.212911 5.189190 14.208945 3.864438 20 C 6.825957 4.722364 5.238305 13.557954 3.841314 21 C 6.045945 2.196891 1.322757 12.266101 3.592384 22 C 2.313537 6.461602 7.933202 7.770889 4.805645 23 C 7.387938 5.367775 5.444552 14.479839 4.329657 24 C 2.451807 6.695910 8.596753 5.392258 5.540076 25 C 6.392530 1.322913 1.352326 11.723780 4.116078 26 C 3.740690 7.870509 9.662154 4.830555 6.826816 27 C 2.826853 6.505918 8.586347 4.832317 5.600743 28 C 4.874535 8.729476 10.589162 3.508878 7.925217 29 C 4.211457 7.516978 9.613724 3.510406 6.892674 30 C 5.067721 8.575641 10.571305 2.591160 7.958746 31 C 6.462399 9.707537 11.709316 1.162439 9.276186 32 H 3.327738 4.961398 6.080313 10.932577 2.142769 33 H 2.954649 2.728085 4.164348 9.436916 2.158644 34 H 4.049785 3.300329 3.916926 11.093585 2.193285 35 H 2.785944 5.282414 7.155233 9.300058 2.825146 36 H 4.056500 5.498393 6.956222 11.049923 2.763662 37 H 3.254022 6.380948 7.966989 10.131372 3.498595 38 H 3.777754 1.925354 4.054119 9.700619 1.932045 39 H 5.262235 3.551824 4.948277 11.501520 2.706502 40 H 7.577884 6.046854 5.739964 15.048888 4.727424 41 H 7.568121 5.301550 5.829058 13.968106 4.711478 42 H 6.396377 3.225999 2.151504 12.873565 4.000541 43 H 3.357286 7.318647 8.674083 7.742361 5.824545 44 H 7.097009 2.102349 2.148838 11.886316 4.950528 45 H 4.104011 8.277832 9.912193 5.632104 7.118168 46 H 2.444930 5.767830 7.928264 5.652853 4.819256 47 H 5.841528 9.676585 11.460808 3.490058 8.904359 48 H 4.841165 7.659296 9.815968 3.492966 7.220704 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824096 4.485284 17 C 3.565947 3.638283 1.396210 3.623923 4.912811 18 C 3.671426 4.438506 5.901751 4.274155 2.218382 19 C 4.436437 4.399978 2.450151 4.842503 5.822605 20 C 4.739934 4.802973 2.440806 4.679233 6.165202 21 C 4.893587 2.531437 3.603648 6.108205 5.427311 22 C 3.911266 4.569728 6.185964 4.754911 2.436670 23 C 5.068174 5.084811 2.796362 5.178939 6.523633 24 C 4.935945 5.559448 7.037312 5.324591 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165643 6.695201 8.331535 6.599612 4.727127 27 C 5.214507 5.811704 7.050153 5.366764 4.117583 28 C 7.356294 7.822919 9.434300 7.673176 5.973909 29 C 6.576293 7.078775 8.319418 6.637670 5.502617 30 C 7.537836 7.995413 9.434192 7.694614 6.303147 31 C 8.912042 9.317544 10.733012 9.000066 7.713592 32 H 1.094573 2.816026 2.629857 2.151243 2.108008 33 H 2.798962 1.093128 3.462963 4.144954 2.576369 34 H 2.760914 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541196 1.090941 2.740125 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219037 2.407517 2.731215 3.776473 3.743811 39 H 3.754064 3.871603 2.129349 3.632913 4.938597 40 H 5.147719 5.083965 3.426217 5.620470 6.463347 41 H 5.623712 5.711583 3.426258 5.385125 7.023322 42 H 5.082385 2.871508 3.911013 6.383691 5.610265 43 H 4.945876 5.446550 7.187402 5.796311 3.496818 44 H 6.481442 4.456799 5.009818 7.273569 6.979414 45 H 6.352642 6.870046 8.599419 6.907720 4.857674 46 H 4.559834 5.213249 6.203669 4.604401 3.708129 47 H 8.296547 8.725059 10.418683 8.649056 6.871379 48 H 7.039593 7.512556 8.569116 6.966265 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810995 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731628 4.287554 6.816628 4.489373 4.968114 22 C 6.652309 7.287901 1.372822 8.004555 8.553538 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909683 7.790308 1.469619 9.260200 9.158667 25 C 4.868458 4.321524 7.245385 5.534888 5.046613 26 C 9.121546 9.147846 2.509726 10.486511 10.512991 27 C 8.108488 7.569865 2.479904 9.408990 8.940792 28 C 10.316319 10.141116 3.778347 11.673629 11.519065 29 C 9.428776 8.737528 3.759335 10.712050 10.097853 30 C 10.459653 9.962884 4.270504 11.781723 11.336336 31 C 11.804692 11.180048 5.699206 13.112176 12.543590 32 H 2.737067 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615741 5.466169 5.743749 34 H 2.891696 4.127454 4.771053 4.169372 5.121766 35 H 4.557346 3.838204 4.084240 5.576598 4.990200 36 H 3.362629 2.994979 5.340597 4.143307 3.838144 37 H 4.538615 4.624575 4.295112 5.499222 5.569497 38 H 4.017311 2.902304 4.920628 5.072543 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410364 41 H 3.841639 2.165542 8.914739 3.399808 1.084098 42 H 3.659544 4.779517 7.089184 4.344961 5.339374 43 H 7.570613 8.327175 2.219003 8.912169 9.579553 44 H 5.755359 4.870746 7.951395 6.316567 5.500904 45 H 9.244951 9.539869 2.743335 10.612688 10.879391 46 H 7.344930 6.609476 2.665950 8.600235 7.968647 47 H 11.248132 11.171503 4.654609 12.614368 12.548308 48 H 9.768581 8.819916 4.627223 10.996815 10.146683 21 22 23 24 25 21 C 0.000000 22 C 6.865379 0.000000 23 C 5.034214 8.842612 0.000000 24 C 7.809767 2.537811 9.794824 0.000000 25 C 2.087964 7.656294 5.589224 7.938353 0.000000 26 C 8.860987 3.027166 11.096151 1.402481 9.063314 27 C 7.964183 3.773349 9.752121 1.402074 7.737719 28 C 9.897169 4.409801 12.199403 2.423938 9.886095 29 C 9.100101 4.955237 10.985586 2.424430 8.681728 30 C 10.010119 5.216332 12.154657 2.801100 9.716574 31 C 11.236122 6.621419 13.424524 4.229820 10.792499 32 H 4.930143 4.212458 4.835370 5.685515 6.023396 33 H 3.204904 3.814906 6.126656 4.638948 3.869540 34 H 2.645420 4.587728 5.111643 6.034178 4.133730 35 H 6.388392 4.860808 5.730781 4.884353 6.510186 36 H 6.128440 5.779452 4.318534 6.387745 6.558243 37 H 6.990520 4.636658 5.932657 5.352263 7.578215 38 H 3.678117 5.655561 5.122435 5.609572 3.143104 39 H 4.679334 7.269670 3.373134 7.411560 4.271894 40 H 4.997365 8.505796 2.161842 9.976023 6.280265 41 H 5.756662 9.426394 2.144062 9.831600 5.516551 42 H 1.081221 6.931541 5.128256 8.198134 3.147717 43 H 7.601015 1.080641 9.813834 2.947278 8.460987 44 H 3.133524 8.476918 6.176836 8.503696 1.081383 45 H 9.019588 2.730978 11.340586 2.164019 9.448801 46 H 7.351712 4.035934 8.845518 2.145650 7.018351 47 H 10.754812 5.070999 13.190504 3.407457 10.804022 48 H 9.421919 5.897055 11.138244 3.408125 8.776233 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717669 2.451707 2.452242 1.428722 32 H 6.805448 6.136432 8.072409 7.514964 8.387777 33 H 5.721164 4.944164 6.821117 6.181737 7.024312 34 H 7.062279 6.492026 8.281298 7.799331 8.611930 35 H 6.220024 4.672123 7.159047 5.857763 7.008484 36 H 7.680642 6.352840 8.737928 7.591640 8.703935 37 H 6.509294 5.543335 7.605415 6.793214 7.734000 38 H 6.934338 5.261377 7.787783 6.336955 7.532048 39 H 8.798644 7.011775 9.683945 8.086942 9.371945 40 H 11.143500 10.233281 12.379587 11.563767 12.577495 41 H 11.211144 9.483303 12.144321 10.562401 11.853841 42 H 9.180982 8.513941 10.297814 9.706007 10.541617 43 H 2.920387 4.319165 4.255578 5.319332 5.297536 44 H 9.627809 8.152921 10.338868 8.975333 10.043378 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397783 47 H 2.146965 3.872709 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341315 3.261743 0.000000 34 H 9.973365 2.603376 1.780094 0.000000 35 H 8.249924 3.058834 4.249792 4.735872 0.000000 36 H 9.982309 2.499366 4.712258 4.526214 1.776515 37 H 9.042509 2.476770 4.853559 4.871830 1.774490 38 H 8.699062 4.031753 2.587881 3.459652 3.476232 39 H 10.520369 4.305859 4.524070 4.585746 3.527386 40 H 13.934699 4.492636 6.144181 4.649093 6.449377 41 H 12.998065 5.792900 6.597535 6.122850 5.550074 42 H 11.814047 4.889320 3.590346 2.545345 6.820986 43 H 6.631971 5.145995 4.654054 5.368064 5.917948 44 H 11.022273 6.955344 4.763076 5.185874 7.106257 45 H 4.580463 6.837735 5.915748 7.074754 6.688118 46 H 4.597401 5.567259 4.465414 5.991484 3.809984 47 H 2.673269 8.950973 7.705433 9.117857 8.180177 48 H 2.674340 8.044107 6.678933 8.328847 6.072709 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143792 4.689564 2.417420 0.000000 40 H 4.950462 6.148079 6.050197 4.949954 0.000000 41 H 4.505073 6.273571 4.772281 2.500857 4.298288 42 H 6.392285 7.163625 4.507818 5.346329 4.632112 43 H 6.816167 5.599041 6.648983 8.330259 9.345331 44 H 7.241571 8.324758 3.667313 4.655991 7.096517 45 H 7.994169 6.725680 7.455445 9.302794 11.180649 46 H 5.518006 4.926221 4.358765 5.995179 9.476966 47 H 9.725433 8.521553 8.815322 10.740904 13.282391 48 H 7.835191 7.203349 6.429892 8.063305 11.906429 41 42 43 44 45 41 H 0.000000 42 H 6.217335 0.000000 43 H 10.471576 7.594982 0.000000 44 H 5.780937 4.164694 9.283712 0.000000 45 H 11.649249 9.216845 2.258571 10.095905 0.000000 46 H 8.464594 7.965442 4.788840 7.408563 4.295500 47 H 13.195292 11.108191 4.705750 11.263837 2.454265 48 H 10.506703 10.117258 6.341159 8.950869 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320493915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3494 3317. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3212 617. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000492 -0.000002338 -0.000001633 2 9 0.000000319 -0.000001736 -0.000000377 3 9 -0.000000256 0.000000976 0.000000234 4 8 -0.000000242 0.000001113 0.000000473 5 7 0.000000059 -0.000000788 0.000002288 6 7 0.000000129 -0.000000136 -0.000001078 7 7 -0.000000187 0.000000301 0.000002857 8 7 -0.000000022 -0.000000820 0.000003979 9 7 -0.000000325 0.000001869 -0.000000492 10 6 -0.000000053 0.000000002 0.000000153 11 6 0.000000093 -0.000000249 -0.000001193 12 6 0.000000125 -0.000001026 0.000001018 13 6 -0.000000103 0.000000287 0.000000140 14 6 -0.000000048 0.000000789 -0.000002063 15 6 0.000000163 -0.000000818 -0.000001231 16 6 0.000000196 -0.000000596 -0.000000045 17 6 -0.000000227 0.000001442 0.000000497 18 6 0.000000291 -0.000000874 -0.000001244 19 6 0.000000089 -0.000000409 -0.000000002 20 6 -0.000000308 0.000001705 0.000000426 21 6 0.000000121 -0.000001387 0.000003010 22 6 0.000000462 -0.000002041 -0.000001541 23 6 -0.000000143 0.000000760 0.000000215 24 6 0.000000112 -0.000000308 -0.000001068 25 6 -0.000000233 0.000000201 0.000003912 26 6 0.000000130 -0.000000940 -0.000001331 27 6 -0.000000194 0.000000852 -0.000000602 28 6 0.000000069 -0.000000437 -0.000000981 29 6 -0.000000386 0.000001451 -0.000000633 30 6 -0.000000137 0.000000817 -0.000000765 31 6 0.000000014 0.000001454 -0.000000699 32 1 0.000000258 -0.000001011 -0.000001495 33 1 0.000000152 -0.000001077 0.000001073 34 1 0.000000308 -0.000001864 0.000000755 35 1 -0.000000194 0.000001514 -0.000001804 36 1 -0.000000110 0.000001145 -0.000002050 37 1 0.000000047 0.000000518 -0.000003014 38 1 -0.000000260 0.000001124 0.000001382 39 1 -0.000000431 0.000002149 0.000000607 40 1 0.000000206 -0.000001133 -0.000000224 41 1 -0.000000509 0.000002595 0.000000655 42 1 0.000000279 -0.000002248 0.000002734 43 1 0.000000575 -0.000002789 -0.000001658 44 1 -0.000000372 0.000000876 0.000004609 45 1 0.000000422 -0.000001851 -0.000001637 46 1 -0.000000217 0.000001394 -0.000000541 47 1 0.000000259 -0.000000873 -0.000001319 48 1 -0.000000413 0.000002413 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004609 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000031 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 Trust test= 0.00D+00 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.11386618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529091D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 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2.08240 A40 2.04260 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 -0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 -0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 -0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.12440 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00000 0.00000 3.13333 D5 -2.80376 0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10329 -0.00000 0.00000 -0.00000 -0.00000 3.10328 D9 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 -0.00000 0.00000 -0.00000 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-0.00821 D29 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D30 -0.91556 -0.00000 0.00000 0.00000 0.00000 -0.91556 D31 1.25025 0.00000 0.00000 0.00000 0.00000 1.25025 D32 -2.98393 -0.00000 0.00000 0.00000 0.00000 -2.98393 D33 -2.98616 0.00000 0.00000 0.00000 0.00000 -2.98615 D34 -0.82035 0.00000 0.00000 0.00000 0.00000 -0.82035 D35 1.22865 -0.00000 0.00000 0.00000 0.00000 1.22866 D36 1.18097 0.00000 0.00000 0.00000 0.00000 1.18097 D37 -2.93641 0.00000 0.00000 0.00000 0.00000 -2.93641 D38 -0.88741 0.00000 0.00000 0.00000 0.00000 -0.88741 D39 1.16969 -0.00000 0.00000 -0.00000 -0.00000 1.16969 D40 -0.91474 -0.00000 0.00000 0.00000 0.00000 -0.91474 D41 -3.01566 -0.00000 0.00000 0.00000 0.00000 -3.01566 D42 -3.06226 -0.00000 0.00000 -0.00000 -0.00000 -3.06226 D43 1.13650 -0.00000 0.00000 0.00000 0.00000 1.13650 D44 -0.96442 -0.00000 0.00000 -0.00000 -0.00000 -0.96442 D45 -0.95673 0.00000 0.00000 0.00000 0.00000 -0.95673 D46 -3.04116 0.00000 0.00000 0.00000 0.00000 -3.04116 D47 1.14110 0.00000 0.00000 0.00000 0.00000 1.14110 D48 -3.09023 0.00000 0.00000 0.00000 0.00000 -3.09023 D49 0.05674 0.00000 0.00000 -0.00000 -0.00000 0.05674 D50 1.13269 -0.00000 0.00000 0.00000 0.00000 1.13269 D51 -2.00353 -0.00000 0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 0.00000 0.00000 -0.00000 -0.00000 -0.97995 D53 2.16703 -0.00000 0.00000 -0.00000 -0.00000 2.16702 D54 1.12570 -0.00000 0.00000 -0.00000 -0.00000 1.12570 D55 -0.97618 -0.00000 0.00000 -0.00000 -0.00000 -0.97618 D56 -3.06617 -0.00000 0.00000 -0.00000 -0.00000 -3.06617 D57 -1.06771 0.00000 0.00000 -0.00000 -0.00000 -1.06771 D58 3.11360 0.00000 0.00000 -0.00000 -0.00000 3.11360 D59 1.02361 0.00000 0.00000 -0.00000 -0.00000 1.02361 D60 -3.11752 -0.00000 0.00000 -0.00000 -0.00000 -3.11752 D61 1.06379 0.00000 0.00000 -0.00000 -0.00000 1.06379 D62 -1.02620 -0.00000 0.00000 -0.00000 -0.00000 -1.02620 D63 1.92719 -0.00000 0.00000 -0.00000 -0.00000 1.92718 D64 -1.24111 -0.00000 0.00000 -0.00000 -0.00000 -1.24112 D65 -2.17870 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0.00000 0.00000 0.00000 3.13241 D84 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D86 -3.13558 0.00000 0.00000 -0.00001 -0.00001 -3.13558 D87 3.13901 0.00000 0.00000 0.00000 0.00000 3.13902 D88 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D89 -3.04732 -0.00000 0.00000 -0.00005 -0.00005 -3.04736 D90 0.09486 -0.00000 0.00000 -0.00005 -0.00005 0.09481 D91 0.09877 -0.00000 0.00000 -0.00005 -0.00005 0.09872 D92 -3.04224 -0.00000 0.00000 -0.00005 -0.00005 -3.04229 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13666 0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.770351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709270 2.571364 2 9 0 -3.564333 -1.101382 1.742722 3 9 0 -7.000656 -1.092416 -1.427742 4 8 0 -0.861641 0.273336 -1.259785 5 7 0 -2.120099 2.033935 0.719869 6 7 0 1.546556 -1.026233 0.237133 7 7 0 -1.816557 2.732719 -0.393786 8 7 0 -3.499030 3.732976 0.722363 9 7 0 8.638075 0.955688 -1.671401 10 6 0 -1.551098 -0.214863 -0.139024 11 6 0 -0.886722 -1.567965 0.262910 12 6 0 -1.421554 0.801591 1.018296 13 6 0 -3.028170 -0.455072 -0.473507 14 6 0 -0.802801 -2.519048 -0.932067 15 6 0 0.476094 -1.389256 0.874509 16 6 0 -3.962144 -0.883086 0.470040 17 6 0 -3.505826 -0.255414 -1.770189 18 6 0 2.646860 -0.972231 1.061827 19 6 0 -5.298108 -1.104225 0.181641 20 6 0 -4.838133 -0.464448 -2.111029 21 6 0 -3.125349 2.640817 1.368301 22 6 0 2.399014 -1.310564 2.369016 23 6 0 -5.713731 -0.885733 -1.123068 24 6 0 3.941208 -0.567679 0.495452 25 6 0 -2.673267 3.739745 -0.348549 26 6 0 5.121318 -0.598897 1.252630 27 6 0 4.005414 -0.137025 -0.837300 28 6 0 6.329457 -0.207874 0.701074 29 6 0 5.208898 0.255639 -1.400062 30 6 0 6.380265 0.223330 -0.632141 31 6 0 7.625034 0.627049 -1.205560 32 1 0 -1.531939 -2.012259 1.027363 33 1 0 -0.362457 1.029547 1.164173 34 1 0 -1.834804 0.404884 1.945664 35 1 0 -0.143714 -2.105446 -1.696717 36 1 0 -1.792609 -2.678744 -1.367355 37 1 0 -0.405881 -3.486455 -0.613713 38 1 0 -1.052406 1.228932 -1.322054 39 1 0 -2.797167 0.066040 -2.525142 40 1 0 -5.986650 -1.434907 0.949969 41 1 0 -5.197083 -0.306508 -3.121711 42 1 0 -3.540235 2.262348 2.292244 43 1 0 3.081812 -1.342834 3.205992 44 1 0 -2.693204 4.502179 -1.115156 45 1 0 5.103093 -0.937986 2.283153 46 1 0 3.093017 -0.114442 -1.422611 47 1 0 7.237086 -0.236630 1.294425 48 1 0 5.248639 0.588951 -2.431689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603971 4.267252 6.291342 0.000000 5 N 5.065628 3.600313 6.181111 2.932994 0.000000 6 N 2.560129 5.328567 8.708100 3.119143 4.800211 7 N 5.924174 4.724375 6.524998 2.776758 1.349319 8 N 7.146095 4.941297 6.337882 4.780570 2.188195 9 N 9.347200 12.836921 15.774156 9.533081 11.073351 10 C 3.855033 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361182 2.389480 3.834542 12 C 3.663278 2.955943 6.379400 2.404622 1.447652 13 C 5.009700 2.369991 4.134902 2.417159 2.905838 14 C 3.915614 4.097601 6.379215 2.812164 5.019345 15 C 1.747908 4.142671 7.828810 3.018105 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458982 17 C 6.249029 3.613811 3.609942 2.744413 3.655373 18 C 2.535926 6.249737 9.964284 4.387584 5.646049 19 C 6.528529 2.333015 2.342845 4.863910 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946988 3.786416 6.064065 4.199544 1.341379 22 C 1.711330 5.999792 10.139859 5.129211 5.858988 23 C 7.487970 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627166 11.121978 5.182231 6.599863 25 C 7.065177 5.348264 6.575768 4.016009 2.087414 26 C 4.701655 8.713967 12.424580 6.547428 7.723585 27 C 4.970653 8.055282 11.063226 4.902562 6.682795 28 C 6.075740 9.988517 13.527978 7.469165 8.741914 29 C 6.288125 9.417440 12.283778 6.072185 7.833941 30 C 6.762371 10.309698 13.468972 7.269226 8.795591 31 C 8.187135 11.699648 14.728093 8.494216 10.032657 32 H 2.769452 2.339244 6.064694 3.302164 4.100265 33 H 3.272992 3.889420 7.435484 2.587781 2.072560 34 H 3.395217 2.302454 6.348843 3.352500 2.058586 35 H 4.378020 4.953637 6.936587 2.522882 5.184637 36 H 4.785773 3.911478 5.444615 3.097264 5.164600 37 H 3.825248 4.606211 7.062940 3.842024 5.932259 38 H 5.199043 4.597064 6.386039 0.976439 2.440788 39 H 6.456631 4.490666 4.496179 2.321714 3.855013 40 H 6.931660 2.570470 2.607493 5.836679 5.199618 41 H 8.349398 5.192342 2.596162 4.753845 5.450068 42 H 5.850906 3.408406 6.088288 4.873186 2.131038 43 H 2.446998 6.809604 11.099115 6.173005 6.681561 44 H 8.000524 6.350294 7.067626 4.610711 3.128576 45 H 4.433103 8.685795 12.660779 7.042568 7.965593 46 H 4.898829 7.437318 10.140941 3.976959 6.031776 47 H 6.776344 10.845248 14.520876 8.507258 9.645853 48 H 7.111679 9.897040 12.404842 6.229646 8.143622 6 7 8 9 10 6 N 0.000000 7 N 5.083140 0.000000 8 N 6.952946 2.253224 0.000000 9 N 7.606587 10.681268 12.678831 0.000000 10 C 3.224171 2.970456 4.485740 10.370035 0.000000 11 C 2.492986 4.448789 5.927498 10.041521 1.560074 12 C 3.572231 2.424718 3.605066 10.414142 1.545752 13 C 4.664692 3.411213 4.380818 11.812132 1.533402 14 C 3.019106 5.375733 7.006754 10.087147 2.549144 15 C 1.297660 4.884210 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646092 12.912490 2.575000 17 C 5.490907 3.698250 4.703204 12.204542 2.546233 18 C 1.376119 5.980598 7.747656 6.861637 4.431535 19 C 6.845333 5.212912 5.189179 14.208948 3.864437 20 C 6.825959 4.722364 5.238290 13.557959 3.841314 21 C 6.045948 2.196891 1.322757 12.266115 3.592381 22 C 2.313537 6.461598 7.933201 7.770892 4.805643 23 C 7.387940 5.367775 5.444538 14.479843 4.329656 24 C 2.451807 6.695911 8.596759 5.392259 5.540078 25 C 6.392533 1.322913 1.352326 11.723795 4.116076 26 C 3.740692 7.870481 9.662128 4.830556 6.826809 27 C 2.826850 6.505958 8.586393 4.832317 5.600757 28 C 4.874536 8.729454 10.589141 3.508879 7.925211 29 C 4.211455 7.517016 9.613770 3.510406 6.892687 30 C 5.067721 8.575649 10.571318 2.591161 7.958750 31 C 6.462399 9.707547 11.709332 1.162439 9.276191 32 H 3.327738 4.961400 6.080312 10.932576 2.142769 33 H 2.954651 2.728083 4.164350 9.436923 2.158644 34 H 4.049786 3.300329 3.916926 11.093590 2.193285 35 H 2.785944 5.282412 7.155227 9.300054 2.825145 36 H 4.056500 5.498394 6.956217 11.049919 2.763663 37 H 3.254019 6.380948 7.966985 10.131361 3.498595 38 H 3.777756 1.925353 4.054115 9.700626 1.932045 39 H 5.262238 3.551824 4.948265 11.501526 2.706502 40 H 7.577885 6.046855 5.739954 15.048891 4.727424 41 H 7.568124 5.301550 5.829041 13.968111 4.711478 42 H 6.396381 3.225999 2.151504 12.873581 4.000537 43 H 3.357286 7.318644 8.674085 7.742365 5.824544 44 H 7.097012 2.102349 2.148838 11.886332 4.950527 45 H 4.104015 8.277780 9.912138 5.632105 7.118154 46 H 2.444925 5.767905 7.928343 5.652853 4.819283 47 H 5.841530 9.676546 11.460768 3.490060 8.904349 48 H 4.841162 7.659359 9.816040 3.492966 7.220724 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394914 3.824098 4.485283 17 C 3.565948 3.638282 1.396210 3.623925 4.912811 18 C 3.671426 4.438506 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842506 5.822605 20 C 4.739935 4.802972 2.440806 4.679235 6.165202 21 C 4.893586 2.531437 3.603640 6.108201 5.427312 22 C 3.911266 4.569724 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796361 5.178942 6.523634 24 C 4.935945 5.559450 7.037314 5.324590 3.581296 25 C 5.633596 3.473874 4.211658 6.558325 6.141742 26 C 6.165646 6.695181 8.331530 6.599626 4.727128 27 C 5.214504 5.811731 7.050164 5.366744 4.117581 28 C 7.356296 7.822904 9.434296 7.673186 5.973910 29 C 6.576290 7.078800 8.319429 6.637652 5.502616 30 C 7.537835 7.995418 9.434196 7.694610 6.303147 31 C 8.912042 9.317551 10.733017 9.000062 7.713593 32 H 1.094573 2.816029 2.629858 2.151242 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576370 34 H 2.760916 1.090029 2.831261 4.230336 3.115536 35 H 2.163581 4.177922 3.541196 1.090941 2.740126 36 H 2.170765 4.235769 2.696348 1.093023 3.440312 37 H 2.163395 4.699190 4.010653 1.093056 2.718626 38 H 3.219036 2.407515 2.731217 3.776472 3.743810 39 H 3.754064 3.871601 2.129349 3.632914 4.938598 40 H 5.147720 5.083964 3.426217 5.620473 6.463347 41 H 5.623712 5.711581 3.426257 5.385127 7.023323 42 H 5.082384 2.871509 3.911004 6.383688 5.610266 43 H 4.945876 5.446547 7.187400 5.796311 3.496817 44 H 6.481441 4.456799 5.009815 7.273566 6.979414 45 H 6.352649 6.870008 8.599408 6.907747 4.857678 46 H 4.559828 5.213300 6.203689 4.604363 3.708126 47 H 8.296550 8.725032 10.418675 8.649073 6.871381 48 H 7.039588 7.512595 8.569132 6.966236 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810997 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731620 4.287544 6.816629 4.489363 4.968102 22 C 6.652306 7.287900 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790311 1.469619 9.260201 9.158669 25 C 4.868455 4.321517 7.245386 5.534884 5.046605 26 C 9.121540 9.147842 2.509727 10.486506 10.512989 27 C 8.108498 7.569876 2.479903 9.408998 8.940801 28 C 10.316315 10.141114 3.778347 11.673626 11.519064 29 C 9.428785 8.737538 3.759335 10.712058 10.097862 30 C 10.459656 9.962888 4.270505 11.781725 11.336340 31 C 11.804696 11.180053 5.699207 13.112179 12.543595 32 H 2.737068 3.848251 4.306414 3.965325 4.814161 33 H 4.134940 4.488025 3.615741 5.466169 5.743748 34 H 2.891697 4.127454 4.771051 4.169372 5.121766 35 H 4.557347 3.838205 4.084242 5.576599 4.990201 36 H 3.362632 2.994981 5.340598 4.143311 3.838147 37 H 4.538619 4.624577 4.295111 5.499227 5.569501 38 H 4.017312 2.902305 4.920628 5.072544 4.221581 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410365 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659534 4.779505 7.089187 4.344948 5.339360 43 H 7.570609 8.327174 2.219003 8.912166 9.579551 44 H 5.755357 4.870741 7.951396 6.316564 5.500897 45 H 9.244940 9.539862 2.743336 10.612680 10.879386 46 H 7.344947 6.609494 2.665950 8.600249 7.968662 47 H 11.248123 11.171498 4.654609 12.614361 12.548304 48 H 9.768595 8.819931 4.627223 10.996827 10.146696 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034203 8.842611 0.000000 24 C 7.809772 2.537811 9.794826 0.000000 25 C 2.087964 7.656292 5.589217 7.938357 0.000000 26 C 8.860962 3.027165 11.096148 1.402481 9.063285 27 C 7.964224 3.773351 9.752129 1.402074 7.737764 28 C 9.897151 4.409801 12.199401 2.423938 9.886073 29 C 9.100141 4.955239 10.985594 2.424430 8.681773 30 C 10.010130 5.216334 12.154661 2.801100 9.716586 31 C 11.236136 6.621422 13.424529 4.229822 10.792513 32 H 4.930142 4.212457 4.835370 5.685514 6.023397 33 H 3.204907 3.814903 6.126655 4.638949 3.869540 34 H 2.645420 4.587722 5.111643 6.034178 4.133731 35 H 6.388387 4.860811 5.730783 4.884354 6.510181 36 H 6.128436 5.779453 4.318538 6.387745 6.558241 37 H 6.990518 4.636659 5.932661 5.352260 7.578213 38 H 3.678114 5.655558 5.122436 5.609574 3.143101 39 H 4.679324 7.269670 3.373134 7.411563 4.271887 40 H 4.997356 8.505793 2.161842 9.976023 6.280261 41 H 5.756649 9.426393 2.144062 9.831604 5.516542 42 H 1.081222 6.931541 5.128241 8.198140 3.147717 43 H 7.601015 1.080641 9.813832 2.947279 8.460987 44 H 3.133525 8.476916 6.176831 8.503701 1.081383 45 H 9.019537 2.730976 11.340580 2.164020 9.448746 46 H 7.351783 4.035937 8.845532 2.145650 7.018432 47 H 10.754776 5.070998 13.190499 3.407457 10.803981 48 H 9.421982 5.897058 11.138255 3.408125 8.776306 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410781 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136428 8.072411 7.514960 8.387776 33 H 5.721140 4.944197 6.821099 6.181766 7.024318 34 H 7.062259 6.492049 8.281282 7.799352 8.611934 35 H 6.220039 4.672103 7.159059 5.857745 7.008482 36 H 7.680655 6.352823 8.737938 7.591624 8.703932 37 H 6.509313 5.543302 7.605429 6.793184 7.733992 38 H 6.934323 5.261404 7.787771 6.336980 7.532053 39 H 8.798642 7.011787 9.683944 8.086953 9.371950 40 H 11.143495 10.233288 12.379583 11.563775 12.577497 41 H 11.211144 9.483312 12.144321 10.562410 11.853846 42 H 9.180960 8.513980 10.297798 9.706046 10.541629 43 H 2.920385 4.319169 4.255578 5.319336 5.297540 44 H 9.627779 8.152968 10.338844 8.975382 10.043390 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341322 3.261746 0.000000 34 H 9.973369 2.603379 1.780094 0.000000 35 H 8.249922 3.058834 4.249791 4.735872 0.000000 36 H 9.982306 2.499365 4.712259 4.526217 1.776515 37 H 9.042500 2.476771 4.853559 4.871833 1.774490 38 H 8.699069 4.031753 2.587877 3.459651 3.476229 39 H 10.520375 4.305859 4.524069 4.585746 3.527386 40 H 13.934702 4.492636 6.144181 4.649094 6.449378 41 H 12.998071 5.792900 6.597533 6.122850 5.550075 42 H 11.814062 4.889319 3.590350 2.545346 6.820982 43 H 6.631975 5.145994 4.654053 5.368059 5.917951 44 H 11.022288 6.955345 4.763076 5.185874 7.106252 45 H 4.580463 6.837742 5.915703 7.074716 6.688147 46 H 4.597401 5.567253 4.465475 5.991527 3.809942 47 H 2.673270 8.950976 7.705402 9.117830 8.180196 48 H 2.674341 8.044101 6.678978 8.328881 6.072678 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811924 0.000000 39 H 3.143794 4.689565 2.417421 0.000000 40 H 4.950465 6.148084 6.050197 4.949954 0.000000 41 H 4.505076 6.273574 4.772283 2.500857 4.298288 42 H 6.392280 7.163623 4.507815 5.346319 4.632099 43 H 6.816167 5.599041 6.648981 8.330259 9.345327 44 H 7.241569 8.324756 3.667311 4.655985 7.096514 45 H 7.994194 6.725721 7.455416 9.302788 11.180640 46 H 5.517974 4.926163 4.358818 5.995199 9.476979 47 H 9.725450 8.521578 8.815300 10.740899 13.282384 48 H 7.835164 7.203302 6.429932 8.063321 11.906441 41 42 43 44 45 41 H 0.000000 42 H 6.217320 0.000000 43 H 10.471576 7.594984 0.000000 44 H 5.780929 4.164694 9.283711 0.000000 45 H 11.649246 9.216796 2.258563 10.095848 0.000000 46 H 8.464608 7.965507 4.788845 7.408648 4.295500 47 H 13.195290 11.108158 4.705748 11.263793 2.454264 48 H 10.506715 10.117317 6.341165 8.950948 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758246 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320640351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3033 2458. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000497 -0.000002204 -0.000001578 2 9 0.000000395 -0.000001756 -0.000000255 3 9 0.000000001 0.000001011 0.000000308 4 8 -0.000000161 0.000001031 0.000000434 5 7 0.000000002 -0.000000690 0.000002179 6 7 0.000000107 -0.000000073 -0.000001258 7 7 -0.000000113 0.000000130 0.000002812 8 7 -0.000000079 -0.000000728 0.000004153 9 7 -0.000000310 0.000001851 -0.000000456 10 6 0.000000164 0.000000172 0.000000055 11 6 0.000000104 -0.000000345 -0.000001149 12 6 0.000000138 -0.000000862 0.000001131 13 6 0.000000033 0.000000278 0.000000223 14 6 -0.000000038 0.000000748 -0.000002109 15 6 0.000000185 -0.000000899 -0.000001177 16 6 -0.000000164 -0.000000693 -0.000000046 17 6 -0.000000454 0.000001435 0.000000221 18 6 0.000000042 -0.000000900 -0.000001161 19 6 0.000000152 -0.000000379 -0.000000060 20 6 -0.000000379 0.000001658 0.000000573 21 6 0.000000110 -0.000001436 0.000002983 22 6 0.000000438 -0.000002155 -0.000001425 23 6 -0.000000254 0.000000764 0.000000104 24 6 0.000000018 -0.000000257 -0.000001173 25 6 -0.000000221 0.000000114 0.000003992 26 6 0.000000460 -0.000000971 -0.000001152 27 6 -0.000000031 0.000001025 -0.000000970 28 6 0.000000287 -0.000000292 -0.000001382 29 6 -0.000000083 0.000001474 -0.000000414 30 6 -0.000000172 0.000000808 -0.000000773 31 6 -0.000000464 0.000001333 -0.000000548 32 1 0.000000210 -0.000000979 -0.000001486 33 1 0.000000143 -0.000001127 0.000001087 34 1 0.000000291 -0.000001874 0.000000723 35 1 -0.000000185 0.000001534 -0.000001804 36 1 -0.000000132 0.000001161 -0.000002049 37 1 0.000000024 0.000000532 -0.000002984 38 1 -0.000000294 0.000001153 0.000001358 39 1 -0.000000381 0.000002153 0.000000625 40 1 0.000000217 -0.000001123 -0.000000253 41 1 -0.000000493 0.000002589 0.000000676 42 1 0.000000271 -0.000002242 0.000002695 43 1 0.000000604 -0.000002806 -0.000001648 44 1 -0.000000352 0.000000862 0.000004592 45 1 0.000000390 -0.000001911 -0.000001590 46 1 -0.000000251 0.000001397 -0.000000492 47 1 0.000000178 -0.000000909 -0.000001340 48 1 -0.000000451 0.000002394 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004592 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000054 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= 7.73D-12 DEPred=-7.77D-12 R=-9.95D-01 Trust test=-9.95D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.32198450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 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0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 -0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 -0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.960670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709283 2.571371 2 9 0 -3.564333 -1.101361 1.742730 3 9 0 -7.000658 -1.092420 -1.427731 4 8 0 -0.861638 0.273310 -1.259796 5 7 0 -2.120084 2.033938 0.719842 6 7 0 1.546549 -1.026236 0.237141 7 7 0 -1.816543 2.732706 -0.393822 8 7 0 -3.498991 3.732999 0.722333 9 7 0 8.638054 0.955741 -1.671387 10 6 0 -1.551096 -0.214872 -0.139028 11 6 0 -0.886728 -1.567973 0.262922 12 6 0 -1.421546 0.801593 1.018281 13 6 0 -3.028170 -0.455079 -0.473507 14 6 0 -0.802811 -2.519071 -0.932042 15 6 0 0.476090 -1.389264 0.874519 16 6 0 -3.962145 -0.883079 0.470046 17 6 0 -3.505826 -0.255436 -1.770192 18 6 0 2.646856 -0.972239 1.061831 19 6 0 -5.298110 -1.104216 0.181651 20 6 0 -4.838135 -0.464469 -2.111027 21 6 0 -3.125319 2.640840 1.368278 22 6 0 2.399015 -1.310579 2.369020 23 6 0 -5.713733 -0.885739 -1.123062 24 6 0 3.941201 -0.567677 0.495456 25 6 0 -2.673238 3.739744 -0.348587 26 6 0 5.121327 -0.598977 1.252606 27 6 0 4.005388 -0.136932 -0.837267 28 6 0 6.329463 -0.207940 0.701053 29 6 0 5.208868 0.255746 -1.400027 30 6 0 6.380251 0.223358 -0.632133 31 6 0 7.625015 0.627091 -1.205549 32 1 0 -1.531947 -2.012252 1.027381 33 1 0 -0.362448 1.029543 1.164157 34 1 0 -1.834799 0.404897 1.945653 35 1 0 -0.143717 -2.105485 -1.696695 36 1 0 -1.792619 -2.678763 -1.367332 37 1 0 -0.405902 -3.486478 -0.613675 38 1 0 -1.052401 1.228906 -1.322077 39 1 0 -2.797166 0.066006 -2.525148 40 1 0 -5.986653 -1.434886 0.949982 41 1 0 -5.197084 -0.306540 -3.121712 42 1 0 -3.540201 2.262386 2.292229 43 1 0 3.081816 -1.342846 3.205994 44 1 0 -2.693172 4.502169 -1.115203 45 1 0 5.103116 -0.938146 2.283104 46 1 0 3.092978 -0.114288 -1.422557 47 1 0 7.237104 -0.236760 1.294381 48 1 0 5.248594 0.589131 -2.431631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432256 0.000000 3 F 8.740795 4.675493 0.000000 4 O 4.603980 4.267253 6.291343 0.000000 5 N 5.065645 3.600314 6.181117 2.932996 0.000000 6 N 2.560129 5.328561 8.708096 3.119135 4.800194 7 N 5.924191 4.724373 6.524999 2.776758 1.349319 8 N 7.146109 4.941307 6.337911 4.780577 2.188195 9 N 9.347198 12.836905 15.774146 9.533062 11.073302 10 C 3.855043 2.894824 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361180 2.389481 3.834541 12 C 3.663294 2.955943 6.379401 2.404624 1.447652 13 C 5.009707 2.369991 4.134902 2.417160 2.905841 14 C 3.915605 4.097599 6.379213 2.812166 5.019345 15 C 1.747907 4.142669 7.828809 3.018106 4.299111 16 C 5.222587 1.351158 3.588585 3.733997 3.458985 17 C 6.249035 3.613811 3.609941 2.744414 3.655378 18 C 2.535926 6.249733 9.964281 4.387581 5.646040 19 C 6.528533 2.333015 2.342845 4.863911 4.498613 20 C 7.393886 4.108485 2.353237 4.132970 4.652275 21 C 5.947002 3.786426 6.064088 4.199551 1.341379 22 C 1.711330 5.999794 10.139860 5.129216 5.858996 23 C 7.487974 3.588757 1.338550 4.990483 4.983485 24 C 3.976784 7.627159 11.121973 5.182222 6.599842 25 C 7.065192 5.348267 6.575784 4.016013 2.087413 26 C 4.701655 8.713972 12.424581 6.547436 7.723607 27 C 4.970652 8.055259 11.063212 4.902527 6.682714 28 C 6.075740 9.988518 13.527977 7.469167 8.741922 29 C 6.288123 9.417416 12.283763 6.072150 7.833858 30 C 6.762370 10.309685 13.468963 7.269209 8.795551 31 C 8.187133 11.699634 14.728083 8.494197 10.032612 32 H 2.769453 2.339239 6.064690 3.302164 4.100262 33 H 3.273007 3.889417 7.435486 2.587784 2.072561 34 H 3.395234 2.302451 6.348840 3.352500 2.058586 35 H 4.378009 4.953638 6.936590 2.522886 5.184641 36 H 4.785768 3.911477 5.444613 3.097261 5.164599 37 H 3.825233 4.606204 7.062932 3.842027 5.932258 38 H 5.199057 4.597064 6.386038 0.976439 2.440791 39 H 6.456637 4.490666 4.496179 2.321715 3.855018 40 H 6.931665 2.570471 2.607491 5.836680 5.199622 41 H 8.349402 5.192342 2.596162 4.753846 5.450074 42 H 5.850919 3.408420 6.088316 4.873193 2.131038 43 H 2.446999 6.809608 11.099118 6.173011 6.681570 44 H 8.000539 6.350296 7.067641 4.610713 3.128575 45 H 4.433103 8.685811 12.660784 7.042588 7.965657 46 H 4.898826 7.437282 10.140921 3.976897 6.031647 47 H 6.776345 10.845257 14.520879 8.507268 9.645886 48 H 7.111678 9.897007 12.404822 6.229597 8.143504 6 7 8 9 10 6 N 0.000000 7 N 5.083123 0.000000 8 N 6.952927 2.253224 0.000000 9 N 7.606587 10.681216 12.678759 0.000000 10 C 3.224162 2.970454 4.485746 10.370017 0.000000 11 C 2.492986 4.448787 5.927501 10.041522 1.560074 12 C 3.572216 2.424718 3.605066 10.414108 1.545752 13 C 4.664686 3.411211 4.380833 11.812118 1.533402 14 C 3.019113 5.375732 7.006763 10.087164 2.549144 15 C 1.297660 4.884208 6.485522 8.865571 2.552638 16 C 5.515474 4.292292 4.646109 12.912475 2.575001 17 C 5.490902 3.698251 4.703226 12.204530 2.546234 18 C 1.376119 5.980591 7.747641 6.861636 4.431531 19 C 6.845328 5.212912 5.189202 14.208936 3.864438 20 C 6.825955 4.722366 5.238318 13.557948 3.841315 21 C 6.045930 2.196891 1.322757 12.266054 3.592387 22 C 2.313537 6.461608 7.933203 7.770889 4.805648 23 C 7.387936 5.367776 5.444566 14.479831 4.329657 24 C 2.451807 6.695891 8.596728 5.392258 5.540069 25 C 6.392514 1.322913 1.352326 11.723728 4.116079 26 C 3.740689 7.870507 9.662147 4.830555 6.826816 27 C 2.826854 6.505870 8.586292 4.832317 5.600726 28 C 4.874534 8.729465 10.589143 3.508877 7.925213 29 C 4.211457 7.516926 9.613662 3.510406 6.892656 30 C 5.067721 8.575608 10.571261 2.591160 7.958735 31 C 6.462399 9.707499 11.709266 1.162439 9.276173 32 H 3.327739 4.961395 6.080315 10.932578 2.142768 33 H 2.954632 2.728087 4.164347 9.436885 2.158644 34 H 4.049774 3.300329 3.916926 11.093560 2.193284 35 H 2.785947 5.282416 7.155239 9.300068 2.825147 36 H 4.056504 5.498390 6.956227 11.049933 2.763661 37 H 3.254035 6.380947 7.966992 10.131397 3.498595 38 H 3.777746 1.925353 4.054121 9.700596 1.932044 39 H 5.262233 3.551825 4.948286 11.501513 2.706501 40 H 7.577881 6.046855 5.739976 15.048879 4.727425 41 H 7.568120 5.301552 5.829072 13.968101 4.711479 42 H 6.396362 3.225999 2.151504 12.873519 4.000545 43 H 3.357286 7.318656 8.674087 7.742360 5.824549 44 H 7.096994 2.102348 2.148839 11.886260 4.950528 45 H 4.104009 8.277848 9.912207 5.632104 7.118173 46 H 2.444931 5.767761 7.928192 5.652853 4.819231 47 H 5.841527 9.676584 11.460801 3.490058 8.904359 48 H 4.841166 7.659226 9.815887 3.492966 7.220681 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901989 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824097 4.485282 17 C 3.565947 3.638284 1.396210 3.623925 4.912811 18 C 3.671426 4.438498 5.901748 4.274157 2.218382 19 C 4.436436 4.399978 2.450150 4.842504 5.822603 20 C 4.739934 4.802974 2.440806 4.679234 6.165202 21 C 4.893589 2.531436 3.603655 6.108208 5.427309 22 C 3.911266 4.569732 6.185966 4.754908 2.436670 23 C 5.068173 5.084811 2.796362 5.178941 6.523633 24 C 4.935945 5.559434 7.037308 5.324597 3.581296 25 C 5.633597 3.473873 4.211665 6.558330 6.141740 26 C 6.165642 6.695199 8.331535 6.599610 4.727127 27 C 5.214508 5.811670 7.050140 5.366782 4.117583 28 C 7.356294 7.822911 9.434297 7.673178 5.973909 29 C 6.576293 7.078739 8.319405 6.637688 5.502617 30 C 7.537835 7.995390 9.434183 7.694624 6.303147 31 C 8.912042 9.317519 10.733002 9.000078 7.713592 32 H 1.094573 2.816025 2.629855 2.151243 2.108008 33 H 2.798960 1.093128 3.462964 4.144952 2.576366 34 H 2.760912 1.090029 2.831258 4.230333 3.115534 35 H 2.163581 4.177923 3.541200 1.090941 2.740123 36 H 2.170765 4.235767 2.696346 1.093023 3.440312 37 H 2.163395 4.699188 4.010651 1.093055 2.718628 38 H 3.219037 2.407518 2.731216 3.776474 3.743812 39 H 3.754064 3.871603 2.129349 3.632914 4.938598 40 H 5.147718 5.083965 3.426217 5.620471 6.463345 41 H 5.623711 5.711584 3.426258 5.385126 7.023322 42 H 5.082387 2.871508 3.911021 6.383695 5.610262 43 H 4.945876 5.446556 7.187405 5.796307 3.496818 44 H 6.481442 4.456799 5.009821 7.273571 6.979412 45 H 6.352641 6.870057 8.599423 6.907710 4.857673 46 H 4.559835 5.213201 6.203652 4.604428 3.708129 47 H 8.296546 8.725058 10.418682 8.649054 6.871379 48 H 7.039594 7.512510 8.569099 6.966289 6.133634 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810995 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145547 2.424299 0.000000 21 C 3.731636 4.287563 6.816615 4.489383 4.968124 22 C 6.652309 7.287904 1.372822 8.004555 8.553540 23 C 2.367712 2.385564 8.641799 1.386632 1.385719 24 C 7.909678 7.790305 1.469619 9.260195 9.158664 25 C 4.868463 4.321530 7.245375 5.534894 5.046621 26 C 9.121545 9.147846 2.509727 10.486509 10.512992 27 C 8.108476 7.569856 2.479904 9.408980 8.940785 28 C 10.316316 10.141115 3.778348 11.673626 11.519064 29 C 9.428763 8.737517 3.759335 10.712039 10.097845 30 C 10.459644 9.962878 4.270504 11.781715 11.336331 31 C 11.804682 11.180040 5.699206 13.112167 12.543584 32 H 2.737064 3.848248 4.306415 3.965321 4.814158 33 H 4.134940 4.488028 3.615730 5.466169 5.743751 34 H 2.891694 4.127453 4.771045 4.169370 5.121765 35 H 4.557349 3.838210 4.084239 5.576602 4.990206 36 H 3.362630 2.994977 5.340599 4.143309 3.838144 37 H 4.538613 4.624575 4.295119 5.499219 5.569496 38 H 4.017312 2.902305 4.920625 5.072544 4.221581 39 H 3.350989 1.084197 6.601647 3.866640 2.149059 40 H 2.152548 3.865870 8.646620 1.083406 3.410364 41 H 3.841639 2.165542 8.914739 3.399808 1.084098 42 H 3.659554 4.779526 7.089171 4.344974 5.339386 43 H 7.570613 8.327179 2.219003 8.912169 9.579555 44 H 5.755363 4.870752 7.951384 6.316573 5.500912 45 H 9.244954 9.539873 2.743334 10.612690 10.879394 46 H 7.344913 6.609462 2.665950 8.600221 7.968637 47 H 11.248130 11.171504 4.654609 12.614366 12.548308 48 H 9.768564 8.819902 4.627223 10.996801 10.146672 21 22 23 24 25 21 C 0.000000 22 C 6.865381 0.000000 23 C 5.034225 8.842613 0.000000 24 C 7.809744 2.537811 9.794821 0.000000 25 C 2.087964 7.656298 5.589232 7.938330 0.000000 26 C 8.860980 3.027167 11.096151 1.402481 9.063309 27 C 7.964134 3.773348 9.752113 1.402074 7.737665 28 C 9.897153 4.409802 12.199401 2.423938 9.886080 29 C 9.100047 4.955236 10.985577 2.424430 8.681668 30 C 10.010081 5.216332 12.154651 2.801099 9.716533 31 C 11.236078 6.621419 13.424518 4.229820 10.792452 32 H 4.930144 4.212458 4.835367 5.685516 6.023396 33 H 3.204902 3.814910 6.126657 4.638929 3.869540 34 H 2.645420 4.587731 5.111641 6.034165 4.133730 35 H 6.388397 4.860802 5.730787 4.884356 6.510190 36 H 6.128445 5.779450 4.318535 6.387750 6.558244 37 H 6.990522 4.636654 5.932655 5.352277 7.578217 38 H 3.678119 5.655568 5.122436 5.609562 3.143104 39 H 4.679341 7.269674 3.373134 7.411558 4.271900 40 H 4.997375 8.505795 2.161841 9.976018 6.280271 41 H 5.756672 9.426396 2.144062 9.831599 5.516560 42 H 1.081221 6.931541 5.128269 8.198111 3.147717 43 H 7.601018 1.080641 9.813835 2.947278 8.460994 44 H 3.133524 8.476922 6.176844 8.503673 1.081383 45 H 9.019600 2.730980 11.340588 2.164019 9.448817 46 H 7.351647 4.035932 8.845508 2.145650 7.018278 47 H 10.754806 5.071000 13.190504 3.407457 10.804018 48 H 9.421849 5.897054 11.138232 3.408125 8.776153 26 27 28 29 30 26 C 0.000000 27 C 2.413789 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717669 2.451706 2.452242 1.428722 32 H 6.805449 6.136434 8.072410 7.514966 8.387778 33 H 5.721161 4.944123 6.821107 6.181696 7.024285 34 H 7.062278 6.491996 8.281291 7.799299 8.611909 35 H 6.220019 4.672140 7.159045 5.857780 7.008492 36 H 7.680640 6.352854 8.737928 7.591655 8.703943 37 H 6.509295 5.543368 7.605423 6.793248 7.734021 38 H 6.934339 5.261347 7.787778 6.336923 7.532029 39 H 8.798645 7.011766 9.683944 8.086932 9.371939 40 H 11.143498 10.233271 12.379583 11.563757 12.577487 41 H 11.211145 9.483298 12.144321 10.562395 11.853838 42 H 9.180974 8.513894 10.297797 9.705955 10.541579 43 H 2.920388 4.319163 4.255579 5.319330 5.297536 44 H 9.627804 8.152865 10.338851 8.975269 10.043335 45 H 1.085031 3.403479 2.130731 3.873243 3.388034 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084749 3.408246 2.158092 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787854 0.000000 33 H 8.341286 3.261741 0.000000 34 H 9.973341 2.603373 1.780094 0.000000 35 H 8.249934 3.058834 4.249790 4.735871 0.000000 36 H 9.982318 2.499367 4.712256 4.526213 1.776515 37 H 9.042533 2.476769 4.853557 4.871827 1.774490 38 H 8.699041 4.031752 2.587883 3.459653 3.476234 39 H 10.520362 4.305857 4.524072 4.585745 3.527392 40 H 13.934690 4.492633 6.144181 4.649091 6.449380 41 H 12.998061 5.792897 6.597537 6.122849 5.550080 42 H 11.814005 4.889321 3.590343 2.545344 6.820991 43 H 6.631970 5.145995 4.654061 5.368070 5.917942 44 H 11.022222 6.955343 4.763076 5.185873 7.106261 45 H 4.580463 6.837734 5.915761 7.074766 6.688104 46 H 4.597401 5.567262 4.465357 5.991442 3.810015 47 H 2.673269 8.950973 7.705431 9.117857 8.180171 48 H 2.674340 8.044110 6.678881 8.328806 6.072735 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977417 4.811927 0.000000 39 H 3.143789 4.689565 2.417420 0.000000 40 H 4.950465 6.148076 6.050197 4.949954 0.000000 41 H 4.505072 6.273570 4.772282 2.500857 4.298288 42 H 6.392291 7.163627 4.507820 5.346336 4.632124 43 H 6.816164 5.599036 6.648991 8.330263 9.345330 44 H 7.241571 8.324759 3.667313 4.655997 7.096523 45 H 7.994159 6.725667 7.455456 9.302799 11.180651 46 H 5.518029 4.926268 4.358719 5.995166 9.476953 47 H 9.725430 8.521554 8.815323 10.740905 13.282390 48 H 7.835212 7.203393 6.429849 8.063291 11.906416 41 42 43 44 45 41 H 0.000000 42 H 6.217347 0.000000 43 H 10.471579 7.594984 0.000000 44 H 5.780946 4.164694 9.283718 0.000000 45 H 11.649252 9.216855 2.258575 10.095921 0.000000 46 H 8.464586 7.965380 4.788837 7.408487 4.295499 47 H 13.195294 11.108183 4.705753 11.263832 2.454266 48 H 10.506695 10.117191 6.341157 8.950782 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758235 0.0626005 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7323772867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3130 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2230 2206. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 4 cycles NFock= 4 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 0.000000511 -0.000002499 -0.000001631 2 9 0.000000237 -0.000001746 -0.000000389 3 9 -0.000000474 0.000000938 0.000000150 4 8 -0.000000298 0.000001122 0.000000527 5 7 0.000000027 -0.000000805 0.000002433 6 7 -0.000000027 -0.000000353 -0.000000935 7 7 -0.000000271 0.000000461 0.000002968 8 7 -0.000000014 -0.000000966 0.000003939 9 7 -0.000000317 0.000001861 -0.000000516 10 6 -0.000000270 -0.000000153 0.000000293 11 6 0.000000139 -0.000000251 -0.000001289 12 6 0.000000149 -0.000001212 0.000000925 13 6 -0.000000188 0.000000295 0.000000083 14 6 -0.000000070 0.000000874 -0.000002015 15 6 0.000000223 -0.000000583 -0.000001329 16 6 0.000000509 -0.000000462 -0.000000157 17 6 -0.000000038 0.000001447 0.000000731 18 6 0.000000497 -0.000000837 -0.000001313 19 6 -0.000000064 -0.000000446 -0.000000049 20 6 -0.000000263 0.000001745 0.000000297 21 6 0.000000160 -0.000001364 0.000002985 22 6 0.000000407 -0.000001917 -0.000001577 23 6 0.000000027 0.000000759 0.000000444 24 6 0.000000256 -0.000000369 -0.000000953 25 6 -0.000000181 0.000000293 0.000003731 26 6 -0.000000019 -0.000000868 -0.000001521 27 6 -0.000000246 0.000000769 -0.000000414 28 6 -0.000000123 -0.000000485 -0.000000963 29 6 -0.000000331 0.000001463 -0.000000677 30 6 0.000000013 0.000000852 -0.000000780 31 6 -0.000000089 0.000001428 -0.000000628 32 1 0.000000341 -0.000001065 -0.000001504 33 1 0.000000149 -0.000001026 0.000001060 34 1 0.000000327 -0.000001823 0.000000775 35 1 -0.000000210 0.000001475 -0.000001803 36 1 -0.000000082 0.000001125 -0.000002046 37 1 0.000000073 0.000000508 -0.000003060 38 1 -0.000000254 0.000001134 0.000001378 39 1 -0.000000473 0.000002157 0.000000566 40 1 0.000000231 -0.000001140 -0.000000188 41 1 -0.000000516 0.000002603 0.000000630 42 1 0.000000316 -0.000002216 0.000002708 43 1 0.000000578 -0.000002774 -0.000001638 44 1 -0.000000413 0.000000927 0.000004618 45 1 0.000000440 -0.000001821 -0.000001636 46 1 -0.000000215 0.000001402 -0.000000600 47 1 0.000000258 -0.000000866 -0.000001301 48 1 -0.000000418 0.000002407 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004618 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000074 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= -2.73D-12 DEPred=-1.96D-11 R= 1.39D-01 Trust test= 1.39D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-8.29556641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36467 0.63533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 0.00000 -0.00000 2.55553 R15 2.19669 0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 0.00000 -0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63601 -0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.597309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709267 2.571369 2 9 0 -3.564335 -1.101376 1.742724 3 9 0 -7.000654 -1.092421 -1.427744 4 8 0 -0.861639 0.273330 -1.259786 5 7 0 -2.120098 2.033937 0.719862 6 7 0 1.546554 -1.026233 0.237136 7 7 0 -1.816557 2.732716 -0.393795 8 7 0 -3.499022 3.732983 0.722356 9 7 0 8.638070 0.955697 -1.671400 10 6 0 -1.551098 -0.214864 -0.139024 11 6 0 -0.886723 -1.567966 0.262915 12 6 0 -1.421554 0.801593 1.018293 13 6 0 -3.028170 -0.455074 -0.473507 14 6 0 -0.802803 -2.519054 -0.932057 15 6 0 0.476094 -1.389255 0.874514 16 6 0 -3.962145 -0.883084 0.470040 17 6 0 -3.505824 -0.255421 -1.770191 18 6 0 2.646859 -0.972231 1.061829 19 6 0 -5.298109 -1.104224 0.181641 20 6 0 -4.838131 -0.464456 -2.111031 21 6 0 -3.125344 2.640824 1.368295 22 6 0 2.399015 -1.310563 2.369019 23 6 0 -5.713730 -0.885737 -1.123070 24 6 0 3.941207 -0.567678 0.495452 25 6 0 -2.673262 3.739745 -0.348559 26 6 0 5.121323 -0.598927 1.252620 27 6 0 4.005406 -0.136993 -0.837289 28 6 0 6.329461 -0.207901 0.701064 29 6 0 5.208889 0.255674 -1.400052 30 6 0 6.380262 0.223335 -0.632141 31 6 0 7.625030 0.627057 -1.205559 32 1 0 -1.531941 -2.012255 1.027371 33 1 0 -0.362457 1.029548 1.164171 34 1 0 -1.834805 0.404889 1.945662 35 1 0 -0.143714 -2.105457 -1.696708 36 1 0 -1.792611 -2.678749 -1.367345 37 1 0 -0.405886 -3.486460 -0.613699 38 1 0 -1.052405 1.228925 -1.322060 39 1 0 -2.797164 0.066030 -2.525144 40 1 0 -5.986652 -1.434903 0.949969 41 1 0 -5.197080 -0.306520 -3.121714 42 1 0 -3.540228 2.262359 2.292240 43 1 0 3.081814 -1.342830 3.205994 44 1 0 -2.693199 4.502176 -1.115169 45 1 0 5.103103 -0.938044 2.283135 46 1 0 3.093004 -0.114387 -1.422592 47 1 0 7.237094 -0.236681 1.294407 48 1 0 5.248625 0.589011 -2.431670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432253 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603972 4.267252 6.291342 0.000000 5 N 5.065631 3.600313 6.181113 2.932995 0.000000 6 N 2.560129 5.328567 8.708099 3.119140 4.800208 7 N 5.924177 4.724373 6.524997 2.776758 1.349319 8 N 7.146097 4.941300 6.337892 4.780573 2.188195 9 N 9.347200 12.836919 15.774152 9.533076 11.073342 10 C 3.855035 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361181 2.389480 3.834542 12 C 3.663281 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915612 4.097600 6.379212 2.812165 5.019345 15 C 1.747908 4.142671 7.828810 3.018105 4.299113 16 C 5.222584 1.351158 3.588585 3.733996 3.458983 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249738 9.964283 4.387582 5.646049 19 C 6.528531 2.333015 2.342845 4.863911 4.498610 20 C 7.393883 4.108485 2.353237 4.132969 4.652271 21 C 5.946990 3.786419 6.064073 4.199547 1.341379 22 C 1.711330 5.999795 10.139860 5.129211 5.858991 23 C 7.487972 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627167 11.121976 5.182228 6.599861 25 C 7.065179 5.348264 6.575773 4.016011 2.087414 26 C 4.701655 8.713972 12.424581 6.547431 7.723598 27 C 4.970653 8.055277 11.063220 4.902550 6.682773 28 C 6.075740 9.988521 13.527978 7.469166 8.741924 29 C 6.288124 9.417434 12.283772 6.072174 7.833919 30 C 6.762371 10.309697 13.468969 7.269221 8.795584 31 C 8.187134 11.699647 14.728089 8.494211 10.032650 32 H 2.769453 2.339243 6.064694 3.302164 4.100263 33 H 3.272993 3.889419 7.435485 2.587782 2.072561 34 H 3.395221 2.302453 6.348842 3.352500 2.058586 35 H 4.378017 4.953637 6.936585 2.522884 5.184639 36 H 4.785773 3.911476 5.444612 3.097264 5.164600 37 H 3.825246 4.606208 7.062936 3.842025 5.932258 38 H 5.199045 4.597063 6.386038 0.976439 2.440790 39 H 6.456632 4.490666 4.496179 2.321715 3.855015 40 H 6.931664 2.570471 2.607492 5.836679 5.199619 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850908 3.408410 6.088298 4.873189 2.131038 43 H 2.446998 6.809608 11.099117 6.173005 6.681564 44 H 8.000526 6.350293 7.067630 4.610712 3.128576 45 H 4.433103 8.685804 12.660781 7.042575 7.965621 46 H 4.898828 7.437307 10.140933 3.976938 6.031736 47 H 6.776344 10.845255 14.520877 8.507262 9.645872 48 H 7.111679 9.897031 12.404834 6.229630 8.143588 6 7 8 9 10 6 N 0.000000 7 N 5.083138 0.000000 8 N 6.952943 2.253224 0.000000 9 N 7.606587 10.681259 12.678817 0.000000 10 C 3.224169 2.970455 4.485742 10.370031 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572229 2.424718 3.605066 10.414137 1.545752 13 C 4.664690 3.411211 4.380823 11.812129 1.533402 14 C 3.019106 5.375733 7.006757 10.087150 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292292 4.646097 12.912487 2.575000 17 C 5.490905 3.698250 4.703212 12.204538 2.546233 18 C 1.376119 5.980598 7.747654 6.861637 4.431534 19 C 6.845332 5.212911 5.189186 14.208945 3.864438 20 C 6.825957 4.722364 5.238300 13.557954 3.841314 21 C 6.045945 2.196891 1.322757 12.266104 3.592383 22 C 2.313537 6.461601 7.933202 7.770890 4.805645 23 C 7.387938 5.367775 5.444548 14.479839 4.329657 24 C 2.451807 6.695909 8.596754 5.392259 5.540076 25 C 6.392530 1.322913 1.352326 11.723782 4.116077 26 C 3.740691 7.870496 9.662141 4.830555 6.826813 27 C 2.826852 6.505933 8.586364 4.832317 5.600748 28 C 4.874535 8.729465 10.589151 3.508878 7.925213 29 C 4.211456 7.516992 9.613741 3.510406 6.892678 30 C 5.067721 8.575642 10.571308 2.591160 7.958747 31 C 6.462399 9.707539 11.709320 1.162439 9.276187 32 H 3.327738 4.961398 6.080313 10.932577 2.142769 33 H 2.954650 2.728085 4.164349 9.436918 2.158644 34 H 4.049785 3.300329 3.916926 11.093586 2.193285 35 H 2.785944 5.282414 7.155232 9.300056 2.825146 36 H 4.056500 5.498393 6.956220 11.049921 2.763662 37 H 3.254022 6.380948 7.966988 10.131369 3.498595 38 H 3.777754 1.925354 4.054118 9.700619 1.932045 39 H 5.262235 3.551824 4.948273 11.501520 2.706502 40 H 7.577885 6.046854 5.739961 15.048888 4.727424 41 H 7.568122 5.301550 5.829052 13.968106 4.711478 42 H 6.396378 3.225999 2.151504 12.873569 4.000540 43 H 3.357286 7.318647 8.674085 7.742363 5.824545 44 H 7.097010 2.102349 2.148838 11.886318 4.950528 45 H 4.104013 8.277809 9.912168 5.632104 7.118161 46 H 2.444928 5.767860 7.928296 5.652853 4.819266 47 H 5.841529 9.676567 11.460789 3.490059 8.904354 48 H 4.841164 7.659321 9.815996 3.492966 7.220711 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485284 17 C 3.565947 3.638283 1.396210 3.623924 4.912811 18 C 3.671426 4.438506 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822605 20 C 4.739934 4.802973 2.440806 4.679234 6.165202 21 C 4.893587 2.531437 3.603645 6.108203 5.427311 22 C 3.911266 4.569727 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523633 24 C 4.935945 5.559448 7.037313 5.324591 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165644 6.695192 8.331533 6.599618 4.727128 27 C 5.214505 5.811715 7.050156 5.366756 4.117582 28 C 7.356295 7.822912 9.434298 7.673181 5.973910 29 C 6.576291 7.078784 8.319422 6.637662 5.502616 30 C 7.537835 7.995414 9.434193 7.694613 6.303147 31 C 8.912041 9.317546 10.733013 9.000065 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743810 39 H 3.754064 3.871602 2.129349 3.632913 4.938597 40 H 5.147720 5.083965 3.426217 5.620471 6.463347 41 H 5.623712 5.711582 3.426257 5.385125 7.023322 42 H 5.082385 2.871508 3.911011 6.383690 5.610266 43 H 4.945876 5.446550 7.187402 5.796311 3.496818 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352645 6.870029 8.599414 6.907732 4.857676 46 H 4.559831 5.213269 6.203677 4.604385 3.708127 47 H 8.296548 8.725047 10.418679 8.649064 6.871380 48 H 7.039590 7.512571 8.569121 6.966253 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731625 4.287551 6.816628 4.489370 4.968110 22 C 6.652308 7.287901 1.372822 8.004555 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909683 7.790308 1.469619 9.260200 9.158667 25 C 4.868457 4.321522 7.245385 5.534887 5.046610 26 C 9.121544 9.147844 2.509727 10.486509 10.512990 27 C 8.108491 7.569869 2.479904 9.408993 8.940794 28 C 10.316317 10.141114 3.778347 11.673627 11.519063 29 C 9.428779 8.737530 3.759335 10.712052 10.097856 30 C 10.459653 9.962884 4.270504 11.781723 11.336336 31 C 11.804693 11.180048 5.699206 13.112176 12.543590 32 H 2.737067 3.848251 4.306414 3.965325 4.814161 33 H 4.134940 4.488026 3.615741 5.466169 5.743749 34 H 2.891696 4.127454 4.771052 4.169372 5.121766 35 H 4.557346 3.838204 4.084241 5.576598 4.990200 36 H 3.362629 2.994979 5.340597 4.143308 3.838145 37 H 4.538616 4.624576 4.295112 5.499223 5.569498 38 H 4.017311 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659541 4.779513 7.089185 4.344957 5.339370 43 H 7.570612 8.327175 2.219003 8.912168 9.579553 44 H 5.755358 4.870744 7.951394 6.316565 5.500901 45 H 9.244947 9.539866 2.743335 10.612685 10.879389 46 H 7.344936 6.609482 2.665950 8.600240 7.968652 47 H 11.248128 11.171500 4.654609 12.614364 12.548305 48 H 9.768585 8.819920 4.627223 10.996819 10.146686 21 22 23 24 25 21 C 0.000000 22 C 6.865379 0.000000 23 C 5.034210 8.842612 0.000000 24 C 7.809768 2.537811 9.794824 0.000000 25 C 2.087964 7.656293 5.589221 7.938353 0.000000 26 C 8.860975 3.027166 11.096150 1.402481 9.063300 27 C 7.964199 3.773350 9.752123 1.402074 7.737736 28 C 9.897159 4.409801 12.199401 2.423938 9.886084 29 C 9.100116 4.955238 10.985588 2.424430 8.681745 30 C 10.010122 5.216333 12.154658 2.801100 9.716576 31 C 11.236125 6.621421 13.424525 4.229821 10.792502 32 H 4.930142 4.212458 4.835370 5.685515 6.023396 33 H 3.204905 3.814905 6.126656 4.638948 3.869540 34 H 2.645420 4.587726 5.111643 6.034178 4.133730 35 H 6.388391 4.860808 5.730782 4.884353 6.510184 36 H 6.128439 5.779452 4.318535 6.387746 6.558242 37 H 6.990519 4.636658 5.932658 5.352263 7.578215 38 H 3.678116 5.655560 5.122435 5.609572 3.143103 39 H 4.679331 7.269670 3.373134 7.411560 4.271892 40 H 4.997362 8.505796 2.161842 9.976023 6.280263 41 H 5.756658 9.426394 2.144062 9.831601 5.516548 42 H 1.081221 6.931542 5.128251 8.198136 3.147717 43 H 7.601016 1.080641 9.813834 2.947279 8.460988 44 H 3.133524 8.476918 6.176834 8.503697 1.081383 45 H 9.019565 2.730978 11.340584 2.164020 9.448776 46 H 7.351741 4.035935 8.845523 2.145650 7.018384 47 H 10.754795 5.070999 13.190501 3.407457 10.804003 48 H 9.421943 5.897056 11.138247 3.408125 8.776262 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411092 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136430 8.072410 7.514962 8.387776 33 H 5.721153 4.944177 6.821109 6.181748 7.024313 34 H 7.062271 6.492035 8.281291 7.799339 8.611931 35 H 6.220030 4.672114 7.159052 5.857755 7.008483 36 H 7.680648 6.352833 8.737932 7.591633 8.703934 37 H 6.509303 5.543322 7.605422 6.793203 7.733998 38 H 6.934331 5.261387 7.787776 6.336963 7.532048 39 H 8.798642 7.011778 9.683943 8.086945 9.371945 40 H 11.143498 10.233283 12.379585 11.563770 12.577495 41 H 11.211143 9.483306 12.144320 10.562403 11.853842 42 H 9.180972 8.513956 10.297806 9.706022 10.541620 43 H 2.920386 4.319167 4.255578 5.319334 5.297538 44 H 9.627794 8.152939 10.338855 8.975351 10.043380 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341317 3.261744 0.000000 34 H 9.973366 2.603377 1.780094 0.000000 35 H 8.249923 3.058834 4.249792 4.735872 0.000000 36 H 9.982308 2.499366 4.712258 4.526215 1.776515 37 H 9.042506 2.476770 4.853559 4.871831 1.774490 38 H 8.699063 4.031753 2.587880 3.459652 3.476231 39 H 10.520369 4.305859 4.524070 4.585746 3.527386 40 H 13.934699 4.492636 6.144181 4.649093 6.449377 41 H 12.998065 5.792900 6.597535 6.122850 5.550074 42 H 11.814051 4.889319 3.590347 2.545345 6.820985 43 H 6.631973 5.145995 4.654054 5.368063 5.917949 44 H 11.022275 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837739 5.915728 7.074738 6.688130 46 H 4.597401 5.567256 4.465439 5.991502 3.809966 47 H 2.673269 8.950975 7.705419 9.117845 8.180185 48 H 2.674340 8.044104 6.678951 8.328860 6.072696 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143793 4.689565 2.417420 0.000000 40 H 4.950463 6.148080 6.050197 4.949954 0.000000 41 H 4.505074 6.273572 4.772282 2.500857 4.298288 42 H 6.392283 7.163624 4.507817 5.346326 4.632108 43 H 6.816167 5.599041 6.648982 8.330259 9.345330 44 H 7.241570 8.324757 3.667312 4.655989 7.096516 45 H 7.994180 6.725699 7.455432 9.302791 11.180646 46 H 5.517992 4.926197 4.358786 5.995186 9.476970 47 H 9.725441 8.521565 8.815311 10.740900 13.282388 48 H 7.835179 7.203330 6.429907 8.063309 11.906433 41 42 43 44 45 41 H 0.000000 42 H 6.217331 0.000000 43 H 10.471576 7.594984 0.000000 44 H 5.780934 4.164694 9.283712 0.000000 45 H 11.649248 9.216823 2.258568 10.095879 0.000000 46 H 8.464598 7.965468 4.788842 7.408597 4.295500 47 H 13.195290 11.108175 4.705750 11.263816 2.454264 48 H 10.506706 10.117280 6.341162 8.950899 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320665900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 100. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2228 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 100. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 3122 1894. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000479 -0.000002320 -0.000001596 2 9 0.000000333 -0.000001739 -0.000000359 3 9 -0.000000184 0.000000985 0.000000254 4 8 -0.000000226 0.000001104 0.000000466 5 7 0.000000094 -0.000000799 0.000002224 6 7 0.000000134 -0.000000130 -0.000001091 7 7 -0.000000207 0.000000254 0.000002882 8 7 -0.000000024 -0.000000749 0.000003968 9 7 -0.000000310 0.000001869 -0.000000485 10 6 0.000000022 0.000000061 0.000000120 11 6 0.000000098 -0.000000274 -0.000001172 12 6 0.000000114 -0.000000971 0.000001040 13 6 -0.000000062 0.000000283 0.000000170 14 6 -0.000000044 0.000000777 -0.000002071 15 6 0.000000206 -0.000000818 -0.000001245 16 6 0.000000103 -0.000000631 -0.000000003 17 6 -0.000000303 0.000001441 0.000000398 18 6 0.000000185 -0.000000888 -0.000001254 19 6 0.000000097 -0.000000399 -0.000000028 20 6 -0.000000329 0.000001691 0.000000467 21 6 0.000000131 -0.000001410 0.000003002 22 6 0.000000468 -0.000002053 -0.000001528 23 6 -0.000000164 0.000000765 0.000000179 24 6 0.000000055 -0.000000299 -0.000001117 25 6 -0.000000245 0.000000189 0.000003948 26 6 0.000000237 -0.000000953 -0.000001289 27 6 -0.000000134 0.000000915 -0.000000704 28 6 0.000000158 -0.000000388 -0.000001150 29 6 -0.000000277 0.000001468 -0.000000543 30 6 -0.000000133 0.000000819 -0.000000771 31 6 -0.000000195 0.000001395 -0.000000622 32 1 0.000000242 -0.000001007 -0.000001491 33 1 0.000000149 -0.000001092 0.000001075 34 1 0.000000301 -0.000001871 0.000000756 35 1 -0.000000188 0.000001521 -0.000001807 36 1 -0.000000121 0.000001148 -0.000002052 37 1 0.000000042 0.000000522 -0.000003007 38 1 -0.000000267 0.000001114 0.000001378 39 1 -0.000000416 0.000002150 0.000000611 40 1 0.000000210 -0.000001129 -0.000000229 41 1 -0.000000501 0.000002592 0.000000668 42 1 0.000000267 -0.000002256 0.000002750 43 1 0.000000586 -0.000002793 -0.000001644 44 1 -0.000000368 0.000000866 0.000004613 45 1 0.000000414 -0.000001880 -0.000001609 46 1 -0.000000221 0.000001401 -0.000000521 47 1 0.000000224 -0.000000891 -0.000001330 48 1 -0.000000426 0.000002410 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004613 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000013 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 3.14D-11 DEPred=-3.60D-11 R=-8.72D-01 Trust test=-8.72D-01 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.93686951D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83606 0.16394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 -0.00000 0.00000 0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 -0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 -0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 -0.00000 0.00000 0.00000 2.64754 R50 2.05010 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1.92752 A55 2.14395 0.00000 -0.00000 0.00000 0.00000 2.14395 A56 2.21168 0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 -0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 -0.00000 0.00000 -0.00000 0.00000 2.10757 A59 2.25335 0.00000 -0.00000 0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 -0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 0.00000 -0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 -0.00000 0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 -0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 -0.00000 0.00000 2.00282 A67 2.12281 -0.00000 -0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 -0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 -0.00000 0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 -0.00000 0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 -0.00000 0.00000 2.07294 A72 2.10944 0.00000 -0.00000 0.00000 -0.00000 2.10944 A73 2.07260 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0.00000 0.00000 -0.72375 D7 1.39851 0.00000 -0.00000 0.00000 0.00000 1.39851 D8 3.10329 0.00000 0.00000 -0.00000 0.00000 3.10329 D9 0.00094 0.00000 -0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 0.00000 0.00000 -0.00000 0.00000 -0.98961 D11 1.09528 -0.00000 0.00000 -0.00000 0.00000 1.09528 D12 -3.12681 0.00000 0.00000 -0.00000 0.00000 -3.12681 D13 2.10344 0.00000 0.00000 -0.00000 0.00000 2.10345 D14 -2.09486 -0.00000 0.00000 -0.00000 0.00000 -2.09485 D15 -0.03376 0.00000 0.00000 -0.00000 0.00000 -0.03375 D16 -0.00620 -0.00000 -0.00000 0.00000 0.00000 -0.00619 D17 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D18 -3.10328 -0.00000 -0.00000 0.00000 -0.00000 -3.10328 D19 0.04556 -0.00000 -0.00000 0.00000 -0.00000 0.04556 D20 -0.00668 0.00000 0.00000 -0.00000 0.00000 -0.00668 D21 -3.12327 0.00000 0.00000 -0.00000 0.00000 -3.12327 D22 0.00322 0.00000 -0.00000 -0.00000 -0.00000 0.00322 D23 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D24 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D27 -3.14083 -0.00000 0.00000 -0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 -0.00000 0.00000 0.00000 -0.00821 D29 3.13856 -0.00000 -0.00000 0.00000 0.00000 3.13856 D30 -0.91556 0.00000 0.00000 0.00000 0.00000 -0.91555 D31 1.25025 -0.00000 0.00000 0.00000 0.00000 1.25025 D32 -2.98393 0.00000 0.00000 0.00000 0.00000 -2.98393 D33 -2.98616 0.00000 0.00000 0.00000 0.00000 -2.98615 D34 -0.82035 0.00000 0.00000 0.00000 0.00000 -0.82035 D35 1.22865 0.00000 0.00000 0.00000 0.00000 1.22866 D36 1.18097 0.00000 0.00000 0.00000 0.00000 1.18097 D37 -2.93641 -0.00000 0.00000 0.00000 0.00000 -2.93641 D38 -0.88741 0.00000 0.00000 0.00000 0.00000 -0.88741 D39 1.16969 -0.00000 -0.00000 -0.00000 -0.00000 1.16969 D40 -0.91474 0.00000 -0.00000 -0.00000 -0.00000 -0.91474 D41 -3.01566 0.00000 -0.00000 -0.00000 -0.00000 -3.01566 D42 -3.06226 -0.00000 -0.00000 -0.00000 -0.00000 -3.06226 D43 1.13650 -0.00000 -0.00000 -0.00000 -0.00000 1.13650 D44 -0.96442 -0.00000 -0.00000 -0.00000 -0.00000 -0.96442 D45 -0.95673 -0.00000 -0.00000 -0.00000 -0.00000 -0.95674 D46 -3.04116 -0.00000 -0.00000 -0.00000 -0.00000 -3.04116 D47 1.14110 -0.00000 -0.00000 -0.00000 -0.00000 1.14110 D48 -3.09023 0.00000 -0.00000 0.00000 -0.00000 -3.09023 D49 0.05674 0.00000 0.00000 -0.00000 -0.00000 0.05674 D50 1.13269 0.00000 -0.00000 -0.00000 -0.00000 1.13269 D51 -2.00353 0.00000 -0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 -0.00000 0.00000 -0.00000 0.00000 -0.97995 D53 2.16702 0.00000 0.00000 -0.00000 0.00000 2.16703 D54 1.12570 0.00000 0.00000 0.00000 0.00000 1.12570 D55 -0.97618 0.00000 0.00000 0.00000 0.00000 -0.97618 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.06771 -0.00000 0.00000 0.00000 0.00000 -1.06771 D58 3.11360 -0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02361 -0.00000 0.00000 0.00000 0.00000 1.02361 D60 -3.11752 0.00000 0.00000 0.00000 0.00000 -3.11752 D61 1.06379 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0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 -0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 -0.00000 0.00000 0.00000 3.13241 D84 -0.00817 -0.00000 -0.00000 0.00000 0.00000 -0.00817 D85 0.00175 -0.00000 -0.00000 0.00000 0.00000 0.00175 D86 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D87 3.13901 -0.00000 -0.00000 -0.00000 -0.00000 3.13901 D88 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D89 -3.04734 0.00000 0.00001 -0.00000 0.00000 -3.04733 D90 0.09484 0.00000 0.00001 -0.00000 0.00000 0.09484 D91 0.09875 0.00000 0.00001 -0.00000 0.00001 0.09875 D92 -3.04226 0.00000 0.00001 -0.00000 0.00001 -3.04226 D93 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D100 3.13818 -0.00000 -0.00000 0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D102 0.01225 0.00000 0.00000 -0.00000 0.00000 0.01225 D103 0.00435 0.00000 0.00000 -0.00000 0.00000 0.00435 D104 -3.12992 0.00000 0.00000 -0.00000 0.00000 -3.12992 D105 3.13753 -0.00000 -0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 -0.00000 0.00000 -0.00000 -0.00350 D108 3.14008 0.00000 -0.00000 0.00000 -0.00000 3.14008 D109 -0.00224 0.00000 -0.00000 0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 -0.00000 0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 -0.00000 0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 -0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D124 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.465969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709279 2.571367 2 9 0 -3.564333 -1.101372 1.742726 3 9 0 -7.000657 -1.092417 -1.427736 4 8 0 -0.861640 0.273323 -1.259790 5 7 0 -2.120091 2.033937 0.719856 6 7 0 1.546552 -1.026235 0.237137 7 7 0 -1.816549 2.732712 -0.393803 8 7 0 -3.499010 3.732987 0.722349 9 7 0 8.638065 0.955715 -1.671394 10 6 0 -1.551097 -0.214868 -0.139026 11 6 0 -0.886725 -1.567969 0.262915 12 6 0 -1.421550 0.801591 1.018289 13 6 0 -3.028170 -0.455075 -0.473507 14 6 0 -0.802806 -2.519059 -0.932056 15 6 0 0.476092 -1.389261 0.874513 16 6 0 -3.962145 -0.883082 0.470043 17 6 0 -3.505826 -0.255425 -1.770190 18 6 0 2.646858 -0.972235 1.061829 19 6 0 -5.298109 -1.104220 0.181647 20 6 0 -4.838134 -0.464458 -2.111027 21 6 0 -3.125333 2.640828 1.368290 22 6 0 2.399014 -1.310572 2.369018 23 6 0 -5.713733 -0.885735 -1.123064 24 6 0 3.941204 -0.567678 0.495453 25 6 0 -2.673252 3.739744 -0.348568 26 6 0 5.121322 -0.598934 1.252619 27 6 0 4.005402 -0.136981 -0.837285 28 6 0 6.329459 -0.207904 0.701065 29 6 0 5.208883 0.255689 -1.400045 30 6 0 6.380258 0.223344 -0.632137 31 6 0 7.625025 0.627071 -1.205554 32 1 0 -1.531943 -2.012256 1.027372 33 1 0 -0.362452 1.029544 1.164165 34 1 0 -1.834801 0.404890 1.945659 35 1 0 -0.143716 -2.105465 -1.696707 36 1 0 -1.792614 -2.678753 -1.367344 37 1 0 -0.405891 -3.486466 -0.613696 38 1 0 -1.052403 1.228919 -1.322065 39 1 0 -2.797167 0.066024 -2.525145 40 1 0 -5.986652 -1.434896 0.949976 41 1 0 -5.197084 -0.306522 -3.121711 42 1 0 -3.540218 2.262367 2.292236 43 1 0 3.081814 -1.342841 3.205992 44 1 0 -2.693187 4.502174 -1.115179 45 1 0 5.103103 -0.938061 2.283130 46 1 0 3.092999 -0.114370 -1.422586 47 1 0 7.237093 -0.236689 1.294406 48 1 0 5.248617 0.589036 -2.431661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432253 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603976 4.267253 6.291342 0.000000 5 N 5.065637 3.600314 6.181114 2.932995 0.000000 6 N 2.560129 5.328564 8.708098 3.119139 4.800202 7 N 5.924183 4.724374 6.524998 2.776758 1.349319 8 N 7.146103 4.941302 6.337896 4.780573 2.188195 9 N 9.347199 12.836913 15.774151 9.533072 11.073326 10 C 3.855038 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663286 2.955943 6.379400 2.404623 1.447652 13 C 5.009704 2.369991 4.134902 2.417160 2.905840 14 C 3.915609 4.097600 6.379214 2.812165 5.019345 15 C 1.747907 4.142670 7.828809 3.018106 4.299112 16 C 5.222584 1.351158 3.588586 3.733996 3.458984 17 C 6.249032 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249735 9.964282 4.387583 5.646044 19 C 6.528531 2.333015 2.342845 4.863911 4.498611 20 C 7.393883 4.108485 2.353237 4.132969 4.652272 21 C 5.946995 3.786421 6.064076 4.199547 1.341379 22 C 1.711330 5.999793 10.139860 5.129214 5.858991 23 C 7.487972 3.588757 1.338551 4.990482 4.983483 24 C 3.976784 7.627163 11.121976 5.182227 6.599852 25 C 7.065185 5.348266 6.575776 4.016011 2.087414 26 C 4.701655 8.713969 12.424581 6.547432 7.723593 27 C 4.970653 8.055271 11.063220 4.902546 6.682756 28 C 6.075740 9.988517 13.527977 7.469166 8.741916 29 C 6.288124 9.417428 12.283771 6.072169 7.833901 30 C 6.762370 10.309692 13.468968 7.269218 8.795570 31 C 8.187134 11.699641 14.728088 8.494207 10.032634 32 H 2.769452 2.339242 6.064693 3.302164 4.100264 33 H 3.273000 3.889419 7.435485 2.587782 2.072561 34 H 3.395226 2.302452 6.348842 3.352500 2.058586 35 H 4.378015 4.953638 6.936589 2.522884 5.184639 36 H 4.785770 3.911478 5.444615 3.097262 5.164600 37 H 3.825240 4.606208 7.062937 3.842025 5.932258 38 H 5.199050 4.597064 6.386039 0.976439 2.440789 39 H 6.456634 4.490666 4.496179 2.321715 3.855015 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349400 5.192342 2.596162 4.753845 5.450071 42 H 5.850913 3.408413 6.088301 4.873189 2.131038 43 H 2.446998 6.809605 11.099116 6.173008 6.681565 44 H 8.000532 6.350295 7.067633 4.610712 3.128576 45 H 4.433103 8.685802 12.660781 7.042577 7.965621 46 H 4.898828 7.437301 10.140932 3.976930 6.031715 47 H 6.776344 10.845252 14.520877 8.507262 9.645867 48 H 7.111679 9.897024 12.404833 6.229623 8.143565 6 7 8 9 10 6 N 0.000000 7 N 5.083131 0.000000 8 N 6.952936 2.253224 0.000000 9 N 7.606587 10.681241 12.678794 0.000000 10 C 3.224166 2.970455 4.485743 10.370026 0.000000 11 C 2.492986 4.448788 5.927500 10.041521 1.560074 12 C 3.572223 2.424718 3.605066 10.414124 1.545752 13 C 4.664689 3.411212 4.380825 11.812125 1.533402 14 C 3.019109 5.375733 7.006758 10.087156 2.549144 15 C 1.297660 4.884209 6.485523 8.865571 2.552638 16 C 5.515477 4.292293 4.646100 12.912482 2.575000 17 C 5.490905 3.698251 4.703214 12.204536 2.546234 18 C 1.376119 5.980594 7.747648 6.861637 4.431533 19 C 6.845331 5.212912 5.189190 14.208942 3.864438 20 C 6.825957 4.722365 5.238303 13.557954 3.841314 21 C 6.045939 2.196891 1.322757 12.266084 3.592384 22 C 2.313537 6.461602 7.933202 7.770890 4.805646 23 C 7.387938 5.367776 5.444551 14.479837 4.329657 24 C 2.451807 6.695900 8.596743 5.392259 5.540074 25 C 6.392523 1.322913 1.352326 11.723760 4.116078 26 C 3.740690 7.870491 9.662135 4.830555 6.826812 27 C 2.826852 6.505915 8.586344 4.832317 5.600742 28 C 4.874535 8.729457 10.589140 3.508878 7.925211 29 C 4.211456 7.516972 9.613717 3.510406 6.892672 30 C 5.067721 8.575627 10.571289 2.591161 7.958743 31 C 6.462399 9.707522 11.709298 1.162439 9.276182 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954642 2.728085 4.164349 9.436904 2.158644 34 H 4.049780 3.300329 3.916926 11.093574 2.193285 35 H 2.785946 5.282414 7.155233 9.300061 2.825146 36 H 4.056502 5.498392 6.956222 11.049926 2.763662 37 H 3.254027 6.380948 7.966989 10.131379 3.498595 38 H 3.777751 1.925353 4.054118 9.700610 1.932044 39 H 5.262235 3.551824 4.948274 11.501520 2.706502 40 H 7.577883 6.046855 5.739964 15.048885 4.727424 41 H 7.568122 5.301551 5.829055 13.968107 4.711478 42 H 6.396371 3.225999 2.151504 12.873549 4.000541 43 H 3.357286 7.318650 8.674086 7.742362 5.824546 44 H 7.097003 2.102349 2.148838 11.886295 4.950528 45 H 4.104012 8.277810 9.912168 5.632104 7.118162 46 H 2.444928 5.767837 7.928271 5.652853 4.819259 47 H 5.841529 9.676562 11.460781 3.490059 8.904353 48 H 4.841164 7.659295 9.815966 3.492966 7.220703 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485283 17 C 3.565947 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438502 5.901750 4.274157 2.218382 19 C 4.436438 4.399977 2.450151 4.842505 5.822604 20 C 4.739934 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603647 6.108205 5.427310 22 C 3.911266 4.569728 6.185964 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935945 5.559441 7.037311 5.324594 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141741 26 C 6.165644 6.695188 8.331532 6.599619 4.727127 27 C 5.214506 5.811701 7.050153 5.366762 4.117582 28 C 7.356295 7.822906 9.434296 7.673182 5.973909 29 C 6.576291 7.078770 8.319418 6.637669 5.502616 30 C 7.537835 7.995404 9.434190 7.694617 6.303147 31 C 8.912042 9.317534 10.733010 9.000070 7.713592 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144953 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620473 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911012 6.383692 5.610264 43 H 4.945876 5.446551 7.187402 5.796309 3.496818 44 H 6.481442 4.456799 5.009818 7.273568 6.979413 45 H 6.352645 6.870030 8.599414 6.907730 4.857675 46 H 4.559832 5.213253 6.203672 4.604394 3.708127 47 H 8.296548 8.725043 10.418678 8.649065 6.871380 48 H 7.039591 7.512554 8.569116 6.966261 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145548 2.424299 0.000000 21 C 3.731628 4.287553 6.816622 4.489372 4.968112 22 C 6.652307 7.287902 1.372822 8.004554 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909681 7.790308 1.469619 9.260198 9.158667 25 C 4.868459 4.321524 7.245380 5.534889 5.046612 26 C 9.121542 9.147844 2.509726 10.486507 10.512990 27 C 8.108487 7.569867 2.479904 9.408990 8.940794 28 C 10.316315 10.141114 3.778347 11.673625 11.519064 29 C 9.428774 8.737528 3.759335 10.712049 10.097855 30 C 10.459650 9.962883 4.270504 11.781720 11.336336 31 C 11.804689 11.180047 5.699206 13.112173 12.543590 32 H 2.737066 3.848249 4.306414 3.965323 4.814159 33 H 4.134940 4.488026 3.615735 5.466169 5.743749 34 H 2.891696 4.127453 4.771048 4.169371 5.121765 35 H 4.557349 3.838207 4.084241 5.576601 4.990204 36 H 3.362632 2.994980 5.340598 4.143311 3.838146 37 H 4.538616 4.624576 4.295115 5.499224 5.569499 38 H 4.017312 2.902305 4.920626 5.072544 4.221581 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659543 4.779515 7.089179 4.344960 5.339372 43 H 7.570611 8.327176 2.219003 8.912167 9.579553 44 H 5.755360 4.870746 7.951390 6.316568 5.500904 45 H 9.244946 9.539867 2.743335 10.612684 10.879390 46 H 7.344931 6.609479 2.665950 8.600236 7.968650 47 H 11.248126 11.171500 4.654609 12.614363 12.548306 48 H 9.768580 8.819917 4.627223 10.996815 10.146685 21 22 23 24 25 21 C 0.000000 22 C 6.865379 0.000000 23 C 5.034213 8.842612 0.000000 24 C 7.809757 2.537811 9.794823 0.000000 25 C 2.087964 7.656294 5.589224 7.938343 0.000000 26 C 8.860968 3.027166 11.096149 1.402481 9.063294 27 C 7.964180 3.773350 9.752122 1.402074 7.737716 28 C 9.897149 4.409801 12.199401 2.423938 9.886074 29 C 9.100095 4.955237 10.985586 2.424430 8.681722 30 C 10.010105 5.216333 12.154656 2.801100 9.716559 31 C 11.236106 6.621420 13.424524 4.229821 10.792481 32 H 4.930143 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814906 6.126656 4.638939 3.869540 34 H 2.645420 4.587726 5.111642 6.034171 4.133731 35 H 6.388392 4.860807 5.730785 4.884355 6.510185 36 H 6.128440 5.779452 4.318537 6.387748 6.558242 37 H 6.990520 4.636657 5.932659 5.352268 7.578215 38 H 3.678116 5.655563 5.122436 5.609568 3.143102 39 H 4.679332 7.269672 3.373134 7.411561 4.271893 40 H 4.997365 8.505794 2.161842 9.976020 6.280266 41 H 5.756660 9.426395 2.144062 9.831602 5.516550 42 H 1.081222 6.931541 5.128254 8.198125 3.147717 43 H 7.601016 1.080641 9.813833 2.947278 8.460990 44 H 3.133524 8.476919 6.176837 8.503686 1.081383 45 H 9.019565 2.730978 11.340584 2.164020 9.448777 46 H 7.351718 4.035935 8.845521 2.145650 7.018359 47 H 10.754787 5.070999 13.190501 3.407457 10.803996 48 H 9.421918 5.897056 11.138245 3.408125 8.776232 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136431 8.072410 7.514963 8.387777 33 H 5.721149 4.944161 6.821101 6.181732 7.024301 34 H 7.062267 6.492023 8.281285 7.799326 8.611921 35 H 6.220030 4.672120 7.159053 5.857762 7.008487 36 H 7.680648 6.352838 8.737934 7.591639 8.703938 37 H 6.509305 5.543334 7.605427 6.793215 7.734006 38 H 6.934330 5.261377 7.787773 6.336952 7.532041 39 H 8.798643 7.011777 9.683944 8.086943 9.371945 40 H 11.143496 10.233280 12.379583 11.563766 12.577492 41 H 11.211145 9.483306 12.144321 10.562403 11.853843 42 H 9.180965 8.513938 10.297796 9.706002 10.541604 43 H 2.920386 4.319166 4.255578 5.319333 5.297538 44 H 9.627789 8.152918 10.338845 8.975327 10.043362 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341303 3.261744 0.000000 34 H 9.973355 2.603377 1.780094 0.000000 35 H 8.249928 3.058834 4.249790 4.735871 0.000000 36 H 9.982312 2.499366 4.712257 4.526215 1.776515 37 H 9.042516 2.476770 4.853558 4.871830 1.774490 38 H 8.699055 4.031752 2.587880 3.459652 3.476231 39 H 10.520369 4.305858 4.524070 4.585745 3.527389 40 H 13.934696 4.492635 6.144181 4.649092 6.449380 41 H 12.998066 5.792898 6.597535 6.122850 5.550078 42 H 11.814033 4.889320 3.590347 2.545345 6.820986 43 H 6.631972 5.145994 4.654056 5.368064 5.917947 44 H 11.022254 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837738 5.915729 7.074738 6.688127 46 H 4.597401 5.567257 4.465419 5.991487 3.809976 47 H 2.673269 8.950975 7.705414 9.117841 8.180185 48 H 2.674341 8.044105 6.678931 8.328845 6.072705 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143792 4.689565 2.417421 0.000000 40 H 4.950466 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392286 7.163625 4.507817 5.346327 4.632111 43 H 6.816166 5.599039 6.648986 8.330261 9.345328 44 H 7.241570 8.324757 3.667311 4.655990 7.096519 45 H 7.994178 6.725696 7.455434 9.302793 11.180644 46 H 5.518000 4.926212 4.358772 5.995184 9.476967 47 H 9.725441 8.521568 8.815310 10.740902 13.282386 48 H 7.835187 7.203345 6.429893 8.063307 11.906429 41 42 43 44 45 41 H 0.000000 42 H 6.217332 0.000000 43 H 10.471578 7.594984 0.000000 44 H 5.780937 4.164694 9.283715 0.000000 45 H 11.649249 9.216822 2.258568 10.095880 0.000000 46 H 8.464598 7.965447 4.788841 7.408571 4.295500 47 H 13.195292 11.108168 4.705750 11.263809 2.454264 48 H 10.506706 10.117256 6.341161 8.950868 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0626003 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322315152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3398 3217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2492 1006. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000492 -0.000002304 -0.000001553 2 9 0.000000324 -0.000001748 -0.000000338 3 9 -0.000000207 0.000000979 0.000000238 4 8 -0.000000220 0.000001084 0.000000488 5 7 0.000000051 -0.000000739 0.000002259 6 7 0.000000069 -0.000000210 -0.000001070 7 7 -0.000000178 0.000000263 0.000002868 8 7 -0.000000026 -0.000000838 0.000004031 9 7 -0.000000346 0.000001840 -0.000000469 10 6 -0.000000041 0.000000042 0.000000133 11 6 0.000000116 -0.000000317 -0.000001201 12 6 0.000000141 -0.000001014 0.000001044 13 6 -0.000000074 0.000000277 0.000000185 14 6 -0.000000061 0.000000806 -0.000002063 15 6 0.000000212 -0.000000763 -0.000001304 16 6 0.000000161 -0.000000594 -0.000000081 17 6 -0.000000266 0.000001440 0.000000448 18 6 0.000000246 -0.000000829 -0.000001244 19 6 0.000000063 -0.000000410 -0.000000050 20 6 -0.000000313 0.000001701 0.000000442 21 6 0.000000079 -0.000001369 0.000002987 22 6 0.000000453 -0.000002071 -0.000001538 23 6 -0.000000146 0.000000756 0.000000253 24 6 0.000000115 -0.000000308 -0.000001061 25 6 -0.000000217 0.000000181 0.000003927 26 6 0.000000165 -0.000000928 -0.000001340 27 6 -0.000000152 0.000000876 -0.000000647 28 6 0.000000089 -0.000000424 -0.000001040 29 6 -0.000000345 0.000001460 -0.000000616 30 6 -0.000000159 0.000000797 -0.000000737 31 6 -0.000000038 0.000001465 -0.000000700 32 1 0.000000259 -0.000001019 -0.000001490 33 1 0.000000153 -0.000001086 0.000001072 34 1 0.000000302 -0.000001848 0.000000756 35 1 -0.000000192 0.000001511 -0.000001806 36 1 -0.000000113 0.000001143 -0.000002052 37 1 0.000000048 0.000000522 -0.000003017 38 1 -0.000000271 0.000001147 0.000001352 39 1 -0.000000427 0.000002159 0.000000597 40 1 0.000000219 -0.000001131 -0.000000228 41 1 -0.000000507 0.000002596 0.000000660 42 1 0.000000286 -0.000002247 0.000002713 43 1 0.000000580 -0.000002798 -0.000001646 44 1 -0.000000375 0.000000880 0.000004609 45 1 0.000000426 -0.000001855 -0.000001618 46 1 -0.000000219 0.000001396 -0.000000547 47 1 0.000000248 -0.000000873 -0.000001328 48 1 -0.000000406 0.000002402 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004609 RMS 0.000001252 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 0.000000023 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= -5.05D-11 DEPred=-1.47D-12 R= 3.44D+01 Trust test= 3.44D+01 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.13033693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 -0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04261 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2.10757 A59 2.25335 0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 -0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 -0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 -0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 -0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 -0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 -0.00000 0.00000 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3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 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=-1.099411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709245 2.571368 2 9 0 -3.564337 -1.101393 1.742716 3 9 0 -7.000648 -1.092425 -1.427762 4 8 0 -0.861640 0.273352 -1.259774 5 7 0 -2.120114 2.033936 0.719883 6 7 0 1.546560 -1.026230 0.237133 7 7 0 -1.816573 2.732727 -0.393766 8 7 0 -3.499057 3.732968 0.722380 9 7 0 8.638087 0.955648 -1.671417 10 6 0 -1.551099 -0.214855 -0.139018 11 6 0 -0.886719 -1.567957 0.262910 12 6 0 -1.421564 0.801594 1.018308 13 6 0 -3.028169 -0.455069 -0.473508 14 6 0 -0.802794 -2.519034 -0.932070 15 6 0 0.476097 -1.389245 0.874510 16 6 0 -3.962145 -0.883092 0.470033 17 6 0 -3.505820 -0.255406 -1.770191 18 6 0 2.646863 -0.972222 1.061827 19 6 0 -5.298107 -1.104235 0.181628 20 6 0 -4.838126 -0.464444 -2.111036 21 6 0 -3.125371 2.640807 1.368314 22 6 0 2.399015 -1.310543 2.369019 23 6 0 -5.713726 -0.885738 -1.123082 24 6 0 3.941213 -0.567679 0.495449 25 6 0 -2.673288 3.739747 -0.348528 26 6 0 5.121320 -0.598878 1.252633 27 6 0 4.005425 -0.137054 -0.837312 28 6 0 6.329461 -0.207865 0.701074 29 6 0 5.208910 0.255599 -1.400077 30 6 0 6.380274 0.223309 -0.632151 31 6 0 7.625045 0.627018 -1.205573 32 1 0 -1.531934 -2.012256 1.027363 33 1 0 -0.362469 1.029555 1.164188 34 1 0 -1.834814 0.404881 1.945673 35 1 0 -0.143710 -2.105427 -1.696719 36 1 0 -1.792602 -2.678734 -1.367357 37 1 0 -0.405869 -3.486441 -0.613721 38 1 0 -1.052410 1.228947 -1.322040 39 1 0 -2.797160 0.066055 -2.525139 40 1 0 -5.986650 -1.434924 0.949952 41 1 0 -5.197072 -0.306499 -3.121719 42 1 0 -3.540259 2.262331 2.292253 43 1 0 3.081813 -1.342808 3.205995 44 1 0 -2.693227 4.502185 -1.115132 45 1 0 5.103091 -0.937943 2.283164 46 1 0 3.093030 -0.114485 -1.422628 47 1 0 7.237087 -0.236606 1.294430 48 1 0 5.248655 0.588889 -2.431711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432252 0.000000 3 F 8.740795 4.675494 0.000000 4 O 4.603962 4.267252 6.291342 0.000000 5 N 5.065615 3.600313 6.181110 2.932994 0.000000 6 N 2.560129 5.328574 8.708101 3.119145 4.800225 7 N 5.924161 4.724374 6.524996 2.776759 1.349319 8 N 7.146082 4.941294 6.337875 4.780569 2.188195 9 N 9.347201 12.836935 15.774156 9.533090 11.073388 10 C 3.855026 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094697 6.361181 2.389480 3.834543 12 C 3.663266 2.955944 6.379399 2.404622 1.447652 13 C 5.009698 2.369991 4.134902 2.417159 2.905837 14 C 3.915621 4.097598 6.379210 2.812165 5.019345 15 C 1.747908 4.142674 7.828811 3.018102 4.299115 16 C 5.222581 1.351158 3.588586 3.733996 3.458981 17 C 6.249026 3.613811 3.609941 2.744413 3.655371 18 C 2.535927 6.249745 9.964285 4.387582 5.646060 19 C 6.528531 2.333015 2.342845 4.863910 4.498608 20 C 7.393880 4.108485 2.353237 4.132969 4.652268 21 C 5.946976 3.786414 6.064060 4.199544 1.341379 22 C 1.711330 5.999797 10.139861 5.129203 5.858986 23 C 7.487971 3.588757 1.338551 4.990482 4.983478 24 C 3.976784 7.627176 11.121979 5.182232 6.599883 25 C 7.065164 5.348262 6.575764 4.016010 2.087414 26 C 4.701655 8.713974 12.424581 6.547425 7.723594 27 C 4.970654 8.055296 11.063227 4.902573 6.682835 28 C 6.075740 9.988526 13.527978 7.469165 8.741930 29 C 6.288125 9.417454 12.283779 6.072197 7.833984 30 C 6.762372 10.309710 13.468973 7.269232 8.795622 31 C 8.187136 11.699662 14.728093 8.494224 10.032693 32 H 2.769454 2.339245 6.064698 3.302164 4.100264 33 H 3.272977 3.889421 7.435484 2.587780 2.072560 34 H 3.395207 2.302456 6.348844 3.352500 2.058586 35 H 4.378027 4.953634 6.936577 2.522882 5.184637 36 H 4.785778 3.911471 5.444609 3.097269 5.164600 37 H 3.825260 4.606210 7.062937 3.842024 5.932259 38 H 5.199031 4.597064 6.386038 0.976439 2.440789 39 H 6.456627 4.490666 4.496179 2.321715 3.855012 40 H 6.931664 2.570470 2.607493 5.836679 5.199617 41 H 8.349396 5.192342 2.596162 4.753845 5.450066 42 H 5.850896 3.408403 6.088283 4.873185 2.131038 43 H 2.446997 6.809610 11.099118 6.172997 6.681557 44 H 8.000510 6.350292 7.067621 4.610711 3.128576 45 H 4.433103 8.685799 12.660779 7.042560 7.965589 46 H 4.898830 7.437333 10.140943 3.976978 6.031827 47 H 6.776344 10.845256 14.520876 8.507255 9.645863 48 H 7.111680 9.897056 12.404844 6.229663 8.143676 6 7 8 9 10 6 N 0.000000 7 N 5.083154 0.000000 8 N 6.952962 2.253224 0.000000 9 N 7.606587 10.681307 12.678881 0.000000 10 C 3.224176 2.970457 4.485738 10.370046 0.000000 11 C 2.492986 4.448790 5.927497 10.041521 1.560074 12 C 3.572245 2.424718 3.605066 10.414170 1.545752 13 C 4.664695 3.411212 4.380814 11.812140 1.533402 14 C 3.019100 5.375734 7.006752 10.087135 2.549144 15 C 1.297660 4.884211 6.485527 8.865571 2.552637 16 C 5.515483 4.292292 4.646088 12.912499 2.575000 17 C 5.490907 3.698249 4.703199 12.204544 2.546233 18 C 1.376119 5.980607 7.747669 6.861638 4.431537 19 C 6.845336 5.212911 5.189174 14.208955 3.864437 20 C 6.825959 4.722362 5.238284 13.557959 3.841314 21 C 6.045964 2.196891 1.322757 12.266160 3.592379 22 C 2.313537 6.461593 7.933200 7.770892 4.805641 23 C 7.387941 5.367773 5.444532 14.479845 4.329656 24 C 2.451807 6.695930 8.596783 5.392259 5.540083 25 C 6.392547 1.322913 1.352326 11.723842 4.116076 26 C 3.740692 7.870487 9.662140 4.830556 6.826811 27 C 2.826850 6.505999 8.586440 4.832317 5.600770 28 C 4.874536 8.729468 10.589163 3.508879 7.925215 29 C 4.211455 7.517062 9.613823 3.510406 6.892701 30 C 5.067721 8.575681 10.571359 2.591161 7.958760 31 C 6.462399 9.707583 11.709379 1.162439 9.276201 32 H 3.327737 4.961400 6.080311 10.932575 2.142769 33 H 2.954670 2.728083 4.164351 9.436956 2.158644 34 H 4.049800 3.300329 3.916926 11.093618 2.193286 35 H 2.785940 5.282413 7.155225 9.300042 2.825144 36 H 4.056496 5.498396 6.956214 11.049908 2.763664 37 H 3.254007 6.380949 7.966984 10.131338 3.498595 38 H 3.777763 1.925355 4.054115 9.700644 1.932045 39 H 5.262237 3.551822 4.948261 11.501526 2.706502 40 H 7.577888 6.046854 5.739949 15.048899 4.727423 41 H 7.568122 5.301547 5.829035 13.968108 4.711478 42 H 6.396396 3.225999 2.151504 12.873625 4.000536 43 H 3.357286 7.318637 8.674082 7.742366 5.824540 44 H 7.097026 2.102349 2.148838 11.886381 4.950527 45 H 4.104017 8.277772 9.912134 5.632105 7.118151 46 H 2.444924 5.767961 7.928402 5.652852 4.819301 47 H 5.841530 9.676553 11.460782 3.490060 8.904350 48 H 4.841161 7.659419 9.816108 3.492966 7.220741 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901994 3.869072 2.485099 0.000000 16 C 3.157560 3.097308 1.394913 3.824094 4.485285 17 C 3.565948 3.638282 1.396210 3.623922 4.912810 18 C 3.671426 4.438515 5.901753 4.274153 2.218382 19 C 4.436438 4.399977 2.450151 4.842501 5.822607 20 C 4.739935 4.802972 2.440806 4.679231 6.165202 21 C 4.893585 2.531437 3.603637 6.108199 5.427314 22 C 3.911266 4.569723 6.185961 4.754915 2.436670 23 C 5.068174 5.084809 2.796361 5.178937 6.523634 24 C 4.935945 5.559466 7.037318 5.324584 3.581296 25 C 5.633596 3.473874 4.211655 6.558324 6.141744 26 C 6.165646 6.695189 8.331531 6.599625 4.727129 27 C 5.214503 5.811763 7.050172 5.366729 4.117581 28 C 7.356296 7.822917 9.434299 7.673182 5.973910 29 C 6.576289 7.078833 8.319438 6.637635 5.502615 30 C 7.537835 7.995443 9.434202 7.694600 6.303147 31 C 8.912041 9.317577 10.733023 9.000051 7.713593 32 H 1.094573 2.816028 2.629860 2.151242 2.108007 33 H 2.798965 1.093128 3.462963 4.144957 2.576373 34 H 2.760917 1.090029 2.831262 4.230337 3.115540 35 H 2.163581 4.177924 3.541190 1.090941 2.740128 36 H 2.170765 4.235769 2.696346 1.093023 3.440312 37 H 2.163395 4.699190 4.010653 1.093056 2.718626 38 H 3.219036 2.407516 2.731216 3.776473 3.743808 39 H 3.754065 3.871601 2.129349 3.632913 4.938596 40 H 5.147720 5.083964 3.426217 5.620468 6.463349 41 H 5.623712 5.711581 3.426257 5.385124 7.023321 42 H 5.082383 2.871509 3.911001 6.383685 5.610270 43 H 4.945876 5.446544 7.187399 5.796314 3.496817 44 H 6.481442 4.456800 5.009813 7.273566 6.979415 45 H 6.352650 6.870005 8.599407 6.907753 4.857679 46 H 4.559827 5.213341 6.203701 4.604340 3.708125 47 H 8.296550 8.725040 10.418676 8.649073 6.871382 48 H 7.039587 7.512635 8.569143 6.966214 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636049 6.810996 0.000000 19 C 1.384513 2.782517 7.994668 0.000000 20 C 2.757631 1.391010 8.145548 2.424299 0.000000 21 C 3.731616 4.287541 6.816642 4.489359 4.968097 22 C 6.652309 7.287898 1.372822 8.004556 8.553536 23 C 2.367711 2.385564 8.641803 1.386632 1.385719 24 C 7.909690 7.790311 1.469619 9.260205 9.158668 25 C 4.868453 4.321514 7.245397 5.534880 5.046600 26 C 9.121544 9.147840 2.509727 10.486510 10.512987 27 C 8.108507 7.569879 2.479904 9.409005 8.940802 28 C 10.316320 10.141113 3.778348 11.673630 11.519062 29 C 9.428795 8.737541 3.759335 10.712065 10.097864 30 C 10.459663 9.962890 4.270505 11.781731 11.336340 31 C 11.804704 11.180055 5.699207 13.112185 12.543595 32 H 2.737070 3.848254 4.306414 3.965328 4.814164 33 H 4.134940 4.488024 3.615753 5.466169 5.743747 34 H 2.891698 4.127455 4.771062 4.169374 5.121767 35 H 4.557341 3.838197 4.084241 5.576592 4.990192 36 H 3.362625 2.994981 5.340596 4.143304 3.838145 37 H 4.538617 4.624576 4.295105 5.499225 5.569499 38 H 4.017311 2.902303 4.920629 5.072544 4.221579 39 H 3.350989 1.084197 6.601646 3.866640 2.149058 40 H 2.152548 3.865871 8.646627 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399808 1.084098 42 H 3.659530 4.779502 7.089201 4.344943 5.339356 43 H 7.570612 8.327172 2.219003 8.912170 9.579550 44 H 5.755354 4.870737 7.951405 6.316560 5.500892 45 H 9.244942 9.539858 2.743336 10.612682 10.879384 46 H 7.344958 6.609500 2.665950 8.600257 7.968664 47 H 11.248127 11.171495 4.654609 12.614364 12.548301 48 H 9.768607 8.819936 4.627223 10.996835 10.146698 21 22 23 24 25 21 C 0.000000 22 C 6.865379 0.000000 23 C 5.034198 8.842612 0.000000 24 C 7.809795 2.537811 9.794827 0.000000 25 C 2.087964 7.656289 5.589213 7.938378 0.000000 26 C 8.860974 3.027165 11.096149 1.402481 9.063294 27 C 7.964267 3.773352 9.752132 1.402074 7.737810 28 C 9.897171 4.409801 12.199402 2.423938 9.886091 29 C 9.100190 4.955239 10.985597 2.424430 8.681825 30 C 10.010168 5.216335 12.154663 2.801100 9.716623 31 C 11.236178 6.621422 13.424531 4.229822 10.792556 32 H 4.930141 4.212458 4.835374 5.685514 6.023396 33 H 3.204908 3.814901 6.126655 4.638970 3.869540 34 H 2.645420 4.587724 5.111644 6.034195 4.133731 35 H 6.388385 4.860814 5.730774 4.884349 6.510180 36 H 6.128433 5.779455 4.318532 6.387740 6.558240 37 H 6.990517 4.636662 5.932659 5.352247 7.578213 38 H 3.678114 5.655552 5.122435 5.609581 3.143101 39 H 4.679321 7.269666 3.373134 7.411561 4.271884 40 H 4.997352 8.505798 2.161842 9.976029 6.280258 41 H 5.756645 9.426391 2.144062 9.831601 5.516537 42 H 1.081222 6.931544 5.128236 8.198164 3.147717 43 H 7.601013 1.080641 9.813833 2.947279 8.460981 44 H 3.133524 8.476912 6.176826 8.503721 1.081383 45 H 9.019534 2.730976 11.340580 2.164020 9.448739 46 H 7.351837 4.035938 8.845536 2.145650 7.018491 47 H 10.754790 5.070998 13.190499 3.407457 10.803991 48 H 9.422042 5.897058 11.138259 3.408126 8.776374 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136427 8.072411 7.514959 8.387775 33 H 5.721150 4.944236 6.821115 6.181806 7.024347 34 H 7.062269 6.492079 8.281297 7.799383 8.611958 35 H 6.220041 4.672087 7.159057 5.857728 7.008473 36 H 7.680655 6.352810 8.737935 7.591610 8.703923 37 H 6.509309 5.543275 7.605420 6.793155 7.733972 38 H 6.934323 5.261427 7.787775 6.337004 7.532068 39 H 8.798637 7.011788 9.683940 8.086955 9.371949 40 H 11.143499 10.233295 12.379588 11.563782 12.577504 41 H 11.211140 9.483310 12.144317 10.562408 11.853843 42 H 9.180974 8.514022 10.297820 9.706093 10.541667 43 H 2.920384 4.319170 4.255578 5.319338 5.297540 44 H 9.627787 8.153015 10.338862 8.975436 10.043429 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341354 3.261745 0.000000 34 H 9.973396 2.603379 1.780094 0.000000 35 H 8.249911 3.058834 4.249795 4.735873 0.000000 36 H 9.982296 2.499364 4.712261 4.526216 1.776515 37 H 9.042478 2.476772 4.853561 4.871834 1.774489 38 H 8.699087 4.031753 2.587877 3.459652 3.476229 39 H 10.520375 4.305862 4.524068 4.585747 3.527380 40 H 13.934709 4.492639 6.144181 4.649095 6.449371 41 H 12.998067 5.792903 6.597532 6.122851 5.550066 42 H 11.814104 4.889316 3.590351 2.545345 6.820979 43 H 6.631976 5.145994 4.654048 5.368059 5.917955 44 H 11.022333 6.955345 4.763076 5.185874 7.106251 45 H 4.580463 6.837743 5.915699 7.074716 6.688155 46 H 4.597401 5.567250 4.465525 5.991564 3.809916 47 H 2.673270 8.950976 7.705412 9.117840 8.180197 48 H 2.674341 8.044099 6.679026 8.328919 6.072656 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977425 4.811924 0.000000 39 H 3.143798 4.689565 2.417419 0.000000 40 H 4.950457 6.148082 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772281 2.500856 4.298288 42 H 6.392275 7.163621 4.507815 5.346316 4.632094 43 H 6.816169 5.599046 6.648972 8.330253 9.345332 44 H 7.241570 8.324755 3.667311 4.655982 7.096511 45 H 7.994200 6.725728 7.455408 9.302782 11.180644 46 H 5.517955 4.926125 4.358853 5.995204 9.476987 47 H 9.725450 8.521574 8.815300 10.740895 13.282388 48 H 7.835145 7.203266 6.429966 8.063326 11.906449 41 42 43 44 45 41 H 0.000000 42 H 6.217316 0.000000 43 H 10.471573 7.594985 0.000000 44 H 5.780923 4.164694 9.283704 0.000000 45 H 11.649242 9.216797 2.258561 10.095840 0.000000 46 H 8.464607 7.965559 4.788847 7.408709 4.295500 47 H 13.195286 11.108174 4.705748 11.263803 2.454263 48 H 10.506714 10.117374 6.341166 8.951019 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758249 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7316530030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3167. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2134 1089. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3167. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2421 662. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000432 -0.000002228 -0.000001639 2 9 0.000000370 -0.000001726 -0.000000397 3 9 -0.000000106 0.000000997 0.000000303 4 8 -0.000000171 0.000001039 0.000000428 5 7 -0.000000048 -0.000000749 0.000002239 6 7 0.000000235 0.000000046 -0.000001202 7 7 -0.000000019 0.000000207 0.000002600 8 7 -0.000000029 -0.000000804 0.000004156 9 7 -0.000000148 0.000001919 -0.000000528 10 6 0.000000073 0.000000098 0.000000026 11 6 0.000000039 -0.000000250 -0.000001086 12 6 0.000000183 -0.000000925 0.000001120 13 6 -0.000000121 0.000000287 0.000000108 14 6 -0.000000011 0.000000697 -0.000002138 15 6 0.000000159 -0.000001004 -0.000001146 16 6 -0.000000030 -0.000000686 -0.000000001 17 6 -0.000000292 0.000001420 0.000000447 18 6 0.000000063 -0.000000931 -0.000001327 19 6 0.000000306 -0.000000383 0.000000136 20 6 -0.000000341 0.000001684 0.000000506 21 6 0.000000021 -0.000001321 0.000003071 22 6 0.000000552 -0.000002103 -0.000001434 23 6 -0.000000306 0.000000768 -0.000000013 24 6 0.000000196 -0.000000246 -0.000001045 25 6 -0.000000271 0.000000104 0.000004077 26 6 0.000000204 -0.000000999 -0.000001264 27 6 -0.000000176 0.000000928 -0.000000724 28 6 0.000000190 -0.000000400 -0.000001039 29 6 -0.000000270 0.000001492 -0.000000602 30 6 -0.000000024 0.000000850 -0.000000804 31 6 -0.000000511 0.000001298 -0.000000533 32 1 0.000000212 -0.000000939 -0.000001503 33 1 0.000000147 -0.000001104 0.000001102 34 1 0.000000295 -0.000001892 0.000000701 35 1 -0.000000196 0.000001532 -0.000001786 36 1 -0.000000101 0.000001175 -0.000002035 37 1 0.000000009 0.000000545 -0.000002970 38 1 -0.000000281 0.000001161 0.000001395 39 1 -0.000000410 0.000002136 0.000000638 40 1 0.000000159 -0.000001132 -0.000000264 41 1 -0.000000526 0.000002587 0.000000654 42 1 0.000000284 -0.000002249 0.000002671 43 1 0.000000575 -0.000002796 -0.000001665 44 1 -0.000000324 0.000000838 0.000004578 45 1 0.000000414 -0.000001867 -0.000001692 46 1 -0.000000220 0.000001397 -0.000000509 47 1 0.000000233 -0.000000881 -0.000001366 48 1 -0.000000421 0.000002412 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004578 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000046 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= -6.73D-11 DEPred=-1.10D-11 R= 6.12D+00 Trust test= 6.12D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.74305624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 -0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 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0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00001 0.00001 -3.12992 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14008 D109 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 -0.00001 -0.00001 3.13215 D112 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.949095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709297 2.571363 2 9 0 -3.564329 -1.101366 1.742729 3 9 0 -7.000663 -1.092412 -1.427723 4 8 0 -0.861640 0.273311 -1.259799 5 7 0 -2.120079 2.033936 0.719845 6 7 0 1.546549 -1.026236 0.237137 7 7 0 -1.816539 2.732706 -0.393818 8 7 0 -3.498985 3.732998 0.722342 9 7 0 8.638055 0.955745 -1.671381 10 6 0 -1.551096 -0.214873 -0.139032 11 6 0 -0.886728 -1.567975 0.262914 12 6 0 -1.421543 0.801589 1.018280 13 6 0 -3.028171 -0.455078 -0.473507 14 6 0 -0.802812 -2.519070 -0.932053 15 6 0 0.476090 -1.389269 0.874512 16 6 0 -3.962144 -0.883079 0.470047 17 6 0 -3.505830 -0.255431 -1.770190 18 6 0 2.646854 -0.972242 1.061828 19 6 0 -5.298110 -1.104214 0.181655 20 6 0 -4.838140 -0.464461 -2.111023 21 6 0 -3.125313 2.640838 1.368284 22 6 0 2.399013 -1.310588 2.369015 23 6 0 -5.713737 -0.885732 -1.123056 24 6 0 3.941200 -0.567678 0.495455 25 6 0 -2.673233 3.739745 -0.348580 26 6 0 5.121319 -0.598944 1.252618 27 6 0 4.005394 -0.136963 -0.837277 28 6 0 6.329456 -0.207906 0.701066 29 6 0 5.208874 0.255715 -1.400036 30 6 0 6.380251 0.223360 -0.632130 31 6 0 7.625016 0.627094 -1.205545 32 1 0 -1.531948 -2.012257 1.027372 33 1 0 -0.362444 1.029537 1.164154 34 1 0 -1.834795 0.404891 1.945651 35 1 0 -0.143718 -2.105482 -1.696704 36 1 0 -1.792620 -2.678760 -1.367343 37 1 0 -0.405904 -3.486478 -0.613688 38 1 0 -1.052401 1.228907 -1.322077 39 1 0 -2.797172 0.066013 -2.525148 40 1 0 -5.986652 -1.434886 0.949987 41 1 0 -5.197092 -0.306529 -3.121706 42 1 0 -3.540195 2.262382 2.292234 43 1 0 3.081813 -1.342862 3.205989 44 1 0 -2.693167 4.502172 -1.115194 45 1 0 5.103103 -0.938085 2.283124 46 1 0 3.092990 -0.114344 -1.422575 47 1 0 7.237091 -0.236699 1.294404 48 1 0 5.248606 0.589075 -2.431647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740791 4.675493 0.000000 4 O 4.603983 4.267252 6.291343 0.000000 5 N 5.065646 3.600315 6.181116 2.932995 0.000000 6 N 2.560129 5.328557 8.708098 3.119137 4.800190 7 N 5.924192 4.724374 6.525000 2.776757 1.349319 8 N 7.146110 4.941309 6.337910 4.780576 2.188195 9 N 9.347199 12.836902 15.774151 9.533065 11.073298 10 C 3.855043 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094693 6.361180 2.389481 3.834541 12 C 3.663295 2.955942 6.379400 2.404624 1.447652 13 C 5.009706 2.369991 4.134902 2.417160 2.905841 14 C 3.915604 4.097600 6.379216 2.812165 5.019345 15 C 1.747907 4.142665 7.828808 3.018108 4.299110 16 C 5.222583 1.351158 3.588585 3.733996 3.458986 17 C 6.249034 3.613811 3.609941 2.744414 3.655377 18 C 2.535926 6.249728 9.964281 4.387584 5.646035 19 C 6.528528 2.333015 2.342845 4.863911 4.498613 20 C 7.393884 4.108485 2.353237 4.132970 4.652275 21 C 5.947002 3.786427 6.064086 4.199550 1.341379 22 C 1.711330 5.999788 10.139858 5.129219 5.858993 23 C 7.487971 3.588757 1.338550 4.990483 4.983485 24 C 3.976784 7.627154 11.121975 5.182225 6.599837 25 C 7.065194 5.348269 6.575784 4.016012 2.087413 26 C 4.701655 8.713961 12.424580 6.547432 7.723584 27 C 4.970652 8.055260 11.063218 4.902537 6.682728 28 C 6.075740 9.988509 13.527977 7.469165 8.741902 29 C 6.288123 9.417417 12.283770 6.072159 7.833870 30 C 6.762370 10.309681 13.468967 7.269212 8.795546 31 C 8.187134 11.699630 14.728087 8.494201 10.032607 32 H 2.769451 2.339237 6.064689 3.302164 4.100262 33 H 3.273009 3.889417 7.435485 2.587784 2.072561 34 H 3.395233 2.302450 6.348839 3.352500 2.058586 35 H 4.378008 4.953639 6.936596 2.522886 5.184641 36 H 4.785767 3.911480 5.444617 3.097258 5.164600 37 H 3.825232 4.606204 7.062935 3.842027 5.932258 38 H 5.199058 4.597064 6.386040 0.976439 2.440790 39 H 6.456638 4.490666 4.496179 2.321715 3.855017 40 H 6.931659 2.570471 2.607491 5.836680 5.199623 41 H 8.349401 5.192342 2.596162 4.753846 5.450073 42 H 5.850918 3.408421 6.088313 4.873192 2.131038 43 H 2.446998 6.809600 11.099114 6.173014 6.681569 44 H 8.000540 6.350298 7.067642 4.610712 3.128575 45 H 4.433103 8.685797 12.660780 7.042581 7.965621 46 H 4.898827 7.437288 10.140930 3.976917 6.031680 47 H 6.776345 10.845244 14.520877 8.507263 9.645856 48 H 7.111678 9.897012 12.404832 6.229610 8.143528 6 7 8 9 10 6 N 0.000000 7 N 5.083120 0.000000 8 N 6.952923 2.253224 0.000000 9 N 7.606587 10.681213 12.678753 0.000000 10 C 3.224162 2.970454 4.485746 10.370017 0.000000 11 C 2.492987 4.448787 5.927501 10.041522 1.560074 12 C 3.572212 2.424718 3.605066 10.414104 1.545752 13 C 4.664687 3.411212 4.380833 11.812120 1.533402 14 C 3.019114 5.375732 7.006763 10.087166 2.549144 15 C 1.297660 4.884208 6.485521 8.865571 2.552638 16 C 5.515473 4.292294 4.646110 12.912475 2.575000 17 C 5.490905 3.698251 4.703224 12.204535 2.546234 18 C 1.376119 5.980588 7.747636 6.861637 4.431531 19 C 6.845328 5.212913 5.189202 14.208937 3.864438 20 C 6.825958 4.722366 5.238316 13.557954 3.841315 21 C 6.045926 2.196891 1.322757 12.266048 3.592387 22 C 2.313537 6.461606 7.933200 7.770890 4.805648 23 C 7.387937 5.367777 5.444565 14.479836 4.329657 24 C 2.451807 6.695887 8.596722 5.392259 5.540069 25 C 6.392511 1.322913 1.352326 11.723724 4.116079 26 C 3.740690 7.870484 9.662119 4.830555 6.826809 27 C 2.826852 6.505887 8.586309 4.832318 5.600732 28 C 4.874535 8.729445 10.589118 3.508878 7.925207 29 C 4.211456 7.516940 9.613677 3.510407 6.892662 30 C 5.067721 8.575604 10.571256 2.591161 7.958735 31 C 6.462399 9.707496 11.709260 1.162439 9.276174 32 H 3.327739 4.961396 6.080315 10.932579 2.142768 33 H 2.954627 2.728086 4.164347 9.436880 2.158644 34 H 4.049769 3.300329 3.916926 11.093555 2.193284 35 H 2.785949 5.282415 7.155239 9.300070 2.825148 36 H 4.056505 5.498389 6.956227 11.049935 2.763661 37 H 3.254038 6.380947 7.966992 10.131400 3.498595 38 H 3.777746 1.925352 4.054120 9.700597 1.932044 39 H 5.262237 3.551824 4.948283 11.501520 2.706501 40 H 7.577880 6.046856 5.739976 15.048879 4.727425 41 H 7.568124 5.301552 5.829069 13.968110 4.711479 42 H 6.396358 3.225999 2.151505 12.873512 4.000544 43 H 3.357286 7.318656 8.674086 7.742362 5.824549 44 H 7.096991 2.102348 2.148838 11.886256 4.950528 45 H 4.104012 8.277812 9.912163 5.632104 7.118163 46 H 2.444928 5.767799 7.928230 5.652853 4.819245 47 H 5.841529 9.676554 11.460763 3.490058 8.904351 48 H 4.841164 7.659254 9.815918 3.492967 7.220691 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523219 2.527033 0.000000 14 C 1.529565 3.900436 3.069618 0.000000 15 C 1.504414 2.901988 3.869071 2.485099 0.000000 16 C 3.157557 3.097309 1.394914 3.824099 4.485280 17 C 3.565947 3.638284 1.396210 3.623927 4.912812 18 C 3.671426 4.438494 5.901748 4.274159 2.218382 19 C 4.436436 4.399977 2.450150 4.842506 5.822602 20 C 4.739934 4.802974 2.440806 4.679238 6.165203 21 C 4.893588 2.531437 3.603654 6.108208 5.427308 22 C 3.911266 4.569729 6.185964 4.754909 2.436670 23 C 5.068173 5.084811 2.796362 5.178944 6.523632 24 C 4.935946 5.559429 7.037308 5.324599 3.581296 25 C 5.633597 3.473873 4.211665 6.558329 6.141740 26 C 6.165644 6.695181 8.331530 6.599621 4.727127 27 C 5.214506 5.811679 7.050147 5.366774 4.117582 28 C 7.356295 7.822895 9.434294 7.673187 5.973909 29 C 6.576292 7.078747 8.319411 6.637681 5.502616 30 C 7.537836 7.995385 9.434185 7.694626 6.303147 31 C 8.912042 9.317515 10.733004 9.000080 7.713592 32 H 1.094573 2.816026 2.629854 2.151243 2.108008 33 H 2.798960 1.093128 3.462964 4.144951 2.576364 34 H 2.760912 1.090029 2.831258 4.230333 3.115531 35 H 2.163581 4.177923 3.541203 1.090941 2.740123 36 H 2.170765 4.235767 2.696348 1.093023 3.440312 37 H 2.163395 4.699187 4.010652 1.093055 2.718628 38 H 3.219037 2.407517 2.731217 3.776473 3.743813 39 H 3.754065 3.871603 2.129349 3.632916 4.938600 40 H 5.147718 5.083965 3.426217 5.620474 6.463343 41 H 5.623712 5.711583 3.426258 5.385130 7.023324 42 H 5.082387 2.871508 3.911020 6.383696 5.610261 43 H 4.945876 5.446555 7.187403 5.796306 3.496818 44 H 6.481442 4.456799 5.009822 7.273570 6.979412 45 H 6.352644 6.870029 8.599415 6.907728 4.857675 46 H 4.559832 5.213225 6.203663 4.604410 3.708127 47 H 8.296548 8.725035 10.418676 8.649067 6.871380 48 H 7.039592 7.512526 8.569108 6.966277 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636039 6.810997 0.000000 19 C 1.384513 2.782517 7.994660 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731636 4.287561 6.816610 4.489382 4.968122 22 C 6.652305 7.287904 1.372822 8.004551 8.553540 23 C 2.367712 2.385564 8.641799 1.386633 1.385719 24 C 7.909676 7.790308 1.469619 9.260194 9.158668 25 C 4.868464 4.321530 7.245371 5.534896 5.046620 26 C 9.121538 9.147845 2.509726 10.486504 10.512991 27 C 8.108480 7.569865 2.479903 9.408984 8.940793 28 C 10.316310 10.141115 3.778347 11.673621 11.519065 29 C 9.428766 8.737526 3.759335 10.712043 10.097854 30 C 10.459643 9.962882 4.270504 11.781715 11.336336 31 C 11.804682 11.180046 5.699206 13.112168 12.543590 32 H 2.737062 3.848247 4.306415 3.965319 4.814156 33 H 4.134940 4.488028 3.615725 5.466168 5.743750 34 H 2.891694 4.127452 4.771039 4.169369 5.121763 35 H 4.557352 3.838215 4.084241 5.576606 4.990212 36 H 3.362634 2.994979 5.340600 4.143314 3.838147 37 H 4.538614 4.624577 4.295122 5.499221 5.569499 38 H 4.017312 2.902306 4.920625 5.072545 4.221582 39 H 3.350989 1.084197 6.601651 3.866640 2.149059 40 H 2.152548 3.865870 8.646617 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659554 4.779524 7.089165 4.344972 5.339383 43 H 7.570609 8.327179 2.219003 8.912164 9.579555 44 H 5.755364 4.870752 7.951381 6.316574 5.500912 45 H 9.244943 9.539869 2.743335 10.612681 10.879392 46 H 7.344922 6.609475 2.665949 8.600230 7.968649 47 H 11.248122 11.171502 4.654609 12.614359 12.548308 48 H 9.768571 8.819913 4.627223 10.996809 10.146684 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034224 8.842611 0.000000 24 C 7.809738 2.537811 9.794822 0.000000 25 C 2.087964 7.656296 5.589232 7.938325 0.000000 26 C 8.860954 3.027166 11.096148 1.402481 9.063283 27 C 7.964148 3.773349 9.752119 1.402074 7.737684 28 C 9.897129 4.409801 12.199400 2.423938 9.886056 29 C 9.100059 4.955237 10.985584 2.424430 8.681684 30 C 10.010075 5.216333 12.154655 2.801100 9.716529 31 C 11.236073 6.621420 13.424522 4.229821 10.792447 32 H 4.930144 4.212457 4.835365 5.685516 6.023396 33 H 3.204903 3.814908 6.126656 4.638923 3.869539 34 H 2.645420 4.587726 5.111640 6.034159 4.133730 35 H 6.388397 4.860803 5.730792 4.884358 6.510190 36 H 6.128445 5.779450 4.318539 6.387752 6.558244 37 H 6.990522 4.636655 5.932658 5.352280 7.578217 38 H 3.678118 5.655568 5.122437 5.609562 3.143103 39 H 4.679338 7.269676 3.373134 7.411563 4.271898 40 H 4.997375 8.505790 2.161842 9.976016 6.280272 41 H 5.756670 9.426397 2.144062 9.831604 5.516559 42 H 1.081221 6.931536 5.128266 8.198104 3.147717 43 H 7.601016 1.080640 9.813832 2.947278 8.460994 44 H 3.133524 8.476921 6.176845 8.503669 1.081383 45 H 9.019559 2.730978 11.340583 2.164019 9.448776 46 H 7.351681 4.035934 8.845518 2.145650 7.018318 47 H 10.754771 5.070999 13.190500 3.407457 10.803982 48 H 9.421875 5.897055 11.138242 3.408125 8.776185 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136432 8.072411 7.514964 8.387778 33 H 5.721140 4.944134 6.821088 6.181703 7.024279 34 H 7.062259 6.492003 8.281274 7.799304 8.611904 35 H 6.220029 4.672131 7.159055 5.857773 7.008494 36 H 7.680650 6.352847 8.737937 7.591649 8.703945 37 H 6.509312 5.543356 7.605437 6.793238 7.734024 38 H 6.934329 5.261361 7.787769 6.336935 7.532029 39 H 8.798646 7.011776 9.683946 8.086942 9.371945 40 H 11.143491 10.233274 12.379578 11.563760 12.577486 41 H 11.211147 9.483308 12.144324 10.562405 11.853845 42 H 9.180948 8.513906 10.297773 9.705966 10.541573 43 H 2.920386 4.319166 4.255578 5.319332 5.297537 44 H 9.627778 8.152885 10.338827 8.975287 10.043331 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787854 0.000000 33 H 8.341280 3.261742 0.000000 34 H 9.973336 2.603374 1.780094 0.000000 35 H 8.249936 3.058834 4.249788 4.735870 0.000000 36 H 9.982320 2.499367 4.712255 4.526214 1.776515 37 H 9.042535 2.476769 4.853556 4.871827 1.774490 38 H 8.699042 4.031752 2.587882 3.459652 3.476234 39 H 10.520369 4.305856 4.524072 4.585744 3.527397 40 H 13.934690 4.492631 6.144181 4.649091 6.449384 41 H 12.998069 5.792896 6.597537 6.122848 5.550086 42 H 11.813998 4.889322 3.590344 2.545345 6.820991 43 H 6.631972 5.145994 4.654060 5.368066 5.917942 44 H 11.022218 6.955343 4.763075 5.185873 7.106261 45 H 4.580463 6.837738 5.915728 7.074737 6.688122 46 H 4.597401 5.567258 4.465384 5.991462 3.809993 47 H 2.673269 8.950975 7.705405 9.117833 8.180184 48 H 2.674341 8.044107 6.678898 8.328819 6.072721 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977416 4.811926 0.000000 39 H 3.143790 4.689567 2.417422 0.000000 40 H 4.950469 6.148078 6.050198 4.949954 0.000000 41 H 4.505075 6.273573 4.772284 2.500857 4.298288 42 H 6.392292 7.163627 4.507819 5.346334 4.632123 43 H 6.816164 5.599035 6.648993 8.330265 9.345324 44 H 7.241571 8.324759 3.667312 4.655995 7.096525 45 H 7.994176 6.725696 7.455438 9.302797 11.180641 46 H 5.518012 4.926240 4.358748 5.995181 9.476960 47 H 9.725443 8.521575 8.815308 10.740905 13.282381 48 H 7.835200 7.203374 6.429869 8.063305 11.906422 41 42 43 44 45 41 H 0.000000 42 H 6.217343 0.000000 43 H 10.471580 7.594980 0.000000 44 H 5.780946 4.164694 9.283719 0.000000 45 H 11.649252 9.216814 2.258569 10.095880 0.000000 46 H 8.464599 7.965411 4.788840 7.408530 4.295499 47 H 13.195295 11.108149 4.705750 11.263796 2.454265 48 H 10.506708 10.117214 6.341160 8.950818 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758237 0.0626005 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7324540176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3125 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3305 2878. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000537 -0.000002438 -0.000001563 2 9 0.000000274 -0.000001779 -0.000000214 3 9 -0.000000281 0.000000965 0.000000194 4 8 -0.000000274 0.000001085 0.000000489 5 7 0.000000055 -0.000000789 0.000002347 6 7 -0.000000061 -0.000000401 -0.000001009 7 7 -0.000000316 0.000000416 0.000003139 8 7 -0.000000057 -0.000000842 0.000004007 9 7 -0.000000487 0.000001786 -0.000000433 10 6 -0.000000099 -0.000000027 0.000000315 11 6 0.000000179 -0.000000341 -0.000001322 12 6 0.000000125 -0.000001103 0.000000988 13 6 0.000000003 0.000000300 0.000000124 14 6 -0.000000074 0.000000897 -0.000002024 15 6 0.000000246 -0.000000532 -0.000001340 16 6 0.000000242 -0.000000525 -0.000000142 17 6 -0.000000245 0.000001460 0.000000454 18 6 0.000000341 -0.000000828 -0.000001219 19 6 -0.000000165 -0.000000435 -0.000000205 20 6 -0.000000327 0.000001703 0.000000412 21 6 0.000000220 -0.000001472 0.000002913 22 6 0.000000354 -0.000001992 -0.000001526 23 6 0.000000022 0.000000765 0.000000447 24 6 0.000000081 -0.000000352 -0.000001096 25 6 -0.000000146 0.000000228 0.000003637 26 6 0.000000221 -0.000000864 -0.000001380 27 6 -0.000000108 0.000000876 -0.000000670 28 6 0.000000022 -0.000000401 -0.000001181 29 6 -0.000000249 0.000001442 -0.000000535 30 6 -0.000000189 0.000000806 -0.000000751 31 6 0.000000065 0.000001501 -0.000000704 32 1 0.000000319 -0.000001090 -0.000001475 33 1 0.000000134 -0.000001064 0.000001051 34 1 0.000000321 -0.000001813 0.000000777 35 1 -0.000000200 0.000001487 -0.000001813 36 1 -0.000000116 0.000001122 -0.000002059 37 1 0.000000075 0.000000499 -0.000003054 38 1 -0.000000268 0.000001122 0.000001353 39 1 -0.000000431 0.000002170 0.000000566 40 1 0.000000272 -0.000001130 -0.000000195 41 1 -0.000000486 0.000002601 0.000000661 42 1 0.000000293 -0.000002217 0.000002727 43 1 0.000000599 -0.000002788 -0.000001622 44 1 -0.000000430 0.000000951 0.000004613 45 1 0.000000429 -0.000001872 -0.000001539 46 1 -0.000000225 0.000001405 -0.000000575 47 1 0.000000232 -0.000000885 -0.000001295 48 1 -0.000000427 0.000002396 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004613 RMS 0.000001255 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 0.000000054 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= 9.00D-11 DEPred=-1.95D-11 R=-4.62D+00 Trust test=-4.62D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.88671388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41279 0.58721 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 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 0.00000 -0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 0.00000 -0.00000 0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 -0.00000 0.00000 2.04884 R32 2.59426 0.00000 -0.00000 0.00000 0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 -0.00000 0.00000 -0.00000 2.62036 R35 2.04734 -0.00000 -0.00000 0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 -0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 -0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 -0.00000 0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 -0.00000 0.00000 2.69989 A1 1.56303 -0.00000 -0.00000 0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 -0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 -0.00000 0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 -0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 -0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 -0.00000 0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 0.00000 -0.00000 1.92523 A15 1.94056 0.00000 -0.00000 0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 -0.00000 0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 0.00000 1.85559 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1.92752 A55 2.14395 -0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 -0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 0.00000 -0.00000 0.00000 1.92226 A58 2.10757 -0.00000 -0.00000 0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 -0.00000 0.00000 2.06919 A61 2.08537 -0.00000 -0.00000 0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 0.00000 0.00000 -0.00000 0.00000 2.08429 A65 2.07316 -0.00000 -0.00000 0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 -0.00000 0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 -0.00000 0.00000 2.12280 A68 2.15755 0.00000 -0.00000 0.00000 -0.00000 2.15755 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 -0.00000 -0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 -0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 0.00000 0.00000 -0.00000 0.00000 2.09127 A76 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A77 2.09202 0.00000 0.00000 -0.00000 0.00000 2.09202 A78 2.09107 0.00000 0.00000 -0.00000 0.00000 2.09107 A79 2.10040 -0.00000 -0.00000 0.00000 -0.00000 2.10040 A80 2.09171 0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 -0.00000 -0.00000 0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 -0.00000 0.00000 2.09450 A83 2.09663 0.00000 0.00000 -0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00000 0.00000 3.13333 D5 -2.80375 -0.00000 -0.00000 0.00000 -0.00000 -2.80375 D6 -0.72375 0.00000 -0.00000 0.00000 -0.00000 -0.72375 D7 1.39851 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.519077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709269 2.571365 2 9 0 -3.564334 -1.101381 1.742722 3 9 0 -7.000655 -1.092418 -1.427744 4 8 0 -0.861640 0.273334 -1.259785 5 7 0 -2.120098 2.033936 0.719867 6 7 0 1.546555 -1.026233 0.237134 7 7 0 -1.816558 2.732718 -0.393789 8 7 0 -3.499024 3.732981 0.722364 9 7 0 8.638073 0.955691 -1.671401 10 6 0 -1.551098 -0.214863 -0.139024 11 6 0 -0.886723 -1.567965 0.262911 12 6 0 -1.421554 0.801591 1.018295 13 6 0 -3.028170 -0.455073 -0.473507 14 6 0 -0.802802 -2.519050 -0.932063 15 6 0 0.476094 -1.389256 0.874511 16 6 0 -3.962145 -0.883086 0.470039 17 6 0 -3.505825 -0.255417 -1.770190 18 6 0 2.646859 -0.972231 1.061827 19 6 0 -5.298108 -1.104226 0.181640 20 6 0 -4.838133 -0.464451 -2.111030 21 6 0 -3.125345 2.640820 1.368301 22 6 0 2.399014 -1.310564 2.369017 23 6 0 -5.713731 -0.885735 -1.123070 24 6 0 3.941207 -0.567678 0.495452 25 6 0 -2.673264 3.739746 -0.348550 26 6 0 5.121319 -0.598904 1.252627 27 6 0 4.005412 -0.137017 -0.837297 28 6 0 6.329458 -0.207880 0.701072 29 6 0 5.208895 0.255648 -1.400060 30 6 0 6.380264 0.223332 -0.632142 31 6 0 7.625032 0.627052 -1.205560 32 1 0 -1.531940 -2.012257 1.027366 33 1 0 -0.362458 1.029546 1.164173 34 1 0 -1.834805 0.404885 1.945663 35 1 0 -0.143713 -2.105451 -1.696713 36 1 0 -1.792610 -2.678745 -1.367352 37 1 0 -0.405884 -3.486457 -0.613708 38 1 0 -1.052406 1.228929 -1.322057 39 1 0 -2.797166 0.066037 -2.525143 40 1 0 -5.986651 -1.434907 0.949968 41 1 0 -5.197082 -0.306511 -3.121713 42 1 0 -3.540230 2.262353 2.292246 43 1 0 3.081813 -1.342833 3.205992 44 1 0 -2.693200 4.502179 -1.115158 45 1 0 5.103095 -0.938000 2.283149 46 1 0 3.093013 -0.114428 -1.422607 47 1 0 7.237087 -0.236641 1.294421 48 1 0 5.248635 0.588966 -2.431685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603971 4.267252 6.291342 0.000000 5 N 5.065629 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328567 8.708100 3.119142 4.800209 7 N 5.924175 4.724374 6.524997 2.776758 1.349319 8 N 7.146094 4.941301 6.337891 4.780572 2.188195 9 N 9.347200 12.836920 15.774154 9.533079 11.073348 10 C 3.855034 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663279 2.955943 6.379400 2.404623 1.447652 13 C 5.009701 2.369991 4.134902 2.417160 2.905839 14 C 3.915613 4.097599 6.379213 2.812165 5.019345 15 C 1.747908 4.142671 7.828810 3.018105 4.299113 16 C 5.222582 1.351158 3.588586 3.733996 3.458983 17 C 6.249029 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249737 9.964283 4.387583 5.646048 19 C 6.528530 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946987 3.786420 6.064072 4.199547 1.341379 22 C 1.711330 5.999793 10.139860 5.129210 5.858988 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627166 11.121977 5.182229 6.599862 25 C 7.065177 5.348265 6.575772 4.016011 2.087414 26 C 4.701655 8.713968 12.424580 6.547428 7.723587 27 C 4.970653 8.055281 11.063224 4.902559 6.682789 28 C 6.075740 9.988518 13.527977 7.469165 8.741916 29 C 6.288124 9.417438 12.283776 6.072181 7.833935 30 C 6.762371 10.309697 13.468971 7.269224 8.795588 31 C 8.187135 11.699648 14.728091 8.494214 10.032655 32 H 2.769453 2.339242 6.064694 3.302164 4.100264 33 H 3.272991 3.889419 7.435484 2.587782 2.072561 34 H 3.395219 2.302453 6.348842 3.352500 2.058586 35 H 4.378018 4.953637 6.936586 2.522884 5.184639 36 H 4.785773 3.911476 5.444614 3.097264 5.164600 37 H 3.825247 4.606208 7.062937 3.842025 5.932258 38 H 5.199043 4.597064 6.386038 0.976439 2.440789 39 H 6.456632 4.490666 4.496179 2.321715 3.855014 40 H 6.931662 2.570471 2.607492 5.836679 5.199619 41 H 8.349398 5.192342 2.596162 4.753845 5.450069 42 H 5.850905 3.408411 6.088296 4.873188 2.131038 43 H 2.446998 6.809605 11.099116 6.173005 6.681562 44 H 8.000523 6.350294 7.067630 4.610712 3.128576 45 H 4.433103 8.685797 12.660779 7.042569 7.965599 46 H 4.898829 7.437315 10.140938 3.976953 6.031766 47 H 6.776344 10.845250 14.520876 8.507258 9.645857 48 H 7.111679 9.897038 12.404840 6.229641 8.143614 6 7 8 9 10 6 N 0.000000 7 N 5.083139 0.000000 8 N 6.952944 2.253224 0.000000 9 N 7.606587 10.681265 12.678825 0.000000 10 C 3.224170 2.970456 4.485742 10.370033 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572230 2.424718 3.605066 10.414141 1.545752 13 C 4.664691 3.411212 4.380823 11.812131 1.533402 14 C 3.019106 5.375733 7.006757 10.087149 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515479 4.292293 4.646098 12.912489 2.575000 17 C 5.490906 3.698250 4.703211 12.204541 2.546233 18 C 1.376119 5.980598 7.747654 6.861637 4.431534 19 C 6.845333 5.212911 5.189186 14.208947 3.864437 20 C 6.825958 4.722364 5.238298 13.557957 3.841314 21 C 6.045947 2.196891 1.322757 12.266110 3.592383 22 C 2.313537 6.461599 7.933200 7.770891 4.805644 23 C 7.387939 5.367775 5.444547 14.479841 4.329657 24 C 2.451807 6.695910 8.596755 5.392259 5.540077 25 C 6.392531 1.322913 1.352326 11.723790 4.116077 26 C 3.740691 7.870484 9.662128 4.830556 6.826809 27 C 2.826851 6.505951 8.586384 4.832318 5.600754 28 C 4.874536 8.729456 10.589140 3.508879 7.925211 29 C 4.211455 7.517010 9.613760 3.510407 6.892684 30 C 5.067721 8.575646 10.571313 2.591161 7.958749 31 C 6.462399 9.707545 11.709326 1.162439 9.276189 32 H 3.327738 4.961398 6.080313 10.932577 2.142769 33 H 2.954651 2.728084 4.164349 9.436922 2.158644 34 H 4.049786 3.300329 3.916926 11.093590 2.193285 35 H 2.785944 5.282414 7.155231 9.300054 2.825146 36 H 4.056500 5.498393 6.956220 11.049920 2.763662 37 H 3.254021 6.380948 7.966988 10.131366 3.498595 38 H 3.777755 1.925354 4.054118 9.700624 1.932045 39 H 5.262237 3.551823 4.948271 11.501524 2.706502 40 H 7.577885 6.046855 5.739961 15.048890 4.727424 41 H 7.568123 5.301549 5.829050 13.968109 4.711478 42 H 6.396379 3.225999 2.151504 12.873575 4.000540 43 H 3.357286 7.318645 8.674083 7.742364 5.824544 44 H 7.097011 2.102349 2.148838 11.886326 4.950528 45 H 4.104015 8.277786 9.912142 5.632104 7.118155 46 H 2.444925 5.767893 7.928330 5.652853 4.819278 47 H 5.841530 9.676551 11.460770 3.490059 8.904350 48 H 4.841163 7.659350 9.816027 3.492967 7.220720 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824097 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438505 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450151 4.842504 5.822605 20 C 4.739935 4.802973 2.440806 4.679235 6.165202 21 C 4.893587 2.531437 3.603645 6.108203 5.427311 22 C 3.911266 4.569725 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935945 5.559449 7.037313 5.324591 3.581296 25 C 5.633597 3.473874 4.211660 6.558326 6.141742 26 C 6.165645 6.695184 8.331530 6.599624 4.727128 27 C 5.214504 5.811727 7.050162 5.366748 4.117581 28 C 7.356296 7.822906 9.434296 7.673185 5.973910 29 C 6.576290 7.078796 8.319427 6.637655 5.502616 30 C 7.537835 7.995417 9.434195 7.694611 6.303147 31 C 8.912042 9.317549 10.733015 9.000064 7.713593 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144954 2.576369 34 H 2.760915 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620472 6.463347 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911010 6.383690 5.610265 43 H 4.945876 5.446548 7.187401 5.796311 3.496817 44 H 6.481442 4.456799 5.009817 7.273568 6.979414 45 H 6.352648 6.870013 8.599409 6.907744 4.857677 46 H 4.559829 5.213292 6.203686 4.604369 3.708126 47 H 8.296549 8.725036 10.418675 8.649072 6.871381 48 H 7.039589 7.512589 8.569129 6.966241 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731625 4.287550 6.816627 4.489369 4.968108 22 C 6.652307 7.287900 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909684 7.790310 1.469619 9.260200 9.158668 25 C 4.868458 4.321521 7.245385 5.534887 5.046609 26 C 9.121541 9.147842 2.509727 10.486507 10.512989 27 C 8.108496 7.569874 2.479904 9.408996 8.940799 28 C 10.316315 10.141114 3.778347 11.673626 11.519063 29 C 9.428783 8.737535 3.759335 10.712056 10.097860 30 C 10.459655 9.962887 4.270505 11.781724 11.336339 31 C 11.804695 11.180051 5.699207 13.112178 12.543593 32 H 2.737067 3.848251 4.306414 3.965324 4.814161 33 H 4.134940 4.488026 3.615740 5.466169 5.743749 34 H 2.891696 4.127453 4.771051 4.169371 5.121765 35 H 4.557347 3.838206 4.084241 5.576599 4.990202 36 H 3.362630 2.994980 5.340598 4.143309 3.838146 37 H 4.538616 4.624577 4.295113 5.499224 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646622 1.083406 3.410365 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659540 4.779512 7.089184 4.344956 5.339368 43 H 7.570610 8.327175 2.219003 8.912167 9.579552 44 H 5.755358 4.870744 7.951394 6.316566 5.500901 45 H 9.244942 9.539863 2.743336 10.612681 10.879387 46 H 7.344944 6.609490 2.665950 8.600246 7.968659 47 H 11.248124 11.171498 4.654609 12.614362 12.548304 48 H 9.768592 8.819927 4.627223 10.996825 10.146693 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034209 8.842611 0.000000 24 C 7.809769 2.537811 9.794825 0.000000 25 C 2.087964 7.656291 5.589221 7.938354 0.000000 26 C 8.860962 3.027165 11.096148 1.402481 9.063287 27 C 7.964216 3.773351 9.752127 1.402074 7.737756 28 C 9.897150 4.409801 12.199401 2.423938 9.886074 29 C 9.100133 4.955238 10.985592 2.424430 8.681765 30 C 10.010126 5.216334 12.154660 2.801100 9.716581 31 C 11.236131 6.621421 13.424527 4.229821 10.792508 32 H 4.930143 4.212457 4.835370 5.685515 6.023397 33 H 3.204905 3.814903 6.126655 4.638949 3.869540 34 H 2.645420 4.587724 5.111642 6.034179 4.133730 35 H 6.388391 4.860809 5.730783 4.884353 6.510184 36 H 6.128439 5.779453 4.318536 6.387746 6.558242 37 H 6.990519 4.636659 5.932659 5.352262 7.578214 38 H 3.678116 5.655559 5.122436 5.609573 3.143102 39 H 4.679329 7.269670 3.373134 7.411562 4.271890 40 H 4.997362 8.505794 2.161842 9.976023 6.280264 41 H 5.756656 9.426394 2.144062 9.831602 5.516547 42 H 1.081221 6.931540 5.128250 8.198137 3.147717 43 H 7.601014 1.080641 9.813833 2.947279 8.460986 44 H 3.133524 8.476915 6.176834 8.503698 1.081383 45 H 9.019541 2.730976 11.340581 2.164020 9.448751 46 H 7.351772 4.035936 8.845529 2.145650 7.018419 47 H 10.754778 5.070998 13.190500 3.407457 10.803984 48 H 9.421971 5.897057 11.138253 3.408126 8.776294 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514961 8.387776 33 H 5.721143 4.944192 6.821101 6.181762 7.024316 34 H 7.062262 6.492046 8.281285 7.799349 8.611934 35 H 6.220037 4.672105 7.159057 5.857747 7.008482 36 H 7.680653 6.352826 8.737936 7.591627 8.703933 37 H 6.509312 5.543309 7.605429 6.793191 7.733995 38 H 6.934324 5.261400 7.787772 6.336975 7.532051 39 H 8.798641 7.011784 9.683943 8.086950 9.371948 40 H 11.143496 10.233287 12.379583 11.563773 12.577496 41 H 11.211143 9.483310 12.144321 10.562408 11.853844 42 H 9.180960 8.513972 10.297797 9.706038 10.541624 43 H 2.920385 4.319168 4.255578 5.319336 5.297539 44 H 9.627781 8.152960 10.338845 8.975372 10.043385 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341321 3.261744 0.000000 34 H 9.973369 2.603377 1.780094 0.000000 35 H 8.249922 3.058834 4.249792 4.735872 0.000000 36 H 9.982307 2.499366 4.712258 4.526215 1.776515 37 H 9.042504 2.476770 4.853559 4.871831 1.774490 38 H 8.699067 4.031753 2.587880 3.459652 3.476231 39 H 10.520373 4.305859 4.524070 4.585746 3.527388 40 H 13.934701 4.492636 6.144181 4.649093 6.449378 41 H 12.998069 5.792900 6.597534 6.122850 5.550076 42 H 11.814057 4.889319 3.590348 2.545345 6.820985 43 H 6.631974 5.145994 4.654053 5.368061 5.917949 44 H 11.022282 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837741 5.915709 7.074722 6.688142 46 H 4.597401 5.567254 4.465466 5.991521 3.809948 47 H 2.673270 8.950976 7.705406 9.117835 8.180193 48 H 2.674341 8.044102 6.678972 8.328876 6.072683 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977420 4.811925 0.000000 39 H 3.143794 4.689566 2.417420 0.000000 40 H 4.950463 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392283 7.163624 4.507817 5.346324 4.632107 43 H 6.816167 5.599041 6.648982 8.330259 9.345328 44 H 7.241570 8.324757 3.667312 4.655988 7.096517 45 H 7.994191 6.725717 7.455420 9.302788 11.180642 46 H 5.517978 4.926173 4.358810 5.995195 9.476976 47 H 9.725448 8.521577 8.815303 10.740899 13.282385 48 H 7.835168 7.203312 6.429926 8.063318 11.906438 41 42 43 44 45 41 H 0.000000 42 H 6.217328 0.000000 43 H 10.471576 7.594982 0.000000 44 H 5.780933 4.164694 9.283711 0.000000 45 H 11.649246 9.216800 2.258564 10.095853 0.000000 46 H 8.464605 7.965496 4.788844 7.408634 4.295500 47 H 13.195290 11.108159 4.705749 11.263796 2.454264 48 H 10.506712 10.117306 6.341164 8.950934 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319919241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1621 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2459 677. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000496 -0.000002307 -0.000001614 2 9 0.000000325 -0.000001735 -0.000000387 3 9 -0.000000203 0.000000982 0.000000247 4 8 -0.000000212 0.000001097 0.000000464 5 7 0.000000044 -0.000000797 0.000002283 6 7 0.000000081 -0.000000142 -0.000001115 7 7 -0.000000188 0.000000238 0.000002859 8 7 -0.000000012 -0.000000791 0.000004007 9 7 -0.000000303 0.000001869 -0.000000483 10 6 -0.000000008 0.000000055 0.000000127 11 6 0.000000109 -0.000000288 -0.000001166 12 6 0.000000126 -0.000000978 0.000001042 13 6 -0.000000091 0.000000274 0.000000179 14 6 -0.000000050 0.000000780 -0.000002070 15 6 0.000000192 -0.000000815 -0.000001238 16 6 0.000000121 -0.000000624 -0.000000010 17 6 -0.000000278 0.000001438 0.000000433 18 6 0.000000193 -0.000000887 -0.000001225 19 6 0.000000122 -0.000000398 -0.000000015 20 6 -0.000000334 0.000001693 0.000000450 21 6 0.000000137 -0.000001386 0.000002969 22 6 0.000000451 -0.000002068 -0.000001494 23 6 -0.000000153 0.000000764 0.000000198 24 6 0.000000094 -0.000000297 -0.000001101 25 6 -0.000000262 0.000000220 0.000003942 26 6 0.000000272 -0.000000944 -0.000001293 27 6 -0.000000120 0.000000928 -0.000000737 28 6 0.000000147 -0.000000378 -0.000001192 29 6 -0.000000219 0.000001475 -0.000000527 30 6 -0.000000112 0.000000821 -0.000000770 31 6 -0.000000284 0.000001372 -0.000000589 32 1 0.000000253 -0.000001005 -0.000001497 33 1 0.000000152 -0.000001089 0.000001075 34 1 0.000000303 -0.000001861 0.000000746 35 1 -0.000000188 0.000001519 -0.000001809 36 1 -0.000000116 0.000001148 -0.000002052 37 1 0.000000041 0.000000522 -0.000003009 38 1 -0.000000269 0.000001123 0.000001370 39 1 -0.000000417 0.000002151 0.000000601 40 1 0.000000207 -0.000001129 -0.000000234 41 1 -0.000000505 0.000002591 0.000000661 42 1 0.000000279 -0.000002248 0.000002725 43 1 0.000000587 -0.000002794 -0.000001645 44 1 -0.000000367 0.000000866 0.000004611 45 1 0.000000413 -0.000001883 -0.000001609 46 1 -0.000000235 0.000001404 -0.000000529 47 1 0.000000213 -0.000000892 -0.000001336 48 1 -0.000000431 0.000002408 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004611 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000013 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= -8.64D-12 DEPred=-2.52D-11 R= 3.43D-01 Trust test= 3.43D-01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-4.00575762D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 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A59 2.25335 0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 -0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 -0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.881893D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709289 2.571364 2 9 0 -3.564331 -1.101370 1.742728 3 9 0 -7.000661 -1.092414 -1.427728 4 8 0 -0.861640 0.273316 -1.259796 5 7 0 -2.120084 2.033936 0.719850 6 7 0 1.546550 -1.026236 0.237136 7 7 0 -1.816544 2.732709 -0.393811 8 7 0 -3.498995 3.732994 0.722346 9 7 0 8.638060 0.955732 -1.671386 10 6 0 -1.551097 -0.214871 -0.139030 11 6 0 -0.886727 -1.567973 0.262914 12 6 0 -1.421546 0.801590 1.018284 13 6 0 -3.028171 -0.455077 -0.473507 14 6 0 -0.802809 -2.519065 -0.932055 15 6 0 0.476091 -1.389265 0.874512 16 6 0 -3.962145 -0.883081 0.470045 17 6 0 -3.505829 -0.255428 -1.770190 18 6 0 2.646856 -0.972239 1.061828 19 6 0 -5.298110 -1.104217 0.181651 20 6 0 -4.838138 -0.464459 -2.111025 21 6 0 -3.125321 2.640834 1.368288 22 6 0 2.399013 -1.310581 2.369016 23 6 0 -5.713735 -0.885733 -1.123059 24 6 0 3.941202 -0.567678 0.495454 25 6 0 -2.673242 3.739745 -0.348573 26 6 0 5.121320 -0.598937 1.252619 27 6 0 4.005398 -0.136974 -0.837281 28 6 0 6.329457 -0.207902 0.701067 29 6 0 5.208879 0.255701 -1.400041 30 6 0 6.380254 0.223353 -0.632133 31 6 0 7.625020 0.627083 -1.205548 32 1 0 -1.531945 -2.012257 1.027371 33 1 0 -0.362448 1.029540 1.164159 34 1 0 -1.834798 0.404890 1.945654 35 1 0 -0.143716 -2.105474 -1.696706 36 1 0 -1.792617 -2.678756 -1.367345 37 1 0 -0.405898 -3.486473 -0.613693 38 1 0 -1.052403 1.228912 -1.322072 39 1 0 -2.797170 0.066018 -2.525146 40 1 0 -5.986652 -1.434891 0.949982 41 1 0 -5.197089 -0.306525 -3.121708 42 1 0 -3.540204 2.262375 2.292237 43 1 0 3.081813 -1.342853 3.205990 44 1 0 -2.693176 4.502173 -1.115186 45 1 0 5.103102 -0.938069 2.283129 46 1 0 3.092995 -0.114361 -1.422582 47 1 0 7.237091 -0.236690 1.294407 48 1 0 5.248613 0.589052 -2.431655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603980 4.267253 6.291343 0.000000 5 N 5.065641 3.600315 6.181115 2.932995 0.000000 6 N 2.560129 5.328561 8.708098 3.119138 4.800195 7 N 5.924188 4.724374 6.524999 2.776757 1.349319 8 N 7.146106 4.941307 6.337905 4.780575 2.188195 9 N 9.347199 12.836907 15.774152 9.533069 11.073311 10 C 3.855041 2.894823 5.668207 1.403493 2.473571 11 C 2.831674 3.094694 6.361181 2.389481 3.834542 12 C 3.663290 2.955943 6.379400 2.404623 1.447652 13 C 5.009705 2.369991 4.134902 2.417160 2.905841 14 C 3.915607 4.097601 6.379216 2.812164 5.019345 15 C 1.747907 4.142667 7.828809 3.018107 4.299111 16 C 5.222583 1.351158 3.588585 3.733996 3.458985 17 C 6.249033 3.613811 3.609941 2.744413 3.655376 18 C 2.535926 6.249731 9.964282 4.387584 5.646039 19 C 6.528529 2.333015 2.342845 4.863911 4.498612 20 C 7.393884 4.108485 2.353237 4.132969 4.652274 21 C 5.946998 3.786426 6.064083 4.199549 1.341379 22 C 1.711330 5.999790 10.139859 5.129217 5.858992 23 C 7.487971 3.588757 1.338551 4.990483 4.983484 24 C 3.976784 7.627158 11.121976 5.182226 6.599844 25 C 7.065189 5.348268 6.575781 4.016012 2.087414 26 C 4.701655 8.713964 12.424580 6.547432 7.723587 27 C 4.970653 8.055266 11.063220 4.902542 6.682742 28 C 6.075740 9.988512 13.527977 7.469165 8.741907 29 C 6.288124 9.417423 12.283772 6.072165 7.833886 30 C 6.762370 10.309686 13.468968 7.269216 8.795557 31 C 8.187134 11.699635 14.728088 8.494204 10.032620 32 H 2.769452 2.339240 6.064691 3.302164 4.100263 33 H 3.273004 3.889418 7.435485 2.587783 2.072561 34 H 3.395229 2.302451 6.348840 3.352500 2.058586 35 H 4.378011 4.953639 6.936593 2.522885 5.184640 36 H 4.785768 3.911480 5.444617 3.097259 5.164600 37 H 3.825236 4.606206 7.062937 3.842026 5.932258 38 H 5.199054 4.597064 6.386039 0.976439 2.440790 39 H 6.456636 4.490666 4.496179 2.321715 3.855016 40 H 6.931660 2.570471 2.607492 5.836680 5.199622 41 H 8.349400 5.192342 2.596162 4.753846 5.450072 42 H 5.850915 3.408419 6.088310 4.873191 2.131038 43 H 2.446998 6.809602 11.099115 6.173012 6.681567 44 H 8.000536 6.350297 7.067638 4.610712 3.128576 45 H 4.433103 8.685798 12.660780 7.042579 7.965618 46 H 4.898827 7.437295 10.140932 3.976925 6.031699 47 H 6.776344 10.845247 14.520877 8.507262 9.645859 48 H 7.111679 9.897019 12.404834 6.229618 8.143548 6 7 8 9 10 6 N 0.000000 7 N 5.083126 0.000000 8 N 6.952929 2.253224 0.000000 9 N 7.606587 10.681227 12.678772 0.000000 10 C 3.224164 2.970455 4.485745 10.370022 0.000000 11 C 2.492986 4.448787 5.927501 10.041522 1.560074 12 C 3.572217 2.424718 3.605066 10.414114 1.545752 13 C 4.664688 3.411212 4.380830 11.812123 1.533402 14 C 3.019112 5.375732 7.006761 10.087161 2.549144 15 C 1.297660 4.884208 6.485522 8.865571 2.552638 16 C 5.515475 4.292293 4.646107 12.912479 2.575000 17 C 5.490905 3.698251 4.703221 12.204536 2.546234 18 C 1.376119 5.980591 7.747641 6.861637 4.431532 19 C 6.845329 5.212912 5.189198 14.208940 3.864438 20 C 6.825958 4.722365 5.238311 13.557955 3.841315 21 C 6.045931 2.196891 1.322757 12.266064 3.592386 22 C 2.313537 6.461604 7.933200 7.770890 4.805647 23 C 7.387938 5.367776 5.444560 14.479837 4.329657 24 C 2.451807 6.695893 8.596731 5.392259 5.540071 25 C 6.392517 1.322913 1.352326 11.723741 4.116079 26 C 3.740690 7.870486 9.662124 4.830555 6.826810 27 C 2.826852 6.505902 8.586327 4.832318 5.600738 28 C 4.874535 8.729449 10.589126 3.508878 7.925209 29 C 4.211456 7.516957 9.613697 3.510407 6.892667 30 C 5.067721 8.575615 10.571271 2.591161 7.958739 31 C 6.462399 9.707509 11.709278 1.162439 9.276178 32 H 3.327739 4.961397 6.080315 10.932578 2.142768 33 H 2.954634 2.728086 4.164347 9.436891 2.158644 34 H 4.049774 3.300329 3.916926 11.093564 2.193284 35 H 2.785948 5.282414 7.155237 9.300065 2.825147 36 H 4.056504 5.498390 6.956226 11.049930 2.763661 37 H 3.254033 6.380947 7.966991 10.131390 3.498595 38 H 3.777748 1.925353 4.054119 9.700604 1.932044 39 H 5.262236 3.551824 4.948280 11.501521 2.706501 40 H 7.577881 6.046856 5.739972 15.048882 4.727425 41 H 7.568124 5.301551 5.829064 13.968109 4.711478 42 H 6.396364 3.225999 2.151504 12.873528 4.000544 43 H 3.357286 7.318653 8.674084 7.742362 5.824548 44 H 7.096997 2.102348 2.148838 11.886275 4.950528 45 H 4.104012 8.277809 9.912161 5.632104 7.118162 46 H 2.444928 5.767821 7.928253 5.652853 4.819253 47 H 5.841529 9.676556 11.460768 3.490059 8.904351 48 H 4.841164 7.659277 9.815943 3.492967 7.220698 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901989 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824099 4.485281 17 C 3.565947 3.638283 1.396210 3.623926 4.912812 18 C 3.671426 4.438497 5.901749 4.274158 2.218382 19 C 4.436437 4.399977 2.450150 4.842506 5.822603 20 C 4.739934 4.802973 2.440806 4.679237 6.165203 21 C 4.893588 2.531437 3.603652 6.108207 5.427309 22 C 3.911266 4.569728 6.185964 4.754910 2.436670 23 C 5.068174 5.084810 2.796362 5.178943 6.523633 24 C 4.935946 5.559434 7.037309 5.324597 3.581296 25 C 5.633597 3.473874 4.211664 6.558328 6.141741 26 C 6.165644 6.695183 8.331531 6.599621 4.727127 27 C 5.214506 5.811691 7.050150 5.366767 4.117582 28 C 7.356295 7.822899 9.434295 7.673185 5.973909 29 C 6.576292 7.078759 8.319415 6.637675 5.502616 30 C 7.537836 7.995394 9.434188 7.694622 6.303147 31 C 8.912042 9.317524 10.733007 9.000075 7.713592 32 H 1.094573 2.816027 2.629855 2.151243 2.108007 33 H 2.798961 1.093128 3.462963 4.144952 2.576366 34 H 2.760913 1.090029 2.831259 4.230334 3.115533 35 H 2.163581 4.177923 3.541201 1.090941 2.740124 36 H 2.170765 4.235768 2.696348 1.093023 3.440312 37 H 2.163395 4.699188 4.010652 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776473 3.743812 39 H 3.754064 3.871602 2.129349 3.632915 4.938599 40 H 5.147719 5.083965 3.426217 5.620474 6.463345 41 H 5.623712 5.711583 3.426258 5.385129 7.023324 42 H 5.082387 2.871508 3.911018 6.383695 5.610262 43 H 4.945876 5.446553 7.187403 5.796308 3.496818 44 H 6.481442 4.456799 5.009821 7.273570 6.979413 45 H 6.352645 6.870027 8.599414 6.907730 4.857675 46 H 4.559832 5.213240 6.203669 4.604401 3.708127 47 H 8.296548 8.725037 10.418677 8.649067 6.871380 48 H 7.039592 7.512541 8.569113 6.966268 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636041 6.810996 0.000000 19 C 1.384513 2.782517 7.994661 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731633 4.287558 6.816615 4.489379 4.968118 22 C 6.652306 7.287903 1.372822 8.004552 8.553540 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909678 7.790309 1.469619 9.260196 9.158668 25 C 4.868462 4.321527 7.245375 5.534893 5.046617 26 C 9.121539 9.147845 2.509726 10.486505 10.512991 27 C 8.108484 7.569867 2.479903 9.408987 8.940794 28 C 10.316312 10.141115 3.778347 11.673623 11.519065 29 C 9.428771 8.737528 3.759335 10.712047 10.097855 30 C 10.459646 9.962883 4.270504 11.781718 11.336337 31 C 11.804686 11.180047 5.699206 13.112171 12.543591 32 H 2.737064 3.848248 4.306415 3.965321 4.814158 33 H 4.134940 4.488027 3.615729 5.466168 5.743750 34 H 2.891694 4.127452 4.771043 4.169370 5.121764 35 H 4.557351 3.838212 4.084241 5.576604 4.990209 36 H 3.362633 2.994979 5.340599 4.143313 3.838147 37 H 4.538615 4.624577 4.295119 5.499223 5.569499 38 H 4.017312 2.902305 4.920626 5.072544 4.221581 39 H 3.350989 1.084197 6.601650 3.866640 2.149059 40 H 2.152548 3.865870 8.646619 1.083406 3.410364 41 H 3.841639 2.165542 8.914742 3.399809 1.084098 42 H 3.659551 4.779521 7.089171 4.344968 5.339379 43 H 7.570610 8.327178 2.219003 8.912165 9.579554 44 H 5.755363 4.870750 7.951385 6.316572 5.500909 45 H 9.244944 9.539868 2.743335 10.612682 10.879391 46 H 7.344928 6.609479 2.665950 8.600234 7.968651 47 H 11.248123 11.171501 4.654609 12.614361 12.548307 48 H 9.768577 8.819917 4.627223 10.996813 10.146686 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034220 8.842611 0.000000 24 C 7.809746 2.537811 9.794823 0.000000 25 C 2.087964 7.656295 5.589229 7.938333 0.000000 26 C 8.860958 3.027166 11.096149 1.402481 9.063286 27 C 7.964164 3.773350 9.752121 1.402074 7.737701 28 C 9.897136 4.409801 12.199400 2.423938 9.886063 29 C 9.100077 4.955237 10.985586 2.424430 8.681703 30 C 10.010088 5.216333 12.154656 2.801100 9.716543 31 C 11.236088 6.621420 13.424523 4.229821 10.792463 32 H 4.930145 4.212457 4.835367 5.685516 6.023397 33 H 3.204903 3.814907 6.126656 4.638930 3.869540 34 H 2.645420 4.587726 5.111641 6.034164 4.133730 35 H 6.388395 4.860805 5.730789 4.884357 6.510188 36 H 6.128444 5.779451 4.318539 6.387750 6.558243 37 H 6.990522 4.636656 5.932659 5.352275 7.578216 38 H 3.678117 5.655566 5.122436 5.609566 3.143103 39 H 4.679336 7.269674 3.373134 7.411562 4.271896 40 H 4.997372 8.505791 2.161842 9.976018 6.280270 41 H 5.756666 9.426396 2.144062 9.831603 5.516555 42 H 1.081221 6.931537 5.128262 8.198113 3.147717 43 H 7.601015 1.080641 9.813832 2.947278 8.460991 44 H 3.133524 8.476919 6.176842 8.503677 1.081383 45 H 9.019558 2.730978 11.340583 2.164020 9.448773 46 H 7.351701 4.035935 8.845520 2.145650 7.018341 47 H 10.754775 5.070999 13.190501 3.407457 10.803986 48 H 9.421897 5.897056 11.138244 3.408125 8.776211 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136431 8.072411 7.514964 8.387777 33 H 5.721142 4.944148 6.821093 6.181718 7.024289 34 H 7.062261 6.492013 8.281278 7.799315 8.611912 35 H 6.220030 4.672125 7.159055 5.857767 7.008491 36 H 7.680650 6.352842 8.737936 7.591643 8.703941 37 H 6.509310 5.543344 7.605434 6.793226 7.734016 38 H 6.934329 5.261370 7.787771 6.336945 7.532035 39 H 8.798645 7.011778 9.683945 8.086944 9.371946 40 H 11.143493 10.233277 12.379580 11.563763 12.577489 41 H 11.211146 9.483308 12.144324 10.562406 11.853845 42 H 9.180953 8.513922 10.297781 9.705983 10.541586 43 H 2.920386 4.319166 4.255578 5.319333 5.297537 44 H 9.627781 8.152903 10.338834 8.975308 10.043345 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341291 3.261743 0.000000 34 H 9.973345 2.603376 1.780094 0.000000 35 H 8.249932 3.058834 4.249789 4.735871 0.000000 36 H 9.982317 2.499367 4.712256 4.526215 1.776515 37 H 9.042526 2.476769 4.853557 4.871829 1.774490 38 H 8.699049 4.031752 2.587882 3.459652 3.476233 39 H 10.520370 4.305857 4.524071 4.585745 3.527394 40 H 13.934693 4.492633 6.144181 4.649091 6.449383 41 H 12.998069 5.792897 6.597536 6.122849 5.550083 42 H 11.814013 4.889322 3.590345 2.545345 6.820990 43 H 6.631972 5.145994 4.654058 5.368064 5.917944 44 H 11.022235 6.955344 4.763076 5.185874 7.106259 45 H 4.580463 6.837738 5.915726 7.074735 6.688126 46 H 4.597401 5.567257 4.465403 5.991476 3.809984 47 H 2.673269 8.950975 7.705407 9.117835 8.180185 48 H 2.674341 8.044106 6.678915 8.328833 6.072712 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977416 4.811925 0.000000 39 H 3.143790 4.689566 2.417421 0.000000 40 H 4.950468 6.148080 6.050198 4.949954 0.000000 41 H 4.505075 6.273573 4.772283 2.500857 4.298288 42 H 6.392291 7.163627 4.507818 5.346332 4.632120 43 H 6.816165 5.599037 6.648990 8.330263 9.345325 44 H 7.241570 8.324758 3.667312 4.655994 7.096522 45 H 7.994178 6.725698 7.455435 9.302795 11.180642 46 H 5.518005 4.926225 4.358762 5.995184 9.476964 47 H 9.725443 8.521574 8.815308 10.740904 13.282383 48 H 7.835193 7.203359 6.429883 8.063307 11.906426 41 42 43 44 45 41 H 0.000000 42 H 6.217340 0.000000 43 H 10.471579 7.594980 0.000000 44 H 5.780942 4.164694 9.283717 0.000000 45 H 11.649251 9.216814 2.258568 10.095877 0.000000 46 H 8.464600 7.965430 4.788841 7.408553 4.295500 47 H 13.195294 11.108154 4.705750 11.263799 2.454265 48 H 10.506708 10.117236 6.341161 8.950845 4.958070 46 47 48 46 H 0.000000 47 H 4.956867 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758238 0.0626004 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322999418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2967 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2315 1692. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000002383 -0.000001533 2 9 0.000000341 -0.000001781 -0.000000161 3 9 -0.000000220 0.000000977 0.000000219 4 8 -0.000000251 0.000001091 0.000000509 5 7 -0.000000081 -0.000000661 0.000002392 6 7 -0.000000009 -0.000000307 -0.000001063 7 7 -0.000000184 0.000000308 0.000002911 8 7 -0.000000094 -0.000000975 0.000004149 9 7 -0.000000372 0.000001829 -0.000000475 10 6 -0.000000114 -0.000000014 0.000000224 11 6 0.000000120 -0.000000324 -0.000001294 12 6 0.000000148 -0.000001097 0.000000991 13 6 -0.000000002 0.000000295 0.000000178 14 6 -0.000000072 0.000000859 -0.000002032 15 6 0.000000250 -0.000000642 -0.000001335 16 6 0.000000149 -0.000000525 -0.000000310 17 6 -0.000000240 0.000001444 0.000000485 18 6 0.000000292 -0.000000823 -0.000001249 19 6 -0.000000084 -0.000000421 -0.000000171 20 6 -0.000000332 0.000001694 0.000000447 21 6 0.000000147 -0.000001410 0.000002964 22 6 0.000000368 -0.000002039 -0.000001497 23 6 -0.000000048 0.000000746 0.000000411 24 6 0.000000130 -0.000000331 -0.000001066 25 6 -0.000000099 0.000000229 0.000003729 26 6 0.000000237 -0.000000886 -0.000001353 27 6 -0.000000114 0.000000886 -0.000000696 28 6 0.000000063 -0.000000350 -0.000001291 29 6 -0.000000115 0.000001454 -0.000000494 30 6 -0.000000064 0.000000835 -0.000000796 31 6 -0.000000293 0.000001381 -0.000000553 32 1 0.000000291 -0.000001058 -0.000001478 33 1 0.000000150 -0.000001071 0.000001058 34 1 0.000000318 -0.000001823 0.000000771 35 1 -0.000000200 0.000001494 -0.000001804 36 1 -0.000000105 0.000001131 -0.000002051 37 1 0.000000063 0.000000512 -0.000003038 38 1 -0.000000266 0.000001153 0.000001348 39 1 -0.000000440 0.000002165 0.000000582 40 1 0.000000259 -0.000001126 -0.000000220 41 1 -0.000000494 0.000002601 0.000000657 42 1 0.000000317 -0.000002211 0.000002659 43 1 0.000000594 -0.000002791 -0.000001629 44 1 -0.000000405 0.000000934 0.000004593 45 1 0.000000413 -0.000001855 -0.000001574 46 1 -0.000000246 0.000001388 -0.000000561 47 1 0.000000198 -0.000000880 -0.000001306 48 1 -0.000000442 0.000002376 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004593 RMS 0.000001253 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 0.000000045 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= 7.28D-12 DEPred=-3.88D-12 R=-1.87D+00 Trust test=-1.87D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-4.46407529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22761 0.77239 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 -0.00000 0.00000 2.55552 R15 2.19669 -0.00000 -0.00000 0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 0.00000 2.06844 R22 2.06571 0.00000 -0.00000 0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 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 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.785918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709274 2.571365 2 9 0 -3.564333 -1.101378 1.742723 3 9 0 -7.000657 -1.092417 -1.427740 4 8 0 -0.861641 0.273329 -1.259788 5 7 0 -2.120095 2.033936 0.719863 6 7 0 1.546554 -1.026234 0.237134 7 7 0 -1.816555 2.732715 -0.393794 8 7 0 -3.499017 3.732984 0.722360 9 7 0 8.638070 0.955701 -1.671397 10 6 0 -1.551098 -0.214865 -0.139026 11 6 0 -0.886724 -1.567967 0.262912 12 6 0 -1.421552 0.801591 1.018292 13 6 0 -3.028170 -0.455074 -0.473507 14 6 0 -0.802803 -2.519054 -0.932062 15 6 0 0.476093 -1.389258 0.874511 16 6 0 -3.962145 -0.883085 0.470041 17 6 0 -3.505826 -0.255419 -1.770190 18 6 0 2.646858 -0.972233 1.061827 19 6 0 -5.298109 -1.104223 0.181643 20 6 0 -4.838134 -0.464453 -2.111029 21 6 0 -3.125339 2.640824 1.368298 22 6 0 2.399013 -1.310568 2.369016 23 6 0 -5.713732 -0.885734 -1.123067 24 6 0 3.941206 -0.567678 0.495452 25 6 0 -2.673258 3.739746 -0.348556 26 6 0 5.121319 -0.598911 1.252626 27 6 0 4.005409 -0.137007 -0.837294 28 6 0 6.329457 -0.207884 0.701071 29 6 0 5.208891 0.255660 -1.400055 30 6 0 6.380262 0.223337 -0.632139 31 6 0 7.625029 0.627060 -1.205557 32 1 0 -1.531941 -2.012258 1.027367 33 1 0 -0.362455 1.029545 1.164169 34 1 0 -1.834803 0.404886 1.945661 35 1 0 -0.143714 -2.105456 -1.696712 36 1 0 -1.792611 -2.678748 -1.367351 37 1 0 -0.405888 -3.486461 -0.613705 38 1 0 -1.052406 1.228925 -1.322061 39 1 0 -2.797167 0.066032 -2.525144 40 1 0 -5.986651 -1.434903 0.949972 41 1 0 -5.197084 -0.306515 -3.121712 42 1 0 -3.540223 2.262359 2.292244 43 1 0 3.081813 -1.342838 3.205991 44 1 0 -2.693195 4.502178 -1.115165 45 1 0 5.103096 -0.938015 2.283144 46 1 0 3.093009 -0.114413 -1.422601 47 1 0 7.237088 -0.236652 1.294418 48 1 0 5.248630 0.588986 -2.431678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603973 4.267252 6.291342 0.000000 5 N 5.065632 3.600314 6.181113 2.932995 0.000000 6 N 2.560129 5.328565 8.708099 3.119141 4.800206 7 N 5.924178 4.724374 6.524997 2.776758 1.349319 8 N 7.146097 4.941302 6.337894 4.780573 2.188195 9 N 9.347200 12.836917 15.774154 9.533077 11.073338 10 C 3.855035 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663282 2.955943 6.379400 2.404623 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905839 14 C 3.915612 4.097600 6.379214 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018106 4.299112 16 C 5.222582 1.351158 3.588586 3.733996 3.458984 17 C 6.249030 3.613811 3.609941 2.744413 3.655374 18 C 2.535926 6.249736 9.964283 4.387583 5.646046 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393882 4.108485 2.353237 4.132969 4.652271 21 C 5.946990 3.786421 6.064075 4.199547 1.341379 22 C 1.711330 5.999792 10.139859 5.129212 5.858989 23 C 7.487971 3.588757 1.338551 4.990482 4.983482 24 C 3.976784 7.627164 11.121977 5.182229 6.599858 25 C 7.065180 5.348266 6.575774 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547429 7.723587 27 C 4.970653 8.055277 11.063223 4.902555 6.682778 28 C 6.075740 9.988516 13.527977 7.469165 8.741913 29 C 6.288124 9.417434 12.283775 6.072178 7.833923 30 C 6.762371 10.309695 13.468970 7.269222 8.795580 31 C 8.187134 11.699645 14.728091 8.494212 10.032646 32 H 2.769452 2.339242 6.064693 3.302164 4.100264 33 H 3.272994 3.889419 7.435485 2.587782 2.072561 34 H 3.395221 2.302453 6.348842 3.352500 2.058586 35 H 4.378017 4.953637 6.936588 2.522884 5.184639 36 H 4.785772 3.911477 5.444615 3.097262 5.164600 37 H 3.825245 4.606208 7.062937 3.842025 5.932258 38 H 5.199046 4.597064 6.386038 0.976439 2.440789 39 H 6.456633 4.490666 4.496179 2.321715 3.855015 40 H 6.931661 2.570471 2.607492 5.836680 5.199620 41 H 8.349399 5.192342 2.596162 4.753845 5.450070 42 H 5.850908 3.408413 6.088300 4.873189 2.131038 43 H 2.446998 6.809604 11.099116 6.173007 6.681563 44 H 8.000527 6.350295 7.067632 4.610712 3.128576 45 H 4.433103 8.685797 12.660779 7.042571 7.965603 46 H 4.898828 7.437310 10.140937 3.976947 6.031750 47 H 6.776344 10.845249 14.520876 8.507259 9.645857 48 H 7.111679 9.897033 12.404839 6.229636 8.143598 6 7 8 9 10 6 N 0.000000 7 N 5.083136 0.000000 8 N 6.952941 2.253224 0.000000 9 N 7.606587 10.681256 12.678811 0.000000 10 C 3.224168 2.970455 4.485743 10.370031 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572227 2.424718 3.605066 10.414134 1.545752 13 C 4.664691 3.411212 4.380825 11.812129 1.533402 14 C 3.019108 5.375733 7.006758 10.087152 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515478 4.292293 4.646100 12.912486 2.575000 17 C 5.490906 3.698250 4.703213 12.204540 2.546233 18 C 1.376119 5.980596 7.747651 6.861637 4.431534 19 C 6.845332 5.212911 5.189189 14.208945 3.864437 20 C 6.825958 4.722364 5.238302 13.557957 3.841314 21 C 6.045943 2.196891 1.322757 12.266098 3.592384 22 C 2.313537 6.461600 7.933200 7.770891 4.805645 23 C 7.387939 5.367775 5.444550 14.479840 4.329657 24 C 2.451807 6.695906 8.596749 5.392259 5.540076 25 C 6.392528 1.322913 1.352326 11.723778 4.116078 26 C 3.740691 7.870484 9.662126 4.830556 6.826810 27 C 2.826851 6.505940 8.586370 4.832317 5.600751 28 C 4.874536 8.729454 10.589136 3.508878 7.925211 29 C 4.211455 7.516998 9.613745 3.510406 6.892680 30 C 5.067721 8.575639 10.571302 2.591161 7.958746 31 C 6.462399 9.707536 11.709314 1.162439 9.276187 32 H 3.327738 4.961398 6.080314 10.932577 2.142769 33 H 2.954646 2.728085 4.164349 9.436914 2.158644 34 H 4.049783 3.300329 3.916926 11.093583 2.193285 35 H 2.785945 5.282414 7.155233 9.300057 2.825146 36 H 4.056501 5.498392 6.956221 11.049922 2.763662 37 H 3.254024 6.380948 7.966989 10.131372 3.498595 38 H 3.777754 1.925354 4.054118 9.700619 1.932045 39 H 5.262237 3.551823 4.948274 11.501523 2.706502 40 H 7.577884 6.046855 5.739964 15.048888 4.727424 41 H 7.568123 5.301550 5.829054 13.968110 4.711478 42 H 6.396375 3.225999 2.151504 12.873563 4.000541 43 H 3.357286 7.318647 8.674083 7.742364 5.824545 44 H 7.097008 2.102349 2.148838 11.886314 4.950528 45 H 4.104014 8.277791 9.912146 5.632104 7.118157 46 H 2.444926 5.767877 7.928312 5.652853 4.819273 47 H 5.841530 9.676551 11.460768 3.490059 8.904350 48 H 4.841163 7.659333 9.816007 3.492966 7.220715 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901991 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438503 5.901750 4.274156 2.218382 19 C 4.436438 4.399977 2.450150 4.842505 5.822604 20 C 4.739935 4.802973 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603647 6.108205 5.427311 22 C 3.911266 4.569726 6.185963 4.754912 2.436670 23 C 5.068174 5.084810 2.796362 5.178942 6.523633 24 C 4.935946 5.559445 7.037313 5.324592 3.581296 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165645 6.695183 8.331530 6.599623 4.727128 27 C 5.214505 5.811718 7.050159 5.366752 4.117581 28 C 7.356295 7.822904 9.434296 7.673185 5.973910 29 C 6.576291 7.078787 8.319424 6.637660 5.502616 30 C 7.537836 7.995411 9.434193 7.694614 6.303147 31 C 8.912042 9.317543 10.733013 9.000066 7.713592 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798962 1.093128 3.462963 4.144954 2.576368 34 H 2.760914 1.090029 2.831260 4.230335 3.115535 35 H 2.163581 4.177923 3.541198 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632914 4.938598 40 H 5.147719 5.083965 3.426217 5.620473 6.463346 41 H 5.623712 5.711582 3.426257 5.385127 7.023323 42 H 5.082385 2.871509 3.911012 6.383692 5.610265 43 H 4.945876 5.446549 7.187401 5.796310 3.496818 44 H 6.481442 4.456799 5.009818 7.273568 6.979414 45 H 6.352647 6.870016 8.599410 6.907741 4.857677 46 H 4.559830 5.213280 6.203682 4.604376 3.708127 47 H 8.296549 8.725035 10.418676 8.649071 6.871381 48 H 7.039590 7.512578 8.569126 6.966247 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636044 6.810996 0.000000 19 C 1.384513 2.782517 7.994664 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731627 4.287552 6.816624 4.489372 4.968111 22 C 6.652306 7.287901 1.372822 8.004553 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909682 7.790310 1.469619 9.260199 9.158668 25 C 4.868459 4.321523 7.245383 5.534888 5.046611 26 C 9.121540 9.147843 2.509727 10.486506 10.512990 27 C 8.108493 7.569872 2.479904 9.408994 8.940798 28 C 10.316314 10.141114 3.778347 11.673625 11.519064 29 C 9.428780 8.737534 3.759335 10.712054 10.097859 30 C 10.459653 9.962886 4.270505 11.781723 11.336338 31 C 11.804692 11.180050 5.699206 13.112176 12.543593 32 H 2.737066 3.848250 4.306414 3.965324 4.814160 33 H 4.134940 4.488026 3.615737 5.466169 5.743749 34 H 2.891696 4.127453 4.771049 4.169371 5.121765 35 H 4.557348 3.838207 4.084241 5.576600 4.990203 36 H 3.362631 2.994980 5.340598 4.143310 3.838146 37 H 4.538616 4.624577 4.295114 5.499224 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659543 4.779515 7.089181 4.344960 5.339371 43 H 7.570610 8.327176 2.219003 8.912166 9.579552 44 H 5.755359 4.870745 7.951392 6.316567 5.500903 45 H 9.244942 9.539864 2.743336 10.612681 10.879388 46 H 7.344940 6.609488 2.665950 8.600243 7.968657 47 H 11.248124 11.171499 4.654609 12.614361 12.548305 48 H 9.768589 8.819925 4.627223 10.996822 10.146692 21 22 23 24 25 21 C 0.000000 22 C 6.865377 0.000000 23 C 5.034212 8.842611 0.000000 24 C 7.809763 2.537811 9.794825 0.000000 25 C 2.087964 7.656292 5.589223 7.938349 0.000000 26 C 8.860961 3.027165 11.096149 1.402481 9.063286 27 C 7.964204 3.773351 9.752126 1.402074 7.737743 28 C 9.897146 4.409801 12.199401 2.423938 9.886071 29 C 9.100120 4.955238 10.985591 2.424430 8.681750 30 C 10.010116 5.216334 12.154659 2.801100 9.716572 31 C 11.236120 6.621421 13.424526 4.229821 10.792497 32 H 4.930144 4.212457 4.835369 5.685515 6.023397 33 H 3.204905 3.814904 6.126655 4.638944 3.869540 34 H 2.645420 4.587724 5.111642 6.034175 4.133730 35 H 6.388392 4.860808 5.730785 4.884354 6.510185 36 H 6.128440 5.779453 4.318537 6.387747 6.558242 37 H 6.990520 4.636659 5.932659 5.352265 7.578215 38 H 3.678116 5.655561 5.122436 5.609572 3.143103 39 H 4.679331 7.269671 3.373134 7.411562 4.271892 40 H 4.997364 8.505793 2.161842 9.976022 6.280265 41 H 5.756659 9.426394 2.144062 9.831603 5.516549 42 H 1.081221 6.931539 5.128253 8.198130 3.147717 43 H 7.601014 1.080641 9.813832 2.947279 8.460988 44 H 3.133524 8.476917 6.176836 8.503693 1.081383 45 H 9.019544 2.730977 11.340581 2.164020 9.448756 46 H 7.351755 4.035936 8.845527 2.145650 7.018401 47 H 10.754776 5.070998 13.190500 3.407457 10.803984 48 H 9.421953 5.897057 11.138251 3.408125 8.776275 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136429 8.072411 7.514962 8.387777 33 H 5.721142 4.944182 6.821099 6.181751 7.024309 34 H 7.062262 6.492038 8.281283 7.799341 8.611928 35 H 6.220035 4.672110 7.159057 5.857752 7.008484 36 H 7.680653 6.352829 8.737937 7.591631 8.703935 37 H 6.509312 5.543317 7.605430 6.793199 7.734000 38 H 6.934325 5.261393 7.787772 6.336968 7.532048 39 H 8.798642 7.011783 9.683944 8.086949 9.371948 40 H 11.143495 10.233284 12.379582 11.563771 12.577494 41 H 11.211144 9.483310 12.144322 10.562408 11.853845 42 H 9.180957 8.513960 10.297792 9.706024 10.541614 43 H 2.920385 4.319168 4.255578 5.319335 5.297539 44 H 9.627781 8.152946 10.338842 8.975357 10.043376 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341313 3.261744 0.000000 34 H 9.973363 2.603377 1.780094 0.000000 35 H 8.249924 3.058834 4.249791 4.735872 0.000000 36 H 9.982309 2.499366 4.712258 4.526215 1.776515 37 H 9.042509 2.476770 4.853558 4.871831 1.774490 38 H 8.699063 4.031753 2.587880 3.459652 3.476231 39 H 10.520372 4.305858 4.524070 4.585745 3.527389 40 H 13.934699 4.492635 6.144181 4.649093 6.449379 41 H 12.998069 5.792899 6.597535 6.122849 5.550078 42 H 11.814045 4.889320 3.590347 2.545345 6.820986 43 H 6.631973 5.145994 4.654054 5.368062 5.917948 44 H 11.022271 6.955344 4.763076 5.185874 7.106256 45 H 4.580463 6.837740 5.915712 7.074724 6.688138 46 H 4.597401 5.567254 4.465451 5.991510 3.809956 47 H 2.673269 8.950976 7.705406 9.117834 8.180191 48 H 2.674341 8.044103 6.678958 8.328866 6.072690 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977419 4.811925 0.000000 39 H 3.143793 4.689565 2.417420 0.000000 40 H 4.950465 6.148081 6.050197 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392285 7.163625 4.507817 5.346326 4.632111 43 H 6.816166 5.599040 6.648984 8.330260 9.345327 44 H 7.241570 8.324757 3.667312 4.655990 7.096518 45 H 7.994188 6.725713 7.455423 9.302790 11.180641 46 H 5.517984 4.926185 4.358799 5.995193 9.476974 47 H 9.725447 8.521577 8.815304 10.740900 13.282384 48 H 7.835174 7.203323 6.429916 8.063316 11.906436 41 42 43 44 45 41 H 0.000000 42 H 6.217332 0.000000 43 H 10.471577 7.594981 0.000000 44 H 5.780935 4.164694 9.283712 0.000000 45 H 11.649248 9.216802 2.258565 10.095858 0.000000 46 H 8.464604 7.965481 4.788843 7.408616 4.295500 47 H 13.195291 11.108156 4.705749 11.263796 2.454264 48 H 10.506712 10.117289 6.341163 8.950914 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758242 0.0626002 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7320640227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 931. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3033 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 931. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000504 -0.000002312 -0.000001600 2 9 0.000000329 -0.000001741 -0.000000354 3 9 -0.000000185 0.000000985 0.000000249 4 8 -0.000000222 0.000001092 0.000000469 5 7 0.000000099 -0.000000778 0.000002211 6 7 0.000000058 -0.000000176 -0.000001107 7 7 -0.000000216 0.000000269 0.000002882 8 7 -0.000000036 -0.000000773 0.000003993 9 7 -0.000000315 0.000001858 -0.000000483 10 6 0.000000003 0.000000063 0.000000138 11 6 0.000000133 -0.000000301 -0.000001192 12 6 0.000000127 -0.000000991 0.000001051 13 6 -0.000000045 0.000000284 0.000000175 14 6 -0.000000048 0.000000802 -0.000002068 15 6 0.000000188 -0.000000790 -0.000001260 16 6 0.000000138 -0.000000620 0.000000006 17 6 -0.000000300 0.000001443 0.000000389 18 6 0.000000248 -0.000000865 -0.000001204 19 6 0.000000056 -0.000000407 -0.000000049 20 6 -0.000000316 0.000001697 0.000000452 21 6 0.000000099 -0.000001377 0.000002995 22 6 0.000000440 -0.000002066 -0.000001518 23 6 -0.000000169 0.000000760 0.000000210 24 6 0.000000080 -0.000000304 -0.000001098 25 6 -0.000000207 0.000000156 0.000003942 26 6 0.000000240 -0.000000941 -0.000001298 27 6 -0.000000123 0.000000913 -0.000000716 28 6 0.000000137 -0.000000379 -0.000001180 29 6 -0.000000234 0.000001470 -0.000000536 30 6 -0.000000106 0.000000828 -0.000000779 31 6 -0.000000247 0.000001389 -0.000000600 32 1 0.000000245 -0.000001014 -0.000001487 33 1 0.000000144 -0.000001093 0.000001069 34 1 0.000000301 -0.000001858 0.000000755 35 1 -0.000000195 0.000001512 -0.000001802 36 1 -0.000000120 0.000001144 -0.000002053 37 1 0.000000045 0.000000519 -0.000003012 38 1 -0.000000271 0.000001128 0.000001368 39 1 -0.000000420 0.000002153 0.000000604 40 1 0.000000215 -0.000001129 -0.000000226 41 1 -0.000000502 0.000002592 0.000000666 42 1 0.000000270 -0.000002257 0.000002749 43 1 0.000000585 -0.000002795 -0.000001648 44 1 -0.000000376 0.000000875 0.000004611 45 1 0.000000415 -0.000001882 -0.000001609 46 1 -0.000000234 0.000001405 -0.000000531 47 1 0.000000219 -0.000000896 -0.000001328 48 1 -0.000000432 0.000002409 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004611 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000011 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -1.36D-11 DEPred=-1.79D-11 R= 7.64D-01 Trust test= 7.64D-01 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.75074486D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 -0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 -0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 0.00000 0.00000 -0.00000 -0.00000 1.89467 A25 1.94538 0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 -0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 -0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 -0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 -0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 -0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 -0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 -0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 -0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 -0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A55 2.14395 0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 -0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 -0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 -0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12280 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 -0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 -0.00000 0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 0.00000 0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 0.00000 0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 0.00000 -0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13333 0.00000 0.00000 -0.00000 -0.00000 3.13333 D5 -2.80375 -0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10329 -0.00000 0.00000 0.00000 0.00000 3.10329 D9 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 0.00000 0.00000 0.00000 0.00000 -0.98961 D11 1.09528 -0.00000 0.00000 0.00000 0.00000 1.09528 D12 -3.12681 0.00000 0.00000 0.00000 0.00000 -3.12680 D13 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 D14 -2.09485 -0.00000 0.00000 0.00000 0.00000 -2.09485 D15 -0.03375 0.00000 0.00000 0.00000 0.00000 -0.03375 D16 -0.00619 -0.00000 0.00000 0.00000 0.00000 -0.00619 D17 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D18 -3.10328 0.00000 0.00000 -0.00000 -0.00000 -3.10328 D19 0.04556 0.00000 0.00000 -0.00000 -0.00000 0.04556 D20 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00668 D21 -3.12327 0.00000 0.00000 0.00000 0.00000 -3.12327 D22 0.00322 0.00000 0.00000 -0.00000 -0.00000 0.00322 D23 -3.13440 0.00000 0.00000 0.00000 0.00000 -3.13440 D24 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D27 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 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0.00000 -0.00000 -0.00000 1.14110 D48 -3.09023 0.00000 0.00000 -0.00000 -0.00000 -3.09023 D49 0.05674 0.00000 0.00000 0.00000 0.00000 0.05674 D50 1.13269 0.00000 0.00000 -0.00000 -0.00000 1.13268 D51 -2.00353 0.00000 0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 -0.00000 0.00000 0.00000 0.00000 -0.97995 D53 2.16702 -0.00000 0.00000 0.00000 0.00000 2.16703 D54 1.12570 0.00000 0.00000 0.00000 0.00000 1.12570 D55 -0.97618 0.00000 0.00000 0.00000 0.00000 -0.97618 D56 -3.06617 0.00000 0.00000 0.00000 0.00000 -3.06617 D57 -1.06771 -0.00000 0.00000 0.00000 0.00000 -1.06771 D58 3.11360 -0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02361 -0.00000 0.00000 0.00000 0.00000 1.02362 D60 -3.11752 0.00000 0.00000 0.00000 0.00000 -3.11752 D61 1.06379 0.00000 0.00000 0.00000 0.00000 1.06379 D62 -1.02620 0.00000 0.00000 0.00000 0.00000 -1.02620 D63 1.92719 0.00000 0.00000 0.00001 0.00001 1.92719 D64 -1.24111 0.00000 0.00000 0.00001 0.00001 -1.24110 D65 -2.17870 0.00000 0.00000 0.00001 0.00001 -2.17869 D66 0.93619 0.00000 0.00000 0.00001 0.00001 0.93619 D67 -0.11111 0.00000 0.00000 0.00001 0.00001 -0.11110 D68 3.00378 0.00000 0.00000 0.00001 0.00001 3.00379 D69 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D70 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D71 3.13620 -0.00000 0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D74 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D75 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D86 -3.13558 -0.00000 0.00000 0.00000 0.00000 -3.13558 D87 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D88 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D89 -3.04735 0.00000 0.00000 0.00002 0.00002 -3.04733 D90 0.09482 0.00000 0.00000 0.00002 0.00002 0.09484 D91 0.09873 0.00000 0.00000 0.00002 0.00002 0.09875 D92 -3.04228 0.00000 0.00000 0.00002 0.00002 -3.04226 D93 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D102 0.01224 0.00000 0.00000 0.00000 0.00000 0.01225 D103 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00000 0.00000 -3.12992 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14008 D109 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13215 0.00000 0.00000 -0.00000 -0.00000 3.13215 D112 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 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=-1.469444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709283 2.571365 2 9 0 -3.564332 -1.101372 1.742727 3 9 0 -7.000659 -1.092415 -1.427733 4 8 0 -0.861640 0.273320 -1.259793 5 7 0 -2.120088 2.033936 0.719854 6 7 0 1.546551 -1.026235 0.237136 7 7 0 -1.816547 2.732711 -0.393807 8 7 0 -3.499003 3.732991 0.722349 9 7 0 8.638063 0.955722 -1.671390 10 6 0 -1.551097 -0.214869 -0.139028 11 6 0 -0.886726 -1.567971 0.262914 12 6 0 -1.421548 0.801590 1.018287 13 6 0 -3.028171 -0.455076 -0.473507 14 6 0 -0.802807 -2.519062 -0.932056 15 6 0 0.476092 -1.389263 0.874513 16 6 0 -3.962145 -0.883082 0.470044 17 6 0 -3.505827 -0.255426 -1.770190 18 6 0 2.646857 -0.972237 1.061828 19 6 0 -5.298109 -1.104219 0.181648 20 6 0 -4.838136 -0.464458 -2.111026 21 6 0 -3.125327 2.640831 1.368290 22 6 0 2.399013 -1.310576 2.369017 23 6 0 -5.713734 -0.885734 -1.123062 24 6 0 3.941203 -0.567678 0.495454 25 6 0 -2.673247 3.739745 -0.348569 26 6 0 5.121320 -0.598933 1.252620 27 6 0 4.005401 -0.136980 -0.837284 28 6 0 6.329458 -0.207901 0.701066 29 6 0 5.208882 0.255692 -1.400044 30 6 0 6.380256 0.223348 -0.632135 31 6 0 7.625023 0.627076 -1.205552 32 1 0 -1.531944 -2.012257 1.027371 33 1 0 -0.362451 1.029542 1.164163 34 1 0 -1.834800 0.404889 1.945657 35 1 0 -0.143716 -2.105469 -1.696707 36 1 0 -1.792615 -2.678754 -1.367345 37 1 0 -0.405894 -3.486469 -0.613695 38 1 0 -1.052403 1.228916 -1.322068 39 1 0 -2.797168 0.066022 -2.525146 40 1 0 -5.986652 -1.434894 0.949979 41 1 0 -5.197087 -0.306523 -3.121710 42 1 0 -3.540211 2.262371 2.292238 43 1 0 3.081814 -1.342847 3.205991 44 1 0 -2.693182 4.502174 -1.115181 45 1 0 5.103102 -0.938060 2.283131 46 1 0 3.092998 -0.114370 -1.422586 47 1 0 7.237092 -0.236685 1.294407 48 1 0 5.248616 0.589039 -2.431660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603977 4.267253 6.291343 0.000000 5 N 5.065638 3.600315 6.181115 2.932995 0.000000 6 N 2.560129 5.328562 8.708098 3.119139 4.800199 7 N 5.924185 4.724374 6.524999 2.776758 1.349319 8 N 7.146104 4.941305 6.337901 4.780574 2.188195 9 N 9.347199 12.836910 15.774152 9.533071 11.073319 10 C 3.855039 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389481 3.834542 12 C 3.663288 2.955943 6.379400 2.404623 1.447652 13 C 5.009704 2.369991 4.134902 2.417160 2.905840 14 C 3.915608 4.097600 6.379215 2.812164 5.019345 15 C 1.747907 4.142668 7.828809 3.018106 4.299111 16 C 5.222583 1.351158 3.588586 3.733996 3.458985 17 C 6.249032 3.613811 3.609941 2.744413 3.655375 18 C 2.535926 6.249733 9.964282 4.387583 5.646042 19 C 6.528530 2.333015 2.342845 4.863911 4.498612 20 C 7.393884 4.108485 2.353237 4.132969 4.652273 21 C 5.946996 3.786424 6.064080 4.199548 1.341379 22 C 1.711330 5.999791 10.139859 5.129215 5.858991 23 C 7.487971 3.588757 1.338551 4.990482 4.983483 24 C 3.976784 7.627160 11.121976 5.182226 6.599848 25 C 7.065187 5.348267 6.575779 4.016012 2.087414 26 C 4.701655 8.713966 12.424580 6.547431 7.723589 27 C 4.970653 8.055269 11.063220 4.902545 6.682751 28 C 6.075740 9.988514 13.527977 7.469165 8.741911 29 C 6.288124 9.417426 12.283772 6.072167 7.833895 30 C 6.762370 10.309689 13.468968 7.269217 8.795564 31 C 8.187134 11.699638 14.728088 8.494206 10.032628 32 H 2.769452 2.339241 6.064692 3.302164 4.100263 33 H 3.273001 3.889418 7.435485 2.587783 2.072561 34 H 3.395227 2.302452 6.348841 3.352500 2.058586 35 H 4.378013 4.953638 6.936591 2.522884 5.184639 36 H 4.785770 3.911479 5.444616 3.097261 5.164600 37 H 3.825239 4.606207 7.062937 3.842026 5.932258 38 H 5.199052 4.597064 6.386039 0.976439 2.440789 39 H 6.456635 4.490666 4.496179 2.321715 3.855016 40 H 6.931661 2.570471 2.607492 5.836680 5.199621 41 H 8.349400 5.192342 2.596162 4.753846 5.450071 42 H 5.850913 3.408417 6.088306 4.873190 2.131038 43 H 2.446998 6.809604 11.099116 6.173010 6.681566 44 H 8.000533 6.350296 7.067636 4.610712 3.128576 45 H 4.433103 8.685800 12.660780 7.042577 7.965618 46 H 4.898828 7.437299 10.140932 3.976929 6.031710 47 H 6.776344 10.845249 14.520877 8.507262 9.645861 48 H 7.111679 9.897022 12.404834 6.229621 8.143560 6 7 8 9 10 6 N 0.000000 7 N 5.083129 0.000000 8 N 6.952933 2.253224 0.000000 9 N 7.606587 10.681235 12.678784 0.000000 10 C 3.224165 2.970455 4.485744 10.370024 0.000000 11 C 2.492986 4.448788 5.927500 10.041522 1.560074 12 C 3.572220 2.424718 3.605066 10.414120 1.545752 13 C 4.664689 3.411212 4.380828 11.812124 1.533402 14 C 3.019110 5.375732 7.006760 10.087158 2.549144 15 C 1.297660 4.884208 6.485523 8.865571 2.552638 16 C 5.515476 4.292293 4.646104 12.912481 2.575000 17 C 5.490905 3.698251 4.703218 12.204536 2.546234 18 C 1.376119 5.980592 7.747645 6.861637 4.431532 19 C 6.845330 5.212912 5.189195 14.208941 3.864438 20 C 6.825958 4.722365 5.238308 13.557954 3.841315 21 C 6.045935 2.196891 1.322757 12.266075 3.592385 22 C 2.313537 6.461603 7.933201 7.770890 4.805646 23 C 7.387938 5.367776 5.444556 14.479837 4.329657 24 C 2.451807 6.695897 8.596737 5.392259 5.540072 25 C 6.392520 1.322913 1.352326 11.723752 4.116078 26 C 3.740691 7.870488 9.662128 4.830555 6.826811 27 C 2.826852 6.505911 8.586338 4.832317 5.600741 28 C 4.874535 8.729452 10.589132 3.508878 7.925210 29 C 4.211456 7.516967 9.613709 3.510406 6.892670 30 C 5.067721 8.575622 10.571281 2.591161 7.958741 31 C 6.462399 9.707516 11.709289 1.162439 9.276180 32 H 3.327739 4.961397 6.080315 10.932578 2.142768 33 H 2.954638 2.728085 4.164348 9.436898 2.158644 34 H 4.049777 3.300329 3.916926 11.093570 2.193285 35 H 2.785947 5.282414 7.155235 9.300063 2.825147 36 H 4.056503 5.498391 6.956224 11.049928 2.763662 37 H 3.254030 6.380948 7.966990 10.131384 3.498595 38 H 3.777750 1.925353 4.054119 9.700608 1.932044 39 H 5.262236 3.551824 4.948278 11.501520 2.706501 40 H 7.577882 6.046856 5.739969 15.048884 4.727424 41 H 7.568123 5.301551 5.829060 13.968108 4.711478 42 H 6.396368 3.225999 2.151504 12.873540 4.000543 43 H 3.357286 7.318651 8.674085 7.742362 5.824547 44 H 7.097000 2.102349 2.148838 11.886286 4.950528 45 H 4.104012 8.277807 9.912162 5.632104 7.118161 46 H 2.444928 5.767832 7.928266 5.652853 4.819257 47 H 5.841529 9.676557 11.460772 3.490059 8.904352 48 H 4.841164 7.659289 9.815958 3.492967 7.220702 11 12 13 14 15 11 C 0.000000 12 C 2.543903 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069617 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824098 4.485282 17 C 3.565947 3.638283 1.396210 3.623926 4.912812 18 C 3.671426 4.438500 5.901749 4.274157 2.218382 19 C 4.436437 4.399977 2.450150 4.842506 5.822603 20 C 4.739934 4.802973 2.440806 4.679236 6.165203 21 C 4.893588 2.531437 3.603650 6.108206 5.427310 22 C 3.911266 4.569728 6.185964 4.754910 2.436670 23 C 5.068174 5.084810 2.796362 5.178943 6.523633 24 C 4.935946 5.559438 7.037310 5.324595 3.581296 25 C 5.633597 3.473874 4.211663 6.558328 6.141741 26 C 6.165644 6.695185 8.331531 6.599620 4.727128 27 C 5.214506 5.811698 7.050152 5.366764 4.117582 28 C 7.356295 7.822902 9.434295 7.673184 5.973909 29 C 6.576291 7.078766 8.319417 6.637671 5.502616 30 C 7.537836 7.995399 9.434189 7.694619 6.303147 31 C 8.912042 9.317530 10.733009 9.000072 7.713592 32 H 1.094573 2.816027 2.629856 2.151243 2.108007 33 H 2.798961 1.093128 3.462963 4.144953 2.576367 34 H 2.760914 1.090029 2.831259 4.230334 3.115534 35 H 2.163581 4.177923 3.541200 1.090941 2.740125 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699188 4.010652 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776473 3.743811 39 H 3.754064 3.871602 2.129349 3.632915 4.938599 40 H 5.147719 5.083965 3.426217 5.620473 6.463345 41 H 5.623712 5.711582 3.426258 5.385128 7.023323 42 H 5.082386 2.871509 3.911016 6.383694 5.610263 43 H 4.945876 5.446552 7.187402 5.796309 3.496818 44 H 6.481442 4.456799 5.009820 7.273569 6.979413 45 H 6.352645 6.870027 8.599414 6.907731 4.857676 46 H 4.559832 5.213249 6.203671 4.604395 3.708127 47 H 8.296548 8.725039 10.418677 8.649067 6.871380 48 H 7.039591 7.512550 8.569115 6.966263 6.133632 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636042 6.810996 0.000000 19 C 1.384513 2.782517 7.994662 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731631 4.287556 6.816618 4.489376 4.968116 22 C 6.652306 7.287902 1.372822 8.004553 8.553539 23 C 2.367712 2.385564 8.641800 1.386632 1.385719 24 C 7.909679 7.790309 1.469619 9.260197 9.158667 25 C 4.868461 4.321526 7.245378 5.534891 5.046615 26 C 9.121540 9.147844 2.509726 10.486506 10.512991 27 C 8.108486 7.569867 2.479904 9.408989 8.940794 28 C 10.316313 10.141114 3.778347 11.673624 11.519064 29 C 9.428773 8.737529 3.759335 10.712048 10.097855 30 C 10.459648 9.962883 4.270504 11.781719 11.336336 31 C 11.804687 11.180047 5.699206 13.112172 12.543590 32 H 2.737065 3.848249 4.306414 3.965322 4.814159 33 H 4.134940 4.488027 3.615732 5.466169 5.743750 34 H 2.891695 4.127453 4.771046 4.169370 5.121764 35 H 4.557350 3.838210 4.084241 5.576602 4.990206 36 H 3.362632 2.994980 5.340599 4.143312 3.838146 37 H 4.538615 4.624577 4.295117 5.499223 5.569499 38 H 4.017312 2.902305 4.920626 5.072544 4.221581 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646620 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659548 4.779519 7.089175 4.344965 5.339376 43 H 7.570610 8.327177 2.219003 8.912166 9.579554 44 H 5.755362 4.870748 7.951387 6.316570 5.500907 45 H 9.244944 9.539867 2.743335 10.612683 10.879390 46 H 7.344930 6.609480 2.665950 8.600235 7.968651 47 H 11.248124 11.171500 4.654609 12.614362 12.548306 48 H 9.768579 8.819918 4.627223 10.996814 10.146686 21 22 23 24 25 21 C 0.000000 22 C 6.865378 0.000000 23 C 5.034217 8.842611 0.000000 24 C 7.809752 2.537811 9.794823 0.000000 25 C 2.087964 7.656294 5.589227 7.938338 0.000000 26 C 8.860962 3.027166 11.096149 1.402481 9.063289 27 C 7.964174 3.773350 9.752122 1.402074 7.737711 28 C 9.897142 4.409801 12.199400 2.423938 9.886067 29 C 9.100088 4.955237 10.985586 2.424430 8.681715 30 C 10.010097 5.216333 12.154656 2.801100 9.716551 31 C 11.236098 6.621420 13.424523 4.229821 10.792473 32 H 4.930144 4.212457 4.835368 5.685515 6.023397 33 H 3.204904 3.814906 6.126656 4.638935 3.869540 34 H 2.645420 4.587726 5.111641 6.034168 4.133730 35 H 6.388394 4.860806 5.730787 4.884356 6.510186 36 H 6.128442 5.779452 4.318538 6.387749 6.558243 37 H 6.990521 4.636657 5.932659 5.352272 7.578215 38 H 3.678117 5.655564 5.122436 5.609567 3.143103 39 H 4.679334 7.269673 3.373134 7.411561 4.271895 40 H 4.997369 8.505793 2.161842 9.976019 6.280268 41 H 5.756663 9.426395 2.144062 9.831603 5.516553 42 H 1.081222 6.931539 5.128259 8.198119 3.147717 43 H 7.601015 1.080641 9.813833 2.947278 8.460990 44 H 3.133524 8.476919 6.176840 8.503682 1.081383 45 H 9.019559 2.730978 11.340583 2.164020 9.448772 46 H 7.351713 4.035935 8.845521 2.145650 7.018354 47 H 10.754780 5.070999 13.190501 3.407457 10.803989 48 H 9.421911 5.897056 11.138245 3.408125 8.776225 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805450 6.136431 8.072411 7.514963 8.387777 33 H 5.721145 4.944157 6.821097 6.181727 7.024296 34 H 7.062264 6.492020 8.281281 7.799322 8.611917 35 H 6.220031 4.672122 7.159054 5.857763 7.008489 36 H 7.680649 6.352839 8.737935 7.591640 8.703939 37 H 6.509309 5.543338 7.605431 6.793219 7.734011 38 H 6.934329 5.261375 7.787772 6.336950 7.532038 39 H 8.798644 7.011778 9.683944 8.086944 9.371945 40 H 11.143494 10.233279 12.379581 11.563765 12.577491 41 H 11.211145 9.483307 12.144322 10.562405 11.853844 42 H 9.180958 8.513932 10.297787 9.705994 10.541596 43 H 2.920386 4.319166 4.255578 5.319333 5.297537 44 H 9.627783 8.152913 10.338838 8.975320 10.043354 45 H 1.085031 3.403478 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787853 0.000000 33 H 8.341298 3.261743 0.000000 34 H 9.973351 2.603376 1.780094 0.000000 35 H 8.249929 3.058834 4.249789 4.735871 0.000000 36 H 9.982314 2.499367 4.712257 4.526215 1.776515 37 H 9.042521 2.476769 4.853557 4.871830 1.774490 38 H 8.699052 4.031752 2.587881 3.459652 3.476232 39 H 10.520370 4.305857 4.524071 4.585745 3.527392 40 H 13.934695 4.492634 6.144181 4.649092 6.449381 41 H 12.998067 5.792898 6.597535 6.122849 5.550081 42 H 11.814024 4.889321 3.590346 2.545345 6.820988 43 H 6.631972 5.145994 4.654057 5.368064 5.917946 44 H 11.022245 6.955344 4.763076 5.185874 7.106258 45 H 4.580463 6.837738 5.915725 7.074735 6.688127 46 H 4.597401 5.567257 4.465414 5.991484 3.809978 47 H 2.673269 8.950975 7.705410 9.117837 8.180186 48 H 2.674341 8.044105 6.678926 8.328841 6.072707 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811925 0.000000 39 H 3.143791 4.689566 2.417421 0.000000 40 H 4.950467 6.148080 6.050198 4.949954 0.000000 41 H 4.505075 6.273573 4.772283 2.500857 4.298288 42 H 6.392288 7.163626 4.507818 5.346330 4.632116 43 H 6.816165 5.599038 6.648988 8.330262 9.345327 44 H 7.241570 8.324758 3.667312 4.655992 7.096521 45 H 7.994179 6.725699 7.455433 9.302794 11.180643 46 H 5.518001 4.926216 4.358770 5.995184 9.476966 47 H 9.725443 8.521572 8.815308 10.740903 13.282384 48 H 7.835188 7.203350 6.429890 8.063308 11.906428 41 42 43 44 45 41 H 0.000000 42 H 6.217337 0.000000 43 H 10.471578 7.594982 0.000000 44 H 5.780940 4.164694 9.283715 0.000000 45 H 11.649250 9.216816 2.258568 10.095876 0.000000 46 H 8.464599 7.965442 4.788841 7.408566 4.295500 47 H 13.195293 11.108159 4.705750 11.263802 2.454265 48 H 10.506708 10.117249 6.341161 8.950860 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off 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 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7322458338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3534 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1636 1442. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000511 -0.000002368 -0.000001536 2 9 0.000000325 -0.000001760 -0.000000273 3 9 -0.000000236 0.000000975 0.000000221 4 8 -0.000000237 0.000001097 0.000000496 5 7 -0.000000029 -0.000000720 0.000002369 6 7 0.000000059 -0.000000248 -0.000001051 7 7 -0.000000187 0.000000275 0.000002910 8 7 -0.000000046 -0.000000914 0.000004064 9 7 -0.000000399 0.000001829 -0.000000456 10 6 -0.000000090 -0.000000004 0.000000189 11 6 0.000000104 -0.000000308 -0.000001247 12 6 0.000000127 -0.000001049 0.000001000 13 6 -0.000000057 0.000000283 0.000000186 14 6 -0.000000068 0.000000827 -0.000002042 15 6 0.000000251 -0.000000694 -0.000001319 16 6 0.000000160 -0.000000560 -0.000000188 17 6 -0.000000244 0.000001443 0.000000484 18 6 0.000000254 -0.000000841 -0.000001262 19 6 0.000000001 -0.000000410 -0.000000117 20 6 -0.000000335 0.000001695 0.000000442 21 6 0.000000154 -0.000001412 0.000002964 22 6 0.000000413 -0.000002034 -0.000001535 23 6 -0.000000063 0.000000755 0.000000350 24 6 0.000000111 -0.000000327 -0.000001065 25 6 -0.000000191 0.000000260 0.000003812 26 6 0.000000176 -0.000000910 -0.000001355 27 6 -0.000000154 0.000000871 -0.000000643 28 6 0.000000059 -0.000000421 -0.000001079 29 6 -0.000000315 0.000001454 -0.000000595 30 6 -0.000000180 0.000000795 -0.000000734 31 6 0.000000037 0.000001480 -0.000000714 32 1 0.000000280 -0.000001040 -0.000001487 33 1 0.000000157 -0.000001074 0.000001065 34 1 0.000000313 -0.000001840 0.000000764 35 1 -0.000000191 0.000001506 -0.000001809 36 1 -0.000000110 0.000001137 -0.000002051 37 1 0.000000057 0.000000515 -0.000003028 38 1 -0.000000266 0.000001146 0.000001354 39 1 -0.000000431 0.000002162 0.000000585 40 1 0.000000241 -0.000001128 -0.000000224 41 1 -0.000000500 0.000002599 0.000000656 42 1 0.000000307 -0.000002221 0.000002679 43 1 0.000000585 -0.000002792 -0.000001636 44 1 -0.000000389 0.000000906 0.000004604 45 1 0.000000423 -0.000001849 -0.000001596 46 1 -0.000000222 0.000001390 -0.000000554 47 1 0.000000243 -0.000000869 -0.000001314 48 1 -0.000000412 0.000002396 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004604 RMS 0.000001253 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 0.000000034 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= 3.09D-11 DEPred=-1.47D-12 R=-2.10D+01 Trust test=-2.10D+01 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.64928086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91960 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 -0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 -0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 0.00000 0.00000 2.10566 A29 2.02976 -0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 -0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 -0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 -0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 -0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 -0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A78 2.09107 -0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00001 0.00001 3.13334 D5 -2.80375 0.00000 0.00000 -0.00000 -0.00000 -2.80376 D6 -0.72375 -0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 -0.00000 -0.00000 1.39851 D8 3.10329 -0.00000 0.00000 -0.00001 -0.00001 3.10328 D9 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98961 -0.00000 0.00000 -0.00001 -0.00001 -0.98961 D11 1.09528 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0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000430 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.692523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709241 2.571364 2 9 0 -3.564337 -1.101401 1.742712 3 9 0 -7.000647 -1.092422 -1.427766 4 8 0 -0.861641 0.273362 -1.259770 5 7 0 -2.120120 2.033934 0.719894 6 7 0 1.546562 -1.026230 0.237129 7 7 0 -1.816579 2.732732 -0.393751 8 7 0 -3.499069 3.732960 0.722396 9 7 0 8.638095 0.955628 -1.671422 10 6 0 -1.551100 -0.214852 -0.139017 11 6 0 -0.886717 -1.567954 0.262905 12 6 0 -1.421567 0.801592 1.018313 13 6 0 -3.028169 -0.455066 -0.473508 14 6 0 -0.802790 -2.519025 -0.932080 15 6 0 0.476099 -1.389243 0.874506 16 6 0 -3.962144 -0.883095 0.470030 17 6 0 -3.505820 -0.255397 -1.770190 18 6 0 2.646865 -0.972220 1.061824 19 6 0 -5.298106 -1.104238 0.181624 20 6 0 -4.838125 -0.464435 -2.111037 21 6 0 -3.125381 2.640799 1.368325 22 6 0 2.399014 -1.310538 2.369017 23 6 0 -5.713725 -0.885735 -1.123085 24 6 0 3.941215 -0.567680 0.495447 25 6 0 -2.673299 3.739748 -0.348511 26 6 0 5.121315 -0.598842 1.252643 27 6 0 4.005436 -0.137095 -0.837326 28 6 0 6.329458 -0.207834 0.701084 29 6 0 5.208922 0.255553 -1.400093 30 6 0 6.380280 0.223299 -0.632154 31 6 0 7.625052 0.627002 -1.205576 32 1 0 -1.531931 -2.012259 1.027355 33 1 0 -0.362472 1.029555 1.164195 34 1 0 -1.834816 0.404875 1.945677 35 1 0 -0.143709 -2.105412 -1.696728 36 1 0 -1.792598 -2.678726 -1.367367 37 1 0 -0.405862 -3.486432 -0.613737 38 1 0 -1.052413 1.228957 -1.322032 39 1 0 -2.797160 0.066069 -2.525137 40 1 0 -5.986649 -1.434932 0.949946 41 1 0 -5.197072 -0.306486 -3.121720 42 1 0 -3.540269 2.262317 2.292262 43 1 0 3.081811 -1.342805 3.205994 44 1 0 -2.693239 4.502189 -1.115111 45 1 0 5.103080 -0.937872 2.283187 46 1 0 3.093046 -0.114553 -1.422652 47 1 0 7.237078 -0.236546 1.294450 48 1 0 5.248673 0.588811 -2.431737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740793 4.675494 0.000000 4 O 4.603958 4.267252 6.291342 0.000000 5 N 5.065609 3.600312 6.181108 2.932994 0.000000 6 N 2.560129 5.328576 8.708102 3.119149 4.800232 7 N 5.924154 4.724374 6.524994 2.776759 1.349319 8 N 7.146076 4.941291 6.337867 4.780568 2.188195 9 N 9.347202 12.836940 15.774160 9.533097 11.073406 10 C 3.855023 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094697 6.361182 2.389480 3.834543 12 C 3.663260 2.955944 6.379399 2.404622 1.447652 13 C 5.009695 2.369991 4.134902 2.417159 2.905836 14 C 3.915624 4.097599 6.379211 2.812165 5.019344 15 C 1.747908 4.142675 7.828811 3.018101 4.299116 16 C 5.222579 1.351158 3.588586 3.733995 3.458980 17 C 6.249024 3.613811 3.609942 2.744412 3.655370 18 C 2.535927 6.249746 9.964286 4.387583 5.646063 19 C 6.528529 2.333015 2.342845 4.863910 4.498606 20 C 7.393878 4.108485 2.353237 4.132968 4.652266 21 C 5.946969 3.786411 6.064054 4.199543 1.341379 22 C 1.711330 5.999796 10.139860 5.129201 5.858982 23 C 7.487970 3.588756 1.338551 4.990482 4.983477 24 C 3.976784 7.627178 11.121981 5.182236 6.599891 25 C 7.065157 5.348261 6.575759 4.016009 2.087414 26 C 4.701655 8.713971 12.424580 6.547421 7.723582 27 C 4.970655 8.055306 11.063233 4.902588 6.682869 28 C 6.075740 9.988525 13.527978 7.469163 8.741924 29 C 6.288126 9.417464 12.283785 6.072211 7.834018 30 C 6.762372 10.309715 13.468976 7.269238 8.795637 31 C 8.187136 11.699667 14.728097 8.494231 10.032710 32 H 2.769454 2.339247 6.064699 3.302164 4.100265 33 H 3.272970 3.889421 7.435483 2.587779 2.072560 34 H 3.395200 2.302457 6.348845 3.352500 2.058586 35 H 4.378030 4.953634 6.936576 2.522880 5.184636 36 H 4.785781 3.911471 5.444610 3.097270 5.164600 37 H 3.825265 4.606212 7.062940 3.842024 5.932259 38 H 5.199026 4.597064 6.386037 0.976439 2.440789 39 H 6.456625 4.490667 4.496179 2.321715 3.855011 40 H 6.931662 2.570470 2.607493 5.836679 5.199616 41 H 8.349395 5.192341 2.596162 4.753845 5.450064 42 H 5.850890 3.408399 6.088276 4.873184 2.131038 43 H 2.446997 6.809608 11.099117 6.172994 6.681553 44 H 8.000504 6.350291 7.067616 4.610711 3.128576 45 H 4.433104 8.685792 12.660777 7.042551 7.965559 46 H 4.898831 7.437349 10.140952 3.977004 6.031882 47 H 6.776344 10.845251 14.520874 8.507249 9.645846 48 H 7.111681 9.897070 12.404852 6.229684 8.143726 6 7 8 9 10 6 N 0.000000 7 N 5.083160 0.000000 8 N 6.952969 2.253224 0.000000 9 N 7.606587 10.681327 12.678908 0.000000 10 C 3.224179 2.970457 4.485737 10.370053 0.000000 11 C 2.492986 4.448791 5.927496 10.041521 1.560074 12 C 3.572250 2.424718 3.605066 10.414183 1.545752 13 C 4.664697 3.411212 4.380810 11.812145 1.533401 14 C 3.019097 5.375734 7.006749 10.087128 2.549144 15 C 1.297660 4.884211 6.485527 8.865571 2.552637 16 C 5.515486 4.292292 4.646083 12.912504 2.574999 17 C 5.490909 3.698248 4.703193 12.204549 2.546233 18 C 1.376119 5.980610 7.747673 6.861638 4.431539 19 C 6.845338 5.212910 5.189167 14.208960 3.864437 20 C 6.825960 4.722361 5.238277 13.557963 3.841314 21 C 6.045970 2.196891 1.322757 12.266183 3.592378 22 C 2.313536 6.461590 7.933198 7.770893 4.805639 23 C 7.387942 5.367772 5.444524 14.479849 4.329656 24 C 2.451807 6.695938 8.596793 5.392260 5.540087 25 C 6.392554 1.322913 1.352326 11.723867 4.116075 26 C 3.740694 7.870475 9.662127 4.830556 6.826807 27 C 2.826849 6.506037 8.586481 4.832318 5.600783 28 C 4.874537 8.729462 10.589158 3.508879 7.925214 29 C 4.211454 7.517100 9.613867 3.510406 6.892713 30 C 5.067721 8.575697 10.571380 2.591161 7.958765 31 C 6.462400 9.707602 11.709403 1.162439 9.276208 32 H 3.327736 4.961401 6.080311 10.932574 2.142770 33 H 2.954677 2.728082 4.164352 9.436970 2.158644 34 H 4.049804 3.300329 3.916926 11.093629 2.193286 35 H 2.785939 5.282412 7.155222 9.300037 2.825143 36 H 4.056494 5.498397 6.956211 11.049902 2.763664 37 H 3.254002 6.380949 7.966982 10.131325 3.498595 38 H 3.777767 1.925355 4.054114 9.700656 1.932045 39 H 5.262239 3.551822 4.948256 11.501531 2.706502 40 H 7.577890 6.046853 5.739943 15.048903 4.727423 41 H 7.568124 5.301546 5.829027 13.968111 4.711478 42 H 6.396402 3.225999 2.151504 12.873647 4.000534 43 H 3.357286 7.318633 8.674079 7.742368 5.824538 44 H 7.097033 2.102349 2.148838 11.886409 4.950527 45 H 4.104020 8.277741 9.912100 5.632104 7.118142 46 H 2.444921 5.768023 7.928466 5.652852 4.819323 47 H 5.841532 9.676535 11.460763 3.490061 8.904345 48 H 4.841160 7.659476 9.816172 3.492966 7.220759 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901995 3.869072 2.485099 0.000000 16 C 3.157560 3.097308 1.394913 3.824095 4.485286 17 C 3.565948 3.638282 1.396210 3.623922 4.912810 18 C 3.671426 4.438517 5.901754 4.274153 2.218382 19 C 4.436439 4.399977 2.450151 4.842502 5.822607 20 C 4.739935 4.802971 2.440805 4.679232 6.165202 21 C 4.893585 2.531437 3.603634 6.108197 5.427315 22 C 3.911266 4.569719 6.185960 4.754917 2.436670 23 C 5.068175 5.084809 2.796361 5.178938 6.523635 24 C 4.935945 5.559472 7.037320 5.324582 3.581296 25 C 5.633596 3.473874 4.211653 6.558323 6.141744 26 C 6.165648 6.695180 8.331528 6.599632 4.727130 27 C 5.214501 5.811789 7.050182 5.366713 4.117580 28 C 7.356297 7.822912 9.434297 7.673186 5.973911 29 C 6.576287 7.078858 8.319448 6.637621 5.502615 30 C 7.537835 7.995453 9.434207 7.694595 6.303147 31 C 8.912041 9.317589 10.733029 9.000045 7.713593 32 H 1.094573 2.816029 2.629861 2.151242 2.108007 33 H 2.798966 1.093128 3.462962 4.144957 2.576374 34 H 2.760918 1.090029 2.831262 4.230338 3.115541 35 H 2.163581 4.177923 3.541189 1.090941 2.740129 36 H 2.170765 4.235770 2.696346 1.093023 3.440312 37 H 2.163395 4.699191 4.010653 1.093056 2.718625 38 H 3.219036 2.407515 2.731216 3.776473 3.743808 39 H 3.754065 3.871601 2.129349 3.632913 4.938596 40 H 5.147721 5.083964 3.426217 5.620469 6.463350 41 H 5.623712 5.711580 3.426257 5.385124 7.023321 42 H 5.082382 2.871509 3.910997 6.383683 5.610270 43 H 4.945875 5.446540 7.187397 5.796316 3.496817 44 H 6.481442 4.456800 5.009811 7.273565 6.979416 45 H 6.352654 6.869982 8.599400 6.907770 4.857682 46 H 4.559824 5.213383 6.203717 4.604312 3.708124 47 H 8.296552 8.725028 10.418672 8.649082 6.871382 48 H 7.039584 7.512671 8.569158 6.966192 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636050 6.810997 0.000000 19 C 1.384513 2.782517 7.994670 0.000000 20 C 2.757631 1.391010 8.145549 2.424299 0.000000 21 C 3.731612 4.287536 6.816646 4.489354 4.968092 22 C 6.652308 7.287896 1.372822 8.004555 8.553535 23 C 2.367711 2.385564 8.641803 1.386632 1.385719 24 C 7.909692 7.790313 1.469619 9.260207 9.158670 25 C 4.868450 4.321510 7.245400 5.534877 5.046596 26 C 9.121542 9.147838 2.509727 10.486508 10.512986 27 C 8.108516 7.569888 2.479904 9.409013 8.940809 28 C 10.316319 10.141112 3.778348 11.673629 11.519062 29 C 9.428804 8.737550 3.759335 10.712073 10.097871 30 C 10.459668 9.962894 4.270505 11.781735 11.336344 31 C 11.804709 11.180059 5.699207 13.112190 12.543599 32 H 2.737072 3.848254 4.306414 3.965330 4.814165 33 H 4.134941 4.488024 3.615756 5.466169 5.743746 34 H 2.891699 4.127455 4.771063 4.169375 5.121767 35 H 4.557341 3.838196 4.084242 5.576591 4.990191 36 H 3.362626 2.994982 5.340596 4.143305 3.838146 37 H 4.538619 4.624577 4.295103 5.499227 5.569500 38 H 4.017311 2.902303 4.920631 5.072543 4.221579 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865871 8.646628 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399808 1.084098 42 H 3.659525 4.779497 7.089205 4.344937 5.339350 43 H 7.570610 8.327170 2.219003 8.912168 9.579549 44 H 5.755352 4.870734 7.951409 6.316556 5.500887 45 H 9.244935 9.539853 2.743337 10.612677 10.879380 46 H 7.344972 6.609513 2.665950 8.600269 7.968675 47 H 11.248123 11.171492 4.654609 12.614361 12.548299 48 H 9.768619 8.819949 4.627223 10.996847 10.146708 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034192 8.842611 0.000000 24 C 7.809804 2.537812 9.794829 0.000000 25 C 2.087965 7.656286 5.589208 7.938387 0.000000 26 C 8.860962 3.027164 11.096148 1.402481 9.063281 27 C 7.964304 3.773353 9.752138 1.402074 7.737852 28 C 9.897166 4.409801 12.199401 2.423938 9.886085 29 C 9.100228 4.955241 10.985604 2.424430 8.681869 30 C 10.010185 5.216336 12.154666 2.801101 9.716643 31 C 11.236198 6.621423 13.424535 4.229822 10.792579 32 H 4.930141 4.212457 4.835375 5.685513 6.023397 33 H 3.204909 3.814897 6.126654 4.638977 3.869540 34 H 2.645420 4.587720 5.111645 6.034200 4.133731 35 H 6.388383 4.860817 5.730773 4.884348 6.510177 36 H 6.128431 5.779456 4.318533 6.387739 6.558239 37 H 6.990516 4.636665 5.932661 5.352241 7.578212 38 H 3.678113 5.655548 5.122434 5.609586 3.143101 39 H 4.679318 7.269664 3.373134 7.411563 4.271880 40 H 4.997347 8.505797 2.161842 9.976031 6.280254 41 H 5.756639 9.426390 2.144062 9.831602 5.516532 42 H 1.081222 6.931542 5.128229 8.198173 3.147717 43 H 7.601010 1.080640 9.813832 2.947280 8.460978 44 H 3.133525 8.476909 6.176822 8.503732 1.081383 45 H 9.019502 2.730974 11.340576 2.164021 9.448705 46 H 7.351895 4.035940 8.845546 2.145650 7.018558 47 H 10.754772 5.070997 13.190497 3.407457 10.803972 48 H 9.422097 5.897060 11.138269 3.408126 8.776439 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410781 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451708 2.452243 1.428722 32 H 6.805452 6.136424 8.072412 7.514956 8.387774 33 H 5.721139 4.944267 6.821109 6.181835 7.024359 34 H 7.062259 6.492101 8.281291 7.799405 8.611967 35 H 6.220050 4.672070 7.159063 5.857713 7.008469 36 H 7.680662 6.352797 8.737939 7.591597 8.703919 37 H 6.509319 5.543248 7.605425 6.793130 7.733961 38 H 6.934315 5.261451 7.787771 6.337028 7.532078 39 H 8.798636 7.011797 9.683939 8.086964 9.371953 40 H 11.143498 10.233303 12.379588 11.563790 12.577507 41 H 11.211139 9.483316 12.144317 10.562414 11.853846 42 H 9.180963 8.514057 10.297815 9.706129 10.541683 43 H 2.920383 4.319173 4.255577 5.319340 5.297542 44 H 9.627774 8.153059 10.338856 8.975482 10.043450 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148119 3.397783 47 H 2.146964 3.872708 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341367 3.261747 0.000000 34 H 9.973406 2.603381 1.780094 0.000000 35 H 8.249906 3.058834 4.249795 4.735874 0.000000 36 H 9.982291 2.499364 4.712262 4.526217 1.776515 37 H 9.042466 2.476772 4.853562 4.871835 1.774489 38 H 8.699098 4.031753 2.587876 3.459651 3.476228 39 H 10.520380 4.305862 4.524067 4.585747 3.527378 40 H 13.934714 4.492640 6.144181 4.649095 6.449371 41 H 12.998071 5.792904 6.597531 6.122851 5.550064 42 H 11.814124 4.889316 3.590352 2.545345 6.820977 43 H 6.631978 5.145994 4.654044 5.368054 5.917958 44 H 11.022358 6.955345 4.763076 5.185875 7.106249 45 H 4.580463 6.837747 5.915672 7.074693 6.688173 46 H 4.597401 5.567246 4.465576 5.991600 3.809884 47 H 2.673270 8.950978 7.705397 9.117827 8.180208 48 H 2.674341 8.044095 6.679067 8.328950 6.072632 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977426 4.811923 0.000000 39 H 3.143799 4.689565 2.417419 0.000000 40 H 4.950457 6.148084 6.050196 4.949954 0.000000 41 H 4.505076 6.273574 4.772280 2.500856 4.298288 42 H 6.392272 7.163620 4.507814 5.346312 4.632088 43 H 6.816171 5.599048 6.648969 8.330252 9.345331 44 H 7.241569 8.324755 3.667312 4.655979 7.096507 45 H 7.994216 6.725754 7.455390 9.302778 11.180639 46 H 5.517931 4.926081 4.358896 5.995218 9.476998 47 H 9.725459 8.521588 8.815290 10.740892 13.282385 48 H 7.835125 7.203228 6.430002 8.063338 11.906460 41 42 43 44 45 41 H 0.000000 42 H 6.217310 0.000000 43 H 10.471572 7.594982 0.000000 44 H 5.780918 4.164694 9.283701 0.000000 45 H 11.649240 9.216766 2.258555 10.095805 0.000000 46 H 8.464616 7.965612 4.788850 7.408778 4.295500 47 H 13.195284 11.108157 4.705746 11.263782 2.454262 48 H 10.506723 10.117426 6.341170 8.951090 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off 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 0.0625999 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7314864395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.chk" B after Tr= -0.000001 -0.000003 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3534 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000414 -0.000002134 -0.000001623 2 9 0.000000416 -0.000001728 -0.000000363 3 9 -0.000000034 0.000001010 0.000000328 4 8 -0.000000129 0.000001012 0.000000414 5 7 -0.000000109 -0.000000733 0.000002264 6 7 0.000000276 0.000000120 -0.000001259 7 7 0.000000085 0.000000146 0.000002480 8 7 -0.000000035 -0.000000816 0.000004252 9 7 -0.000000092 0.000001925 -0.000000541 10 6 0.000000118 0.000000155 -0.000000038 11 6 0.000000009 -0.000000263 -0.000001068 12 6 0.000000208 -0.000000881 0.000001161 13 6 -0.000000110 0.000000275 0.000000156 14 6 0.000000001 0.000000672 -0.000002166 15 6 0.000000149 -0.000001105 -0.000001127 16 6 -0.000000140 -0.000000710 -0.000000070 17 6 -0.000000329 0.000001414 0.000000408 18 6 -0.000000018 -0.000000924 -0.000001327 19 6 0.000000395 -0.000000376 0.000000193 20 6 -0.000000343 0.000001679 0.000000531 21 6 -0.000000020 -0.000001273 0.000003036 22 6 0.000000581 -0.000002171 -0.000001397 23 6 -0.000000403 0.000000755 -0.000000083 24 6 0.000000179 -0.000000215 -0.000001059 25 6 -0.000000305 0.000000077 0.000004158 26 6 0.000000267 -0.000001019 -0.000001188 27 6 -0.000000158 0.000000958 -0.000000814 28 6 0.000000270 -0.000000350 -0.000001109 29 6 -0.000000202 0.000001487 -0.000000566 30 6 0.000000012 0.000000860 -0.000000829 31 6 -0.000000703 0.000001249 -0.000000465 32 1 0.000000178 -0.000000911 -0.000001496 33 1 0.000000150 -0.000001121 0.000001110 34 1 0.000000290 -0.000001899 0.000000680 35 1 -0.000000199 0.000001539 -0.000001775 36 1 -0.000000101 0.000001185 -0.000002031 37 1 -0.000000004 0.000000552 -0.000002950 38 1 -0.000000292 0.000001178 0.000001392 39 1 -0.000000402 0.000002135 0.000000651 40 1 0.000000146 -0.000001132 -0.000000282 41 1 -0.000000532 0.000002585 0.000000650 42 1 0.000000283 -0.000002256 0.000002646 43 1 0.000000580 -0.000002804 -0.000001673 44 1 -0.000000302 0.000000813 0.000004571 45 1 0.000000400 -0.000001871 -0.000001703 46 1 -0.000000228 0.000001389 -0.000000485 47 1 0.000000211 -0.000000883 -0.000001375 48 1 -0.000000431 0.000002401 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004571 RMS 0.000001258 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 0.000000068 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= -1.12D-10 DEPred=-2.69D-11 R= 4.15D+00 Trust test= 4.15D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-4.76879698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54438 0.45562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 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-0.00000 2.04884 R32 2.59426 0.00000 0.00000 -0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 -0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 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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=-1.737658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709265 2.571363 2 9 0 -3.564333 -1.101387 1.742719 3 9 0 -7.000654 -1.092418 -1.427748 4 8 0 -0.861641 0.273341 -1.259783 5 7 0 -2.120103 2.033935 0.719874 6 7 0 1.546556 -1.026232 0.237132 7 7 0 -1.816562 2.732721 -0.393779 8 7 0 -3.499032 3.732977 0.722376 9 7 0 8.638078 0.955677 -1.671404 10 6 0 -1.551099 -0.214861 -0.139024 11 6 0 -0.886722 -1.567963 0.262908 12 6 0 -1.421557 0.801590 1.018299 13 6 0 -3.028170 -0.455071 -0.473508 14 6 0 -0.802800 -2.519044 -0.932069 15 6 0 0.476095 -1.389254 0.874508 16 6 0 -3.962144 -0.883088 0.470037 17 6 0 -3.505825 -0.255411 -1.770191 18 6 0 2.646860 -0.972229 1.061826 19 6 0 -5.298108 -1.104229 0.181637 20 6 0 -4.838132 -0.464446 -2.111031 21 6 0 -3.125351 2.640815 1.368310 22 6 0 2.399013 -1.310561 2.369015 23 6 0 -5.713730 -0.885734 -1.123073 24 6 0 3.941209 -0.567679 0.495450 25 6 0 -2.673271 3.739747 -0.348538 26 6 0 5.121316 -0.598880 1.252634 27 6 0 4.005419 -0.137044 -0.837307 28 6 0 6.329456 -0.207860 0.701078 29 6 0 5.208903 0.255617 -1.400070 30 6 0 6.380267 0.223325 -0.632144 31 6 0 7.625037 0.627041 -1.205563 32 1 0 -1.531938 -2.012258 1.027361 33 1 0 -0.362460 1.029547 1.164178 34 1 0 -1.834807 0.404881 1.945666 35 1 0 -0.143712 -2.105442 -1.696718 36 1 0 -1.792607 -2.678739 -1.367358 37 1 0 -0.405881 -3.486452 -0.613717 38 1 0 -1.052408 1.228937 -1.322051 39 1 0 -2.797166 0.066046 -2.525142 40 1 0 -5.986650 -1.434913 0.949963 41 1 0 -5.197081 -0.306503 -3.121714 42 1 0 -3.540236 2.262344 2.292252 43 1 0 3.081812 -1.342831 3.205991 44 1 0 -2.693208 4.502183 -1.115143 45 1 0 5.103088 -0.937953 2.283163 46 1 0 3.093024 -0.114473 -1.422622 47 1 0 7.237082 -0.236602 1.294433 48 1 0 5.248647 0.588914 -2.431702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740792 4.675493 0.000000 4 O 4.603969 4.267252 6.291343 0.000000 5 N 5.065624 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328568 8.708100 3.119144 4.800214 7 N 5.924170 4.724374 6.524996 2.776758 1.349319 8 N 7.146089 4.941299 6.337888 4.780572 2.188195 9 N 9.347201 12.836924 15.774156 9.533083 11.073360 10 C 3.855031 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663274 2.955943 6.379400 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417160 2.905838 14 C 3.915615 4.097598 6.379213 2.812165 5.019345 15 C 1.747908 4.142670 7.828810 3.018104 4.299113 16 C 5.222580 1.351158 3.588586 3.733996 3.458983 17 C 6.249028 3.613811 3.609941 2.744413 3.655373 18 C 2.535927 6.249738 9.964284 4.387583 5.646050 19 C 6.528528 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652270 21 C 5.946982 3.786419 6.064070 4.199546 1.341379 22 C 1.711330 5.999792 10.139859 5.129209 5.858987 23 C 7.487970 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627167 11.121978 5.182231 6.599867 25 C 7.065172 5.348264 6.575771 4.016011 2.087414 26 C 4.701655 8.713966 12.424579 6.547425 7.723580 27 C 4.970654 8.055286 11.063227 4.902568 6.682812 28 C 6.075740 9.988517 13.527977 7.469163 8.741912 29 C 6.288125 9.417444 12.283779 6.072190 7.833958 30 C 6.762371 10.309700 13.468972 7.269227 8.795598 31 C 8.187135 11.699651 14.728093 8.494218 10.032666 32 H 2.769453 2.339242 6.064694 3.302164 4.100263 33 H 3.272986 3.889419 7.435484 2.587781 2.072560 34 H 3.395214 2.302454 6.348842 3.352500 2.058586 35 H 4.378021 4.953636 6.936585 2.522884 5.184639 36 H 4.785775 3.911474 5.444613 3.097265 5.164600 37 H 3.825251 4.606207 7.062937 3.842025 5.932258 38 H 5.199040 4.597064 6.386038 0.976439 2.440790 39 H 6.456631 4.490666 4.496179 2.321715 3.855014 40 H 6.931660 2.570471 2.607492 5.836679 5.199619 41 H 8.349397 5.192342 2.596162 4.753846 5.450068 42 H 5.850900 3.408410 6.088294 4.873188 2.131038 43 H 2.446997 6.809604 11.099115 6.173003 6.681560 44 H 8.000519 6.350294 7.067628 4.610712 3.128576 45 H 4.433103 8.685792 12.660777 7.042562 7.965580 46 H 4.898829 7.437324 10.140943 3.976970 6.031802 47 H 6.776344 10.845247 14.520875 8.507254 9.645847 48 H 7.111680 9.897046 12.404844 6.229654 8.143646 6 7 8 9 10 6 N 0.000000 7 N 5.083143 0.000000 8 N 6.952949 2.253224 0.000000 9 N 7.606587 10.681279 12.678842 0.000000 10 C 3.224172 2.970456 4.485741 10.370038 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572233 2.424718 3.605066 10.414149 1.545752 13 C 4.664693 3.411211 4.380821 11.812134 1.533402 14 C 3.019105 5.375733 7.006756 10.087145 2.549144 15 C 1.297660 4.884210 6.485524 8.865571 2.552638 16 C 5.515480 4.292292 4.646096 12.912492 2.575000 17 C 5.490907 3.698249 4.703209 12.204543 2.546233 18 C 1.376119 5.980600 7.747656 6.861637 4.431535 19 C 6.845333 5.212911 5.189184 14.208950 3.864437 20 C 6.825959 4.722363 5.238296 13.557960 3.841314 21 C 6.045951 2.196891 1.322757 12.266125 3.592382 22 C 2.313537 6.461597 7.933198 7.770892 4.805643 23 C 7.387940 5.367774 5.444544 14.479844 4.329656 24 C 2.451807 6.695916 8.596762 5.392259 5.540079 25 C 6.392535 1.322913 1.352326 11.723806 4.116077 26 C 3.740692 7.870476 9.662120 4.830556 6.826807 27 C 2.826850 6.505976 8.586411 4.832318 5.600762 28 C 4.874537 8.729452 10.589137 3.508879 7.925210 29 C 4.211454 7.517036 9.613789 3.510407 6.892692 30 C 5.067721 8.575658 10.571326 2.591161 7.958752 31 C 6.462399 9.707557 11.709342 1.162439 9.276193 32 H 3.327738 4.961398 6.080312 10.932576 2.142769 33 H 2.954655 2.728084 4.164349 9.436932 2.158644 34 H 4.049789 3.300329 3.916926 11.093597 2.193285 35 H 2.785943 5.282414 7.155231 9.300050 2.825146 36 H 4.056499 5.498393 6.956219 11.049916 2.763663 37 H 3.254018 6.380948 7.966987 10.131358 3.498595 38 H 3.777758 1.925354 4.054118 9.700631 1.932045 39 H 5.262238 3.551823 4.948269 11.501527 2.706502 40 H 7.577885 6.046854 5.739959 15.048893 4.727424 41 H 7.568124 5.301548 5.829048 13.968111 4.711478 42 H 6.396382 3.225999 2.151504 12.873589 4.000539 43 H 3.357286 7.318643 8.674081 7.742366 5.824543 44 H 7.097015 2.102349 2.148838 11.886345 4.950527 45 H 4.104017 8.277767 9.912119 5.632104 7.118149 46 H 2.444923 5.767934 7.928372 5.652853 4.819292 47 H 5.841531 9.676539 11.460757 3.490060 8.904346 48 H 4.841161 7.659387 9.816069 3.492967 7.220731 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097308 1.394913 3.824096 4.485283 17 C 3.565948 3.638283 1.396210 3.623925 4.912811 18 C 3.671426 4.438507 5.901751 4.274156 2.218382 19 C 4.436437 4.399977 2.450151 4.842503 5.822604 20 C 4.739935 4.802972 2.440806 4.679234 6.165202 21 C 4.893586 2.531437 3.603644 6.108203 5.427312 22 C 3.911266 4.569723 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523633 24 C 4.935946 5.559453 7.037315 5.324590 3.581296 25 C 5.633597 3.473874 4.211659 6.558326 6.141742 26 C 6.165647 6.695178 8.331529 6.599629 4.727129 27 C 5.214503 5.811744 7.050168 5.366738 4.117580 28 C 7.356296 7.822903 9.434295 7.673188 5.973910 29 C 6.576289 7.078812 8.319433 6.637645 5.502615 30 C 7.537835 7.995424 9.434197 7.694608 6.303147 31 C 8.912042 9.317557 10.733018 9.000060 7.713593 32 H 1.094573 2.816027 2.629857 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115536 35 H 2.163581 4.177923 3.541196 1.090941 2.740126 36 H 2.170765 4.235768 2.696347 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776473 3.743810 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147719 5.083964 3.426217 5.620471 6.463346 41 H 5.623712 5.711581 3.426257 5.385127 7.023323 42 H 5.082384 2.871508 3.911008 6.383689 5.610266 43 H 4.945875 5.446546 7.187400 5.796312 3.496817 44 H 6.481442 4.456799 5.009816 7.273568 6.979414 45 H 6.352650 6.869998 8.599405 6.907755 4.857679 46 H 4.559827 5.213320 6.203695 4.604351 3.708125 47 H 8.296551 8.725028 10.418673 8.649078 6.871382 48 H 7.039587 7.512612 8.569138 6.966226 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636045 6.810997 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731624 4.287548 6.816630 4.489367 4.968106 22 C 6.652306 7.287900 1.372822 8.004553 8.553537 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909685 7.790311 1.469619 9.260201 9.158669 25 C 4.868457 4.321520 7.245387 5.534886 5.046607 26 C 9.121539 9.147841 2.509727 10.486505 10.512988 27 C 8.108501 7.569879 2.479904 9.409001 8.940803 28 C 10.316314 10.141113 3.778348 11.673625 11.519063 29 C 9.428788 8.737540 3.759335 10.712060 10.097864 30 C 10.459657 9.962889 4.270505 11.781726 11.336341 31 C 11.804697 11.180054 5.699207 13.112180 12.543595 32 H 2.737067 3.848251 4.306414 3.965324 4.814161 33 H 4.134940 4.488025 3.615742 5.466169 5.743748 34 H 2.891697 4.127454 4.771053 4.169372 5.121765 35 H 4.557346 3.838205 4.084242 5.576598 4.990201 36 H 3.362629 2.994981 5.340598 4.143308 3.838146 37 H 4.538616 4.624577 4.295112 5.499223 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646623 1.083406 3.410365 41 H 3.841639 2.165542 8.914741 3.399808 1.084098 42 H 3.659539 4.779510 7.089187 4.344954 5.339366 43 H 7.570610 8.327174 2.219003 8.912166 9.579551 44 H 5.755357 4.870742 7.951397 6.316565 5.500899 45 H 9.244938 9.539859 2.743337 10.612678 10.879384 46 H 7.344952 6.609499 2.665950 8.600253 7.968665 47 H 11.248121 11.171496 4.654609 12.614359 12.548302 48 H 9.768600 8.819935 4.627223 10.996831 10.146699 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034207 8.842611 0.000000 24 C 7.809775 2.537811 9.794826 0.000000 25 C 2.087964 7.656289 5.589220 7.938360 0.000000 26 C 8.860955 3.027165 11.096147 1.402481 9.063278 27 C 7.964240 3.773352 9.752131 1.402074 7.737784 28 C 9.897147 4.409801 12.199400 2.423938 9.886070 29 C 9.100158 4.955239 10.985596 2.424430 8.681793 30 C 10.010138 5.216334 12.154661 2.801100 9.716594 31 C 11.236144 6.621422 13.424529 4.229822 10.792523 32 H 4.930142 4.212457 4.835370 5.685515 6.023396 33 H 3.204906 3.814901 6.126655 4.638954 3.869540 34 H 2.645420 4.587722 5.111642 6.034182 4.133730 35 H 6.388390 4.860811 5.730782 4.884352 6.510184 36 H 6.128438 5.779454 4.318535 6.387745 6.558242 37 H 6.990519 4.636661 5.932659 5.352259 7.578214 38 H 3.678116 5.655557 5.122436 5.609576 3.143103 39 H 4.679328 7.269670 3.373134 7.411563 4.271889 40 H 4.997360 8.505793 2.161842 9.976024 6.280263 41 H 5.756654 9.426393 2.144062 9.831603 5.516545 42 H 1.081221 6.931538 5.128247 8.198142 3.147717 43 H 7.601012 1.080640 9.813832 2.947279 8.460984 44 H 3.133524 8.476914 6.176833 8.503705 1.081383 45 H 9.019520 2.730975 11.340579 2.164020 9.448729 46 H 7.351809 4.035937 8.845535 2.145650 7.018463 47 H 10.754766 5.070998 13.190498 3.407457 10.803971 48 H 9.422007 5.897058 11.138258 3.408126 8.776337 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136427 8.072412 7.514960 8.387776 33 H 5.721136 4.944213 6.821098 6.181781 7.024325 34 H 7.062257 6.492061 8.281282 7.799364 8.611940 35 H 6.220042 4.672095 7.159061 5.857737 7.008479 36 H 7.680658 6.352817 8.737940 7.591618 8.703930 37 H 6.509319 5.543292 7.605433 6.793175 7.733989 38 H 6.934319 5.261415 7.787769 6.336990 7.532057 39 H 8.798640 7.011789 9.683942 8.086956 9.371950 40 H 11.143494 10.233291 12.379583 11.563777 12.577498 41 H 11.211142 9.483313 12.144320 10.562411 11.853846 42 H 9.180952 8.513995 10.297794 9.706061 10.541635 43 H 2.920384 4.319170 4.255578 5.319337 5.297540 44 H 9.627772 8.152988 10.338841 8.975403 10.043399 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341330 3.261744 0.000000 34 H 9.973376 2.603377 1.780094 0.000000 35 H 8.249918 3.058834 4.249792 4.735872 0.000000 36 H 9.982303 2.499365 4.712259 4.526215 1.776515 37 H 9.042496 2.476770 4.853559 4.871831 1.774490 38 H 8.699074 4.031753 2.587879 3.459652 3.476231 39 H 10.520376 4.305860 4.524069 4.585746 3.527387 40 H 13.934703 4.492635 6.144181 4.649093 6.449376 41 H 12.998070 5.792900 6.597534 6.122850 5.550075 42 H 11.814069 4.889318 3.590348 2.545345 6.820984 43 H 6.631975 5.145994 4.654051 5.368059 5.917951 44 H 11.022299 6.955344 4.763076 5.185874 7.106255 45 H 4.580463 6.837744 5.915691 7.074708 6.688154 46 H 4.597401 5.567251 4.465499 5.991545 3.809927 47 H 2.673270 8.950977 7.705397 9.117827 8.180200 48 H 2.674341 8.044100 6.678999 8.328897 6.072667 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811925 0.000000 39 H 3.143795 4.689566 2.417420 0.000000 40 H 4.950462 6.148080 6.050197 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392281 7.163623 4.507817 5.346323 4.632105 43 H 6.816168 5.599043 6.648980 8.330258 9.345327 44 H 7.241570 8.324757 3.667312 4.655987 7.096515 45 H 7.994202 6.725734 7.455408 9.302786 11.180639 46 H 5.517962 4.926145 4.358838 5.995204 9.476982 47 H 9.725454 8.521586 8.815296 10.740897 13.282383 48 H 7.835154 7.203288 6.429949 8.063325 11.906444 41 42 43 44 45 41 H 0.000000 42 H 6.217326 0.000000 43 H 10.471576 7.594980 0.000000 44 H 5.780931 4.164694 9.283709 0.000000 45 H 11.649245 9.216780 2.258560 10.095831 0.000000 46 H 8.464610 7.965531 4.788846 7.408680 4.295500 47 H 13.195289 11.108148 4.705748 11.263783 2.454263 48 H 10.506717 10.117340 6.341166 8.950981 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318820609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3338 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2255 2097. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000495 -0.000002287 -0.000001705 2 9 0.000000346 -0.000001764 -0.000000247 3 9 -0.000000129 0.000000988 0.000000274 4 8 -0.000000228 0.000001054 0.000000442 5 7 0.000000060 -0.000000745 0.000002162 6 7 0.000000042 -0.000000150 -0.000001184 7 7 -0.000000190 0.000000343 0.000002909 8 7 -0.000000121 -0.000000714 0.000004083 9 7 -0.000000348 0.000001835 -0.000000463 10 6 0.000000064 0.000000057 0.000000175 11 6 0.000000148 -0.000000287 -0.000001171 12 6 0.000000163 -0.000000978 0.000001083 13 6 -0.000000002 0.000000316 0.000000064 14 6 -0.000000026 0.000000777 -0.000002090 15 6 0.000000121 -0.000000830 -0.000001152 16 6 0.000000027 -0.000000631 -0.000000054 17 6 -0.000000333 0.000001443 0.000000381 18 6 0.000000250 -0.000000903 -0.000001206 19 6 0.000000059 -0.000000415 -0.000000027 20 6 -0.000000344 0.000001681 0.000000512 21 6 0.000000127 -0.000001463 0.000003043 22 6 0.000000435 -0.000002062 -0.000001421 23 6 -0.000000177 0.000000779 0.000000119 24 6 0.000000129 -0.000000275 -0.000001109 25 6 -0.000000124 0.000000047 0.000003840 26 6 0.000000226 -0.000000943 -0.000001266 27 6 -0.000000144 0.000000910 -0.000000736 28 6 0.000000127 -0.000000411 -0.000001022 29 6 -0.000000331 0.000001452 -0.000000605 30 6 -0.000000181 0.000000811 -0.000000772 31 6 -0.000000055 0.000001457 -0.000000701 32 1 0.000000257 -0.000000998 -0.000001496 33 1 0.000000117 -0.000001092 0.000001081 34 1 0.000000303 -0.000001867 0.000000736 35 1 -0.000000201 0.000001512 -0.000001800 36 1 -0.000000112 0.000001152 -0.000002047 37 1 0.000000032 0.000000530 -0.000003007 38 1 -0.000000278 0.000001136 0.000001384 39 1 -0.000000415 0.000002151 0.000000623 40 1 0.000000213 -0.000001136 -0.000000228 41 1 -0.000000499 0.000002592 0.000000672 42 1 0.000000256 -0.000002243 0.000002733 43 1 0.000000595 -0.000002785 -0.000001654 44 1 -0.000000380 0.000000901 0.000004592 45 1 0.000000415 -0.000001858 -0.000001617 46 1 -0.000000223 0.000001389 -0.000000538 47 1 0.000000250 -0.000000870 -0.000001324 48 1 -0.000000415 0.000002396 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004592 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000033 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= 1.06D-10 DEPred=-1.74D-11 R=-6.12D+00 Trust test=-6.12D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.62783234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 -0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 -0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 -0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91960 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 -0.00000 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-0.00000 -3.13667 D102 0.01224 -0.00000 0.00000 -0.00001 -0.00001 0.01223 D103 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00434 D104 -3.12993 -0.00000 0.00000 -0.00001 -0.00001 -3.12994 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13216 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.217725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747125 -1.709233 2.571365 2 9 0 -3.564340 -1.101409 1.742708 3 9 0 -7.000643 -1.092423 -1.427777 4 8 0 -0.861640 0.273370 -1.259764 5 7 0 -2.120126 2.033933 0.719903 6 7 0 1.546564 -1.026228 0.237128 7 7 0 -1.816583 2.732735 -0.393739 8 7 0 -3.499078 3.732957 0.722407 9 7 0 8.638099 0.955611 -1.671431 10 6 0 -1.551100 -0.214849 -0.139014 11 6 0 -0.886716 -1.567951 0.262905 12 6 0 -1.421571 0.801592 1.018320 13 6 0 -3.028168 -0.455064 -0.473509 14 6 0 -0.802788 -2.519020 -0.932082 15 6 0 0.476100 -1.389240 0.874506 16 6 0 -3.962145 -0.883098 0.470026 17 6 0 -3.505818 -0.255391 -1.770192 18 6 0 2.646866 -0.972217 1.061824 19 6 0 -5.298106 -1.104243 0.181616 20 6 0 -4.838122 -0.464430 -2.111041 21 6 0 -3.125390 2.640794 1.368334 22 6 0 2.399015 -1.310532 2.369017 23 6 0 -5.713722 -0.885735 -1.123092 24 6 0 3.941217 -0.567679 0.495445 25 6 0 -2.673305 3.739750 -0.348497 26 6 0 5.121313 -0.598820 1.252648 27 6 0 4.005441 -0.137119 -0.837336 28 6 0 6.329457 -0.207817 0.701087 29 6 0 5.208928 0.255524 -1.400104 30 6 0 6.380282 0.223291 -0.632160 31 6 0 7.625055 0.626989 -1.205584 32 1 0 -1.531929 -2.012258 1.027354 33 1 0 -0.362478 1.029556 1.164204 34 1 0 -1.834822 0.404871 1.945681 35 1 0 -0.143707 -2.105405 -1.696729 36 1 0 -1.792596 -2.678720 -1.367370 37 1 0 -0.405859 -3.486427 -0.613741 38 1 0 -1.052413 1.228965 -1.322024 39 1 0 -2.797157 0.066079 -2.525136 40 1 0 -5.986649 -1.434941 0.949936 41 1 0 -5.197066 -0.306477 -3.121724 42 1 0 -3.540280 2.262307 2.292268 43 1 0 3.081812 -1.342799 3.205994 44 1 0 -2.693245 4.502194 -1.115094 45 1 0 5.103075 -0.937829 2.283198 46 1 0 3.093055 -0.114594 -1.422665 47 1 0 7.237074 -0.236512 1.294458 48 1 0 5.248683 0.588762 -2.431754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740795 4.675494 0.000000 4 O 4.603954 4.267252 6.291342 0.000000 5 N 5.065603 3.600313 6.181107 2.932994 0.000000 6 N 2.560129 5.328579 8.708102 3.119148 4.800237 7 N 5.924148 4.724375 6.524994 2.776760 1.349319 8 N 7.146070 4.941292 6.337866 4.780568 2.188195 9 N 9.347203 12.836946 15.774159 9.533098 11.073422 10 C 3.855020 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094697 6.361182 2.389480 3.834543 12 C 3.663255 2.955944 6.379399 2.404622 1.447652 13 C 5.009694 2.369991 4.134902 2.417159 2.905836 14 C 3.915626 4.097595 6.379208 2.812166 5.019344 15 C 1.747908 4.142677 7.828812 3.018099 4.299117 16 C 5.222580 1.351158 3.588586 3.733996 3.458980 17 C 6.249023 3.613812 3.609941 2.744413 3.655369 18 C 2.535927 6.249749 9.964286 4.387581 5.646066 19 C 6.528531 2.333015 2.342845 4.863910 4.498606 20 C 7.393879 4.108485 2.353237 4.132969 4.652265 21 C 5.946964 3.786412 6.064053 4.199543 1.341379 22 C 1.711329 5.999799 10.139861 5.129197 5.858981 23 C 7.487971 3.588757 1.338551 4.990482 4.983476 24 C 3.976785 7.627182 11.121980 5.182235 6.599897 25 C 7.065151 5.348262 6.575758 4.016009 2.087414 26 C 4.701655 8.713973 12.424579 6.547416 7.723578 27 C 4.970655 8.055313 11.063233 4.902594 6.682891 28 C 6.075741 9.988528 13.527977 7.469159 8.741924 29 C 6.288126 9.417471 12.283785 6.072216 7.834041 30 C 6.762373 10.309720 13.468975 7.269239 8.795649 31 C 8.187137 11.699673 14.728096 8.494232 10.032724 32 H 2.769455 2.339245 6.064701 3.302164 4.100264 33 H 3.272963 3.889421 7.435483 2.587780 2.072560 34 H 3.395197 2.302457 6.348844 3.352500 2.058586 35 H 4.378032 4.953631 6.936573 2.522882 5.184637 36 H 4.785783 3.911466 5.444607 3.097272 5.164599 37 H 3.825270 4.606208 7.062937 3.842025 5.932259 38 H 5.199021 4.597064 6.386037 0.976439 2.440789 39 H 6.456623 4.490667 4.496179 2.321715 3.855010 40 H 6.931665 2.570470 2.607493 5.836679 5.199616 41 H 8.349395 5.192342 2.596162 4.753845 5.450063 42 H 5.850886 3.408399 6.088274 4.873184 2.131038 43 H 2.446997 6.809611 11.099118 6.172990 6.681551 44 H 8.000497 6.350292 7.067616 4.610711 3.128576 45 H 4.433104 8.685791 12.660776 7.042543 7.965544 46 H 4.898831 7.437358 10.140952 3.977016 6.031917 47 H 6.776344 10.845253 14.520872 8.507243 9.645840 48 H 7.111682 9.897079 12.404851 6.229693 8.143759 6 7 8 9 10 6 N 0.000000 7 N 5.083164 0.000000 8 N 6.952974 2.253224 0.000000 9 N 7.606587 10.681341 12.678927 0.000000 10 C 3.224181 2.970457 4.485737 10.370056 0.000000 11 C 2.492986 4.448791 5.927496 10.041520 1.560074 12 C 3.572255 2.424718 3.605066 10.414195 1.545752 13 C 4.664698 3.411212 4.380810 11.812147 1.533401 14 C 3.019095 5.375735 7.006749 10.087123 2.549144 15 C 1.297660 4.884211 6.485528 8.865571 2.552637 16 C 5.515487 4.292292 4.646084 12.912507 2.574999 17 C 5.490909 3.698247 4.703192 12.204548 2.546233 18 C 1.376120 5.980611 7.747677 6.861638 4.431539 19 C 6.845339 5.212910 5.189168 14.208962 3.864437 20 C 6.825960 4.722360 5.238275 13.557961 3.841314 21 C 6.045976 2.196891 1.322757 12.266201 3.592378 22 C 2.313536 6.461586 7.933197 7.770894 4.805638 23 C 7.387942 5.367772 5.444524 14.479849 4.329656 24 C 2.451807 6.695942 8.596800 5.392260 5.540088 25 C 6.392558 1.322913 1.352326 11.723884 4.116075 26 C 3.740695 7.870468 9.662122 4.830556 6.826805 27 C 2.826848 6.506059 8.586507 4.832318 5.600790 28 C 4.874538 8.729459 10.589157 3.508879 7.925213 29 C 4.211453 7.517124 9.613895 3.510407 6.892720 30 C 5.067721 8.575707 10.571394 2.591161 7.958768 31 C 6.462400 9.707615 11.709421 1.162439 9.276211 32 H 3.327736 4.961400 6.080309 10.932574 2.142770 33 H 2.954684 2.728082 4.164352 9.436985 2.158644 34 H 4.049810 3.300329 3.916926 11.093642 2.193286 35 H 2.785936 5.282414 7.155222 9.300031 2.825143 36 H 4.056492 5.498398 6.956210 11.049897 2.763664 37 H 3.253999 6.380950 7.966982 10.131318 3.498595 38 H 3.777768 1.925355 4.054115 9.700662 1.932045 39 H 5.262238 3.551821 4.948255 11.501529 2.706502 40 H 7.577891 6.046853 5.739943 15.048906 4.727423 41 H 7.568122 5.301545 5.829026 13.968108 4.711478 42 H 6.396408 3.225999 2.151504 12.873666 4.000534 43 H 3.357286 7.318629 8.674078 7.742370 5.824537 44 H 7.097036 2.102349 2.148838 11.886426 4.950527 45 H 4.104022 8.277723 9.912081 5.632104 7.118136 46 H 2.444919 5.768060 7.928505 5.652853 4.819335 47 H 5.841533 9.676525 11.460754 3.490061 8.904343 48 H 4.841158 7.659511 9.816212 3.492967 7.220768 11 12 13 14 15 11 C 0.000000 12 C 2.543906 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900439 3.069612 0.000000 15 C 1.504414 2.901996 3.869073 2.485099 0.000000 16 C 3.157560 3.097308 1.394913 3.824092 4.485287 17 C 3.565948 3.638281 1.396210 3.623922 4.912810 18 C 3.671426 4.438521 5.901755 4.274152 2.218383 19 C 4.436439 4.399977 2.450151 4.842499 5.822608 20 C 4.739935 4.802971 2.440806 4.679231 6.165202 21 C 4.893584 2.531437 3.603633 6.108197 5.427316 22 C 3.911266 4.569719 6.185960 4.754918 2.436670 23 C 5.068175 5.084809 2.796361 5.178936 6.523635 24 C 4.935945 5.559478 7.037321 5.324580 3.581297 25 C 5.633596 3.473874 4.211653 6.558323 6.141744 26 C 6.165649 6.695178 8.331527 6.599636 4.727131 27 C 5.214500 5.811807 7.050186 5.366703 4.117579 28 C 7.356298 7.822913 9.434296 7.673188 5.973912 29 C 6.576286 7.078876 8.319451 6.637611 5.502614 30 C 7.537835 7.995463 9.434208 7.694591 6.303147 31 C 8.912041 9.317601 10.733030 9.000040 7.713593 32 H 1.094573 2.816027 2.629862 2.151242 2.108007 33 H 2.798966 1.093128 3.462962 4.144959 2.576375 34 H 2.760918 1.090029 2.831262 4.230337 3.115543 35 H 2.163581 4.177925 3.541188 1.090941 2.740128 36 H 2.170765 4.235769 2.696344 1.093023 3.440312 37 H 2.163395 4.699191 4.010652 1.093056 2.718625 38 H 3.219036 2.407516 2.731216 3.776474 3.743806 39 H 3.754066 3.871600 2.129349 3.632914 4.938595 40 H 5.147720 5.083964 3.426217 5.620465 6.463351 41 H 5.623713 5.711580 3.426257 5.385124 7.023321 42 H 5.082381 2.871509 3.910996 6.383681 5.610272 43 H 4.945875 5.446539 7.187397 5.796317 3.496817 44 H 6.481442 4.456800 5.009811 7.273566 6.979415 45 H 6.352656 6.869972 8.599397 6.907780 4.857684 46 H 4.559821 5.213411 6.203724 4.604295 3.708122 47 H 8.296553 8.725024 10.418669 8.649087 6.871384 48 H 7.039582 7.512695 8.569163 6.966178 6.133628 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636052 6.810996 0.000000 19 C 1.384513 2.782517 7.994671 0.000000 20 C 2.757631 1.391010 8.145549 2.424299 0.000000 21 C 3.731612 4.287535 6.816651 4.489353 4.968090 22 C 6.652309 7.287895 1.372822 8.004557 8.553535 23 C 2.367711 2.385564 8.641804 1.386632 1.385719 24 C 7.909694 7.790312 1.469619 9.260209 9.158669 25 C 4.868451 4.321509 7.245402 5.534877 5.046595 26 C 9.121542 9.147836 2.509727 10.486508 10.512983 27 C 8.108521 7.569889 2.479904 9.409016 8.940809 28 C 10.316320 10.141109 3.778348 11.673630 11.519059 29 C 9.428808 8.737551 3.759335 10.712076 10.097870 30 C 10.459670 9.962892 4.270506 11.781737 11.336342 31 C 11.804712 11.180058 5.699208 13.112192 12.543597 32 H 2.737072 3.848256 4.306414 3.965331 4.814167 33 H 4.134941 4.488024 3.615760 5.466169 5.743746 34 H 2.891699 4.127455 4.771069 4.169374 5.121766 35 H 4.557338 3.838194 4.084241 5.576588 4.990189 36 H 3.362621 2.994982 5.340595 4.143300 3.838145 37 H 4.538616 4.624577 4.295102 5.499224 5.569500 38 H 4.017311 2.902303 4.920629 5.072544 4.221579 39 H 3.350989 1.084197 6.601645 3.866640 2.149058 40 H 2.152548 3.865871 8.646630 1.083406 3.410365 41 H 3.841639 2.165542 8.914738 3.399808 1.084098 42 H 3.659524 4.779495 7.089211 4.344936 5.339347 43 H 7.570612 8.327169 2.219003 8.912171 9.579549 44 H 5.755352 4.870733 7.951410 6.316557 5.500887 45 H 9.244934 9.539850 2.743338 10.612677 10.879377 46 H 7.344979 6.609517 2.665950 8.600273 7.968676 47 H 11.248122 11.171488 4.654610 12.614361 12.548295 48 H 9.768625 8.819951 4.627223 10.996850 10.146708 21 22 23 24 25 21 C 0.000000 22 C 6.865376 0.000000 23 C 5.034191 8.842612 0.000000 24 C 7.809812 2.537812 9.794829 0.000000 25 C 2.087964 7.656283 5.589208 7.938393 0.000000 26 C 8.860959 3.027164 11.096147 1.402481 9.063274 27 C 7.964328 3.773354 9.752140 1.402074 7.737876 28 C 9.897167 4.409801 12.199400 2.423939 9.886082 29 C 9.100254 4.955242 10.985604 2.424431 8.681895 30 C 10.010200 5.216336 12.154666 2.801101 9.716655 31 C 11.236215 6.621424 13.424535 4.229823 10.792594 32 H 4.930139 4.212458 4.835376 5.685514 6.023396 33 H 3.204909 3.814895 6.126654 4.638985 3.869540 34 H 2.645420 4.587722 5.111644 6.034208 4.133731 35 H 6.388383 4.860818 5.730770 4.884346 6.510179 36 H 6.128429 5.779457 4.318530 6.387737 6.558240 37 H 6.990515 4.636667 5.932659 5.352238 7.578212 38 H 3.678113 5.655544 5.122435 5.609587 3.143101 39 H 4.679316 7.269662 3.373134 7.411561 4.271879 40 H 4.997347 8.505800 2.161842 9.976033 6.280255 41 H 5.756637 9.426389 2.144062 9.831600 5.516531 42 H 1.081222 6.931543 5.128227 8.198182 3.147717 43 H 7.601010 1.080640 9.813833 2.947281 8.460974 44 H 3.133524 8.476905 6.176822 8.503736 1.081383 45 H 9.019487 2.730974 11.340575 2.164021 9.448685 46 H 7.351931 4.035941 8.845548 2.145650 7.018597 47 H 10.754766 5.070997 13.190495 3.407457 10.803961 48 H 9.422133 5.897061 11.138270 3.408126 8.776478 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410781 1.402135 1.401017 0.000000 31 C 3.716751 3.717671 2.451708 2.452243 1.428722 32 H 6.805454 6.136423 8.072413 7.514955 8.387774 33 H 5.721136 4.944290 6.821111 6.181858 7.024372 34 H 7.062260 6.492119 8.281295 7.799423 8.611978 35 H 6.220054 4.672059 7.159065 5.857702 7.008464 36 H 7.680666 6.352787 8.737941 7.591588 8.703915 37 H 6.509326 5.543233 7.605428 6.793115 7.733955 38 H 6.934308 5.261463 7.787767 6.337040 7.532081 39 H 8.798631 7.011797 9.683935 8.086964 9.371951 40 H 11.143499 10.233306 12.379589 11.563793 12.577510 41 H 11.211136 9.483315 12.144313 10.562412 11.853843 42 H 9.180962 8.514081 10.297818 9.706154 10.541699 43 H 2.920382 4.319175 4.255578 5.319342 5.297544 44 H 9.627765 8.153083 10.338851 8.975509 10.043462 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391992 1.084236 3.872120 2.148119 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341381 3.261744 0.000000 34 H 9.973419 2.603378 1.780094 0.000000 35 H 8.249901 3.058834 4.249798 4.735874 0.000000 36 H 9.982287 2.499364 4.712262 4.526215 1.776514 37 H 9.042459 2.476772 4.853563 4.871835 1.774489 38 H 8.699102 4.031753 2.587877 3.459652 3.476229 39 H 10.520377 4.305864 4.524067 4.585747 3.527378 40 H 13.934716 4.492641 6.144181 4.649095 6.449367 41 H 12.998067 5.792906 6.597531 6.122850 5.550062 42 H 11.814141 4.889314 3.590352 2.545345 6.820976 43 H 6.631979 5.145994 4.654042 5.368056 5.917959 44 H 11.022373 6.955344 4.763076 5.185874 7.106250 45 H 4.580463 6.837750 5.915659 7.074686 6.688182 46 H 4.597401 5.567244 4.465610 5.991625 3.809864 47 H 2.673270 8.950979 7.705393 9.117826 8.180213 48 H 2.674341 8.044093 6.679097 8.328973 6.072616 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977427 4.811924 0.000000 39 H 3.143801 4.689567 2.417419 0.000000 40 H 4.950452 6.148081 6.050197 4.949954 0.000000 41 H 4.505076 6.273574 4.772280 2.500856 4.298288 42 H 6.392269 7.163618 4.507814 5.346310 4.632087 43 H 6.816171 5.599050 6.648965 8.330250 9.345335 44 H 7.241570 8.324755 3.667312 4.655977 7.096508 45 H 7.994225 6.725769 7.455378 9.302772 11.180640 46 H 5.517915 4.926055 4.358919 5.995221 9.477003 47 H 9.725464 8.521596 8.815282 10.740886 13.282386 48 H 7.835111 7.203207 6.430021 8.063340 11.906464 41 42 43 44 45 41 H 0.000000 42 H 6.217307 0.000000 43 H 10.471571 7.594984 0.000000 44 H 5.780917 4.164694 9.283697 0.000000 45 H 11.649236 9.216753 2.258553 10.095783 0.000000 46 H 8.464616 7.965646 4.788852 7.408818 4.295501 47 H 13.195279 11.108153 4.705746 11.263769 2.454262 48 H 10.506721 10.117460 6.341172 8.951131 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off 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 0.0625998 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7313062220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 964. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3394 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 3305 2878. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000363 -0.000002220 -0.000001556 2 9 0.000000338 -0.000001695 -0.000000557 3 9 -0.000000157 0.000000989 0.000000293 4 8 -0.000000154 0.000001045 0.000000414 5 7 -0.000000081 -0.000000857 0.000002363 6 7 0.000000451 0.000000121 -0.000001164 7 7 0.000000038 0.000000153 0.000002572 8 7 0.000000096 -0.000000814 0.000004073 9 7 -0.000000070 0.000001947 -0.000000558 10 6 0.000000077 0.000000120 -0.000000031 11 6 -0.000000033 -0.000000231 -0.000001085 12 6 0.000000153 -0.000000864 0.000001102 13 6 -0.000000227 0.000000250 0.000000167 14 6 -0.000000011 0.000000663 -0.000002154 15 6 0.000000246 -0.000001049 -0.000001114 16 6 -0.000000013 -0.000000715 0.000000100 17 6 -0.000000244 0.000001419 0.000000492 18 6 -0.000000118 -0.000000944 -0.000001433 19 6 0.000000466 -0.000000367 0.000000232 20 6 -0.000000348 0.000001692 0.000000460 21 6 0.000000059 -0.000001294 0.000002992 22 6 0.000000618 -0.000002091 -0.000001513 23 6 -0.000000334 0.000000763 -0.000000035 24 6 0.000000129 -0.000000246 -0.000001057 25 6 -0.000000484 0.000000249 0.000004169 26 6 0.000000249 -0.000001008 -0.000001258 27 6 -0.000000167 0.000000949 -0.000000739 28 6 0.000000243 -0.000000360 -0.000001162 29 6 -0.000000193 0.000001492 -0.000000525 30 6 0.000000021 0.000000858 -0.000000812 31 6 -0.000000752 0.000001219 -0.000000427 32 1 0.000000196 -0.000000931 -0.000001500 33 1 0.000000177 -0.000001103 0.000001112 34 1 0.000000292 -0.000001909 0.000000689 35 1 -0.000000185 0.000001549 -0.000001785 36 1 -0.000000108 0.000001179 -0.000002034 37 1 0.000000009 0.000000539 -0.000002954 38 1 -0.000000279 0.000001135 0.000001406 39 1 -0.000000395 0.000002136 0.000000629 40 1 0.000000137 -0.000001134 -0.000000278 41 1 -0.000000535 0.000002585 0.000000636 42 1 0.000000290 -0.000002252 0.000002658 43 1 0.000000573 -0.000002801 -0.000001655 44 1 -0.000000298 0.000000793 0.000004592 45 1 0.000000403 -0.000001882 -0.000001687 46 1 -0.000000207 0.000001400 -0.000000479 47 1 0.000000203 -0.000000891 -0.000001374 48 1 -0.000000433 0.000002413 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004592 RMS 0.000001259 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 0.000000068 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -7.37D-11 DEPred=-1.22D-11 R= 6.05D+00 Trust test= 6.05D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-6.56599187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32666 0.67334 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 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 -0.00000 -0.00000 2.55553 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 0.00000 0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 0.00000 0.00000 2.64754 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 -0.00000 0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 -0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 0.00000 1.96870 A17 1.85559 -0.00000 -0.00000 -0.00000 -0.00000 1.85559 A18 1.91960 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 0.00000 -0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 0.00000 -0.00000 1.89467 A25 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94539 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 -0.00000 0.00000 -0.00000 2.10566 A29 2.02976 0.00000 -0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 -0.00000 0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 -0.00000 0.00000 2.19054 A39 2.08240 -0.00000 -0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04260 A41 2.15818 0.00000 -0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 -0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 -0.00000 0.00000 2.07608 A47 2.20659 -0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 -0.00000 0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.819579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709256 2.571364 2 9 0 -3.564336 -1.101396 1.742715 3 9 0 -7.000651 -1.092419 -1.427758 4 8 0 -0.861640 0.273349 -1.259777 5 7 0 -2.120109 2.033934 0.719884 6 7 0 1.546558 -1.026231 0.237131 7 7 0 -1.816568 2.732725 -0.393766 8 7 0 -3.499044 3.732972 0.722387 9 7 0 8.638084 0.955657 -1.671413 10 6 0 -1.551099 -0.214857 -0.139021 11 6 0 -0.886720 -1.567960 0.262907 12 6 0 -1.421561 0.801590 1.018306 13 6 0 -3.028170 -0.455069 -0.473509 14 6 0 -0.802797 -2.519038 -0.932073 15 6 0 0.476096 -1.389250 0.874507 16 6 0 -3.962145 -0.883092 0.470033 17 6 0 -3.505823 -0.255404 -1.770191 18 6 0 2.646862 -0.972225 1.061825 19 6 0 -5.298107 -1.104234 0.181630 20 6 0 -4.838129 -0.464440 -2.111035 21 6 0 -3.125362 2.640809 1.368318 22 6 0 2.399014 -1.310552 2.369016 23 6 0 -5.713728 -0.885734 -1.123080 24 6 0 3.941211 -0.567678 0.495449 25 6 0 -2.673279 3.739749 -0.348524 26 6 0 5.121314 -0.598859 1.252639 27 6 0 4.005426 -0.137069 -0.837317 28 6 0 6.329455 -0.207843 0.701081 29 6 0 5.208910 0.255586 -1.400082 30 6 0 6.380271 0.223315 -0.632149 31 6 0 7.625042 0.627026 -1.205570 32 1 0 -1.531936 -2.012258 1.027359 33 1 0 -0.362466 1.029548 1.164187 34 1 0 -1.834813 0.404877 1.945670 35 1 0 -0.143710 -2.105432 -1.696721 36 1 0 -1.792604 -2.678733 -1.367362 37 1 0 -0.405876 -3.486445 -0.613723 38 1 0 -1.052409 1.228945 -1.322042 39 1 0 -2.797163 0.066057 -2.525140 40 1 0 -5.986650 -1.434923 0.949953 41 1 0 -5.197076 -0.306494 -3.121718 42 1 0 -3.540248 2.262334 2.292258 43 1 0 3.081812 -1.342822 3.205992 44 1 0 -2.693216 4.502187 -1.115127 45 1 0 5.103083 -0.937909 2.283175 46 1 0 3.093033 -0.114515 -1.422637 47 1 0 7.237078 -0.236569 1.294442 48 1 0 5.248658 0.588863 -2.431720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603964 4.267252 6.291343 0.000000 5 N 5.065617 3.600314 6.181111 2.932995 0.000000 6 N 2.560129 5.328571 8.708100 3.119144 4.800220 7 N 5.924163 4.724375 6.524996 2.776759 1.349319 8 N 7.146083 4.941300 6.337884 4.780571 2.188195 9 N 9.347201 12.836930 15.774156 9.533087 11.073378 10 C 3.855028 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663268 2.955944 6.379399 2.404623 1.447652 13 C 5.009698 2.369991 4.134902 2.417160 2.905838 14 C 3.915618 4.097596 6.379211 2.812166 5.019345 15 C 1.747908 4.142672 7.828811 3.018103 4.299114 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249027 3.613811 3.609941 2.744413 3.655372 18 C 2.535927 6.249741 9.964284 4.387582 5.646054 19 C 6.528530 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946977 3.786419 6.064066 4.199546 1.341379 22 C 1.711330 5.999794 10.139860 5.129205 5.858985 23 C 7.487971 3.588757 1.338551 4.990483 4.983480 24 C 3.976784 7.627172 11.121978 5.182231 6.599876 25 C 7.065165 5.348265 6.575769 4.016011 2.087414 26 C 4.701655 8.713968 12.424579 6.547421 7.723577 27 C 4.970654 8.055295 11.063228 4.902575 6.682837 28 C 6.075740 9.988520 13.527977 7.469161 8.741914 29 C 6.288125 9.417452 12.283780 6.072197 7.833984 30 C 6.762372 10.309706 13.468972 7.269230 8.795613 31 C 8.187136 11.699657 14.728093 8.494221 10.032683 32 H 2.769454 2.339241 6.064696 3.302164 4.100263 33 H 3.272978 3.889420 7.435484 2.587782 2.072560 34 H 3.395209 2.302454 6.348842 3.352500 2.058586 35 H 4.378023 4.953633 6.936582 2.522884 5.184639 36 H 4.785777 3.911470 5.444611 3.097267 5.164599 37 H 3.825257 4.606206 7.062936 3.842026 5.932259 38 H 5.199034 4.597064 6.386038 0.976439 2.440789 39 H 6.456629 4.490666 4.496179 2.321715 3.855012 40 H 6.931662 2.570471 2.607492 5.836680 5.199619 41 H 8.349397 5.192342 2.596162 4.753846 5.450067 42 H 5.850896 3.408409 6.088290 4.873187 2.131038 43 H 2.446997 6.809607 11.099117 6.172999 6.681557 44 H 8.000511 6.350295 7.067627 4.610712 3.128576 45 H 4.433104 8.685791 12.660777 7.042555 7.965566 46 H 4.898830 7.437335 10.140946 3.976984 6.031839 47 H 6.776344 10.845248 14.520874 8.507249 9.645842 48 H 7.111681 9.897056 12.404846 6.229666 8.143682 6 7 8 9 10 6 N 0.000000 7 N 5.083148 0.000000 8 N 6.952955 2.253224 0.000000 9 N 7.606587 10.681297 12.678866 0.000000 10 C 3.224174 2.970456 4.485741 10.370043 0.000000 11 C 2.492986 4.448789 5.927498 10.041521 1.560074 12 C 3.572240 2.424718 3.605066 10.414163 1.545752 13 C 4.664694 3.411212 4.380819 11.812138 1.533402 14 C 3.019102 5.375734 7.006755 10.087139 2.549144 15 C 1.297660 4.884210 6.485525 8.865571 2.552637 16 C 5.515482 4.292293 4.646095 12.912496 2.575000 17 C 5.490908 3.698249 4.703205 12.204544 2.546233 18 C 1.376119 5.980602 7.747661 6.861638 4.431536 19 C 6.845335 5.212912 5.189182 14.208953 3.864437 20 C 6.825959 4.722362 5.238292 13.557959 3.841314 21 C 6.045958 2.196891 1.322757 12.266147 3.592381 22 C 2.313537 6.461593 7.933197 7.770893 4.805641 23 C 7.387940 5.367774 5.444541 14.479845 4.329656 24 C 2.451807 6.695923 8.596772 5.392260 5.540081 25 C 6.392541 1.322913 1.352326 11.723828 4.116077 26 C 3.740693 7.870471 9.662117 4.830556 6.826806 27 C 2.826849 6.506002 8.586440 4.832318 5.600771 28 C 4.874537 8.729451 10.589139 3.508879 7.925210 29 C 4.211454 7.517062 9.613821 3.510407 6.892700 30 C 5.067721 8.575671 10.571345 2.591161 7.958757 31 C 6.462399 9.707573 11.709364 1.162439 9.276198 32 H 3.327738 4.961398 6.080312 10.932575 2.142769 33 H 2.954663 2.728084 4.164350 9.436948 2.158644 34 H 4.049796 3.300329 3.916926 11.093612 2.193285 35 H 2.785941 5.282415 7.155230 9.300044 2.825145 36 H 4.056497 5.498395 6.956217 11.049910 2.763663 37 H 3.254014 6.380949 7.966986 10.131347 3.498595 38 H 3.777760 1.925354 4.054117 9.700639 1.932045 39 H 5.262238 3.551822 4.948266 11.501526 2.706502 40 H 7.577887 6.046855 5.739957 15.048897 4.727424 41 H 7.568123 5.301548 5.829043 13.968109 4.711478 42 H 6.396390 3.225999 2.151504 12.873612 4.000538 43 H 3.357286 7.318638 8.674079 7.742367 5.824541 44 H 7.097020 2.102349 2.148838 11.886366 4.950527 45 H 4.104018 8.277750 9.912103 5.632104 7.118144 46 H 2.444921 5.767975 7.928415 5.652853 4.819305 47 H 5.841532 9.676531 11.460751 3.490060 8.904344 48 H 4.841160 7.659426 9.816114 3.492967 7.220743 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824094 4.485284 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438511 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842501 5.822606 20 C 4.739935 4.802972 2.440806 4.679234 6.165202 21 C 4.893586 2.531437 3.603642 6.108202 5.427313 22 C 3.911266 4.569722 6.185961 4.754915 2.436670 23 C 5.068174 5.084809 2.796362 5.178939 6.523634 24 C 4.935945 5.559460 7.037316 5.324587 3.581297 25 C 5.633597 3.473874 4.211658 6.558326 6.141742 26 C 6.165647 6.695177 8.331527 6.599632 4.727130 27 C 5.214502 5.811764 7.050173 5.366727 4.117580 28 C 7.356297 7.822905 9.434295 7.673189 5.973911 29 C 6.576288 7.078833 8.319438 6.637634 5.502615 30 C 7.537835 7.995436 9.434200 7.694603 6.303147 31 C 8.912041 9.317571 10.733021 9.000054 7.713593 32 H 1.094573 2.816026 2.629859 2.151243 2.108007 33 H 2.798964 1.093128 3.462963 4.144956 2.576371 34 H 2.760915 1.090029 2.831260 4.230335 3.115539 35 H 2.163581 4.177924 3.541194 1.090941 2.740126 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743809 39 H 3.754066 3.871601 2.129349 3.632915 4.938597 40 H 5.147719 5.083965 3.426217 5.620468 6.463348 41 H 5.623713 5.711581 3.426257 5.385126 7.023322 42 H 5.082384 2.871508 3.911006 6.383687 5.610268 43 H 4.945875 5.446545 7.187399 5.796313 3.496817 44 H 6.481442 4.456799 5.009816 7.273568 6.979414 45 H 6.352652 6.869988 8.599402 6.907764 4.857681 46 H 4.559825 5.213350 6.203704 4.604332 3.708124 47 H 8.296552 8.725025 10.418671 8.649082 6.871383 48 H 7.039585 7.512639 8.569145 6.966210 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810996 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731622 4.287545 6.816635 4.489365 4.968103 22 C 6.652307 7.287898 1.372822 8.004555 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909687 7.790311 1.469619 9.260203 9.158669 25 C 4.868457 4.321518 7.245390 5.534885 5.046605 26 C 9.121540 9.147839 2.509727 10.486506 10.512986 27 C 8.108507 7.569881 2.479904 9.409005 8.940804 28 C 10.316316 10.141111 3.778348 11.673626 11.519061 29 C 9.428794 8.737543 3.759335 10.712065 10.097865 30 C 10.459661 9.962889 4.270505 11.781729 11.336340 31 C 11.804702 11.180054 5.699207 13.112183 12.543595 32 H 2.737068 3.848253 4.306414 3.965326 4.814163 33 H 4.134940 4.488025 3.615747 5.466169 5.743748 34 H 2.891697 4.127453 4.771058 4.169372 5.121765 35 H 4.557343 3.838203 4.084241 5.576594 4.990198 36 H 3.362625 2.994981 5.340597 4.143304 3.838146 37 H 4.538614 4.624577 4.295110 5.499222 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149059 40 H 2.152548 3.865870 8.646625 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659536 4.779507 7.089194 4.344951 5.339361 43 H 7.570611 8.327173 2.219003 8.912168 9.579551 44 H 5.755358 4.870741 7.951399 6.316564 5.500897 45 H 9.244936 9.539856 2.743337 10.612677 10.879382 46 H 7.344960 6.609504 2.665950 8.600259 7.968668 47 H 11.248121 11.171493 4.654610 12.614359 12.548299 48 H 9.768608 8.819939 4.627223 10.996837 10.146701 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034204 8.842611 0.000000 24 C 7.809785 2.537811 9.794827 0.000000 25 C 2.087964 7.656286 5.589218 7.938368 0.000000 26 C 8.860953 3.027165 11.096147 1.402481 9.063273 27 C 7.964268 3.773353 9.752133 1.402074 7.737812 28 C 9.897150 4.409801 12.199400 2.423938 9.886070 29 C 9.100188 4.955240 10.985598 2.424430 8.681824 30 C 10.010155 5.216335 12.154662 2.801100 9.716611 31 C 11.236165 6.621423 13.424530 4.229822 10.792543 32 H 4.930141 4.212458 4.835372 5.685514 6.023396 33 H 3.204906 3.814899 6.126655 4.638963 3.869540 34 H 2.645420 4.587723 5.111642 6.034190 4.133730 35 H 6.388389 4.860812 5.730778 4.884350 6.510184 36 H 6.128435 5.779455 4.318533 6.387742 6.558241 37 H 6.990518 4.636663 5.932658 5.352254 7.578214 38 H 3.678116 5.655553 5.122436 5.609578 3.143102 39 H 4.679325 7.269667 3.373134 7.411562 4.271887 40 H 4.997359 8.505796 2.161842 9.976027 6.280263 41 H 5.756650 9.426392 2.144062 9.831602 5.516542 42 H 1.081222 6.931539 5.128243 8.198153 3.147717 43 H 7.601011 1.080640 9.813833 2.947280 8.460980 44 H 3.133524 8.476910 6.176831 8.503712 1.081383 45 H 9.019506 2.730975 11.340577 2.164020 9.448711 46 H 7.351848 4.035938 8.845539 2.145650 7.018506 47 H 10.754763 5.070998 13.190497 3.407457 10.803963 48 H 9.422047 5.897059 11.138261 3.408126 8.776381 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451707 2.452243 1.428722 32 H 6.805453 6.136426 8.072412 7.514958 8.387775 33 H 5.721134 4.944238 6.821101 6.181806 7.024339 34 H 7.062258 6.492080 8.281286 7.799383 8.611952 35 H 6.220046 4.672083 7.159062 5.857725 7.008474 36 H 7.680661 6.352807 8.737941 7.591608 8.703925 37 H 6.509324 5.543275 7.605434 6.793157 7.733980 38 H 6.934314 5.261430 7.787767 6.337005 7.532063 39 H 8.798637 7.011791 9.683939 8.086957 9.371949 40 H 11.143496 10.233295 12.379584 11.563782 12.577501 41 H 11.211140 9.483313 12.144318 10.562411 11.853844 42 H 9.180953 8.514022 10.297799 9.706090 10.541654 43 H 2.920383 4.319172 4.255578 5.319339 5.297541 44 H 9.627766 8.153017 10.338839 8.975434 10.043416 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341346 3.261743 0.000000 34 H 9.973390 2.603376 1.780094 0.000000 35 H 8.249913 3.058834 4.249794 4.735873 0.000000 36 H 9.982298 2.499365 4.712259 4.526214 1.776515 37 H 9.042486 2.476771 4.853560 4.871831 1.774489 38 H 8.699082 4.031753 2.587879 3.459652 3.476232 39 H 10.520375 4.305861 4.524069 4.585745 3.527386 40 H 13.934707 4.492637 6.144181 4.649093 6.449373 41 H 12.998069 5.792903 6.597533 6.122849 5.550072 42 H 11.814090 4.889317 3.590349 2.545345 6.820982 43 H 6.631977 5.145994 4.654048 5.368059 5.917952 44 H 11.022318 6.955344 4.763076 5.185874 7.106255 45 H 4.580463 6.837747 5.915678 7.074700 6.688163 46 H 4.597401 5.567248 4.465536 5.991571 3.809906 47 H 2.673270 8.950978 7.705394 9.117826 8.180204 48 H 2.674341 8.044098 6.679031 8.328922 6.072650 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977423 4.811925 0.000000 39 H 3.143797 4.689567 2.417420 0.000000 40 H 4.950458 6.148078 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772281 2.500857 4.298288 42 H 6.392278 7.163622 4.507816 5.346320 4.632102 43 H 6.816169 5.599045 6.648975 8.330255 9.345330 44 H 7.241570 8.324757 3.667312 4.655985 7.096516 45 H 7.994210 6.725748 7.455396 9.302781 11.180639 46 H 5.517946 4.926116 4.358864 5.995209 9.476989 47 H 9.725458 8.521592 8.815289 10.740893 13.282384 48 H 7.835140 7.203263 6.429971 8.063329 11.906450 41 42 43 44 45 41 H 0.000000 42 H 6.217322 0.000000 43 H 10.471575 7.594981 0.000000 44 H 5.780929 4.164694 9.283704 0.000000 45 H 11.649242 9.216768 2.258557 10.095811 0.000000 46 H 8.464612 7.965568 4.788848 7.408724 4.295500 47 H 13.195285 11.108147 4.705747 11.263773 2.454263 48 H 10.506718 10.117378 6.341168 8.951027 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758246 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7316714876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1633 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000525 -0.000002251 -0.000001773 2 9 0.000000349 -0.000001754 -0.000000282 3 9 -0.000000165 0.000000982 0.000000265 4 8 -0.000000244 0.000001083 0.000000463 5 7 -0.000000063 -0.000000678 0.000002263 6 7 -0.000000044 -0.000000135 -0.000001262 7 7 -0.000000147 0.000000277 0.000002867 8 7 -0.000000114 -0.000000797 0.000004138 9 7 -0.000000265 0.000001868 -0.000000501 10 6 0.000000023 0.000000026 0.000000157 11 6 0.000000145 -0.000000262 -0.000001133 12 6 0.000000158 -0.000000984 0.000001060 13 6 -0.000000071 0.000000299 0.000000095 14 6 -0.000000039 0.000000760 -0.000002076 15 6 0.000000096 -0.000000879 -0.000001094 16 6 0.000000034 -0.000000616 -0.000000141 17 6 -0.000000275 0.000001435 0.000000478 18 6 0.000000240 -0.000000912 -0.000001145 19 6 0.000000126 -0.000000402 -0.000000009 20 6 -0.000000363 0.000001678 0.000000500 21 6 0.000000174 -0.000001507 0.000003045 22 6 0.000000393 -0.000002103 -0.000001336 23 6 -0.000000144 0.000000771 0.000000158 24 6 0.000000165 -0.000000265 -0.000001124 25 6 -0.000000134 0.000000136 0.000003807 26 6 0.000000411 -0.000000923 -0.000001239 27 6 -0.000000089 0.000000966 -0.000000867 28 6 0.000000157 -0.000000298 -0.000001369 29 6 0.000000003 0.000001462 -0.000000440 30 6 -0.000000016 0.000000849 -0.000000825 31 6 -0.000000624 0.000001269 -0.000000437 32 1 0.000000274 -0.000000989 -0.000001521 33 1 0.000000125 -0.000001083 0.000001085 34 1 0.000000313 -0.000001859 0.000000720 35 1 -0.000000195 0.000001514 -0.000001807 36 1 -0.000000103 0.000001151 -0.000002049 37 1 0.000000032 0.000000533 -0.000003011 38 1 -0.000000262 0.000001132 0.000001373 39 1 -0.000000422 0.000002152 0.000000616 40 1 0.000000208 -0.000001134 -0.000000243 41 1 -0.000000504 0.000002594 0.000000661 42 1 0.000000281 -0.000002221 0.000002672 43 1 0.000000610 -0.000002783 -0.000001647 44 1 -0.000000373 0.000000901 0.000004586 45 1 0.000000383 -0.000001862 -0.000001597 46 1 -0.000000274 0.000001373 -0.000000538 47 1 0.000000161 -0.000000875 -0.000001332 48 1 -0.000000459 0.000002361 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004586 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000050 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= 1.68D-11 DEPred=-2.82D-11 R=-5.97D-01 Trust test=-5.97D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.76772868D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62641 0.37359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 -0.00000 0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 0.00000 2.49965 R14 2.55553 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 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-3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.886861D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709253 2.571363 2 9 0 -3.564336 -1.101401 1.742712 3 9 0 -7.000649 -1.092419 -1.427763 4 8 0 -0.861640 0.273354 -1.259774 5 7 0 -2.120113 2.033933 0.719889 6 7 0 1.546559 -1.026230 0.237130 7 7 0 -1.816571 2.732727 -0.393758 8 7 0 -3.499049 3.732970 0.722395 9 7 0 8.638087 0.955647 -1.671417 10 6 0 -1.551099 -0.214855 -0.139020 11 6 0 -0.886720 -1.567958 0.262906 12 6 0 -1.421564 0.801589 1.018309 13 6 0 -3.028169 -0.455068 -0.473509 14 6 0 -0.802795 -2.519034 -0.932076 15 6 0 0.476097 -1.389249 0.874506 16 6 0 -3.962145 -0.883094 0.470030 17 6 0 -3.505822 -0.255400 -1.770191 18 6 0 2.646862 -0.972224 1.061824 19 6 0 -5.298107 -1.104236 0.181626 20 6 0 -4.838128 -0.464436 -2.111037 21 6 0 -3.125366 2.640806 1.368324 22 6 0 2.399014 -1.310550 2.369015 23 6 0 -5.713727 -0.885734 -1.123083 24 6 0 3.941212 -0.567678 0.495448 25 6 0 -2.673283 3.739750 -0.348515 26 6 0 5.121312 -0.598841 1.252644 27 6 0 4.005430 -0.137089 -0.837324 28 6 0 6.329454 -0.207829 0.701085 29 6 0 5.208915 0.255564 -1.400090 30 6 0 6.380273 0.223309 -0.632152 31 6 0 7.625044 0.627018 -1.205573 32 1 0 -1.531935 -2.012258 1.027357 33 1 0 -0.362469 1.029549 1.164192 34 1 0 -1.834815 0.404873 1.945673 35 1 0 -0.143709 -2.105426 -1.696724 36 1 0 -1.792603 -2.678729 -1.367365 37 1 0 -0.405873 -3.486441 -0.613729 38 1 0 -1.052410 1.228950 -1.322038 39 1 0 -2.797162 0.066064 -2.525139 40 1 0 -5.986650 -1.434928 0.949948 41 1 0 -5.197075 -0.306487 -3.121719 42 1 0 -3.540254 2.262327 2.292263 43 1 0 3.081812 -1.342821 3.205991 44 1 0 -2.693220 4.502190 -1.115115 45 1 0 5.103079 -0.937875 2.283185 46 1 0 3.093040 -0.114547 -1.422648 47 1 0 7.237074 -0.236541 1.294450 48 1 0 5.248666 0.588825 -2.431732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603962 4.267252 6.291343 0.000000 5 N 5.065614 3.600315 6.181110 2.932995 0.000000 6 N 2.560129 5.328572 8.708101 3.119145 4.800223 7 N 5.924159 4.724376 6.524997 2.776759 1.349319 8 N 7.146080 4.941300 6.337883 4.780571 2.188195 9 N 9.347201 12.836933 15.774156 9.533089 11.073387 10 C 3.855026 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361182 2.389480 3.834542 12 C 3.663265 2.955944 6.379399 2.404623 1.447652 13 C 5.009697 2.369991 4.134902 2.417160 2.905838 14 C 3.915620 4.097595 6.379211 2.812166 5.019345 15 C 1.747908 4.142672 7.828811 3.018102 4.299114 16 C 5.222580 1.351158 3.588586 3.733996 3.458983 17 C 6.249026 3.613811 3.609941 2.744413 3.655371 18 C 2.535927 6.249742 9.964285 4.387582 5.646056 19 C 6.528530 2.333015 2.342845 4.863911 4.498609 20 C 7.393880 4.108485 2.353237 4.132969 4.652268 21 C 5.946974 3.786419 6.064065 4.199546 1.341379 22 C 1.711330 5.999795 10.139860 5.129203 5.858983 23 C 7.487971 3.588757 1.338551 4.990482 4.983479 24 C 3.976784 7.627174 11.121979 5.182232 6.599880 25 C 7.065161 5.348266 6.575769 4.016011 2.087414 26 C 4.701655 8.713967 12.424579 6.547418 7.723572 27 C 4.970655 8.055299 11.063230 4.902581 6.682853 28 C 6.075741 9.988520 13.527976 7.469159 8.741912 29 C 6.288126 9.417457 12.283782 6.072203 7.834000 30 C 6.762372 10.309709 13.468973 7.269231 8.795620 31 C 8.187136 11.699660 14.728093 8.494223 10.032691 32 H 2.769454 2.339241 6.064697 3.302164 4.100263 33 H 3.272974 3.889420 7.435484 2.587782 2.072560 34 H 3.395207 2.302455 6.348842 3.352500 2.058586 35 H 4.378025 4.953632 6.936580 2.522884 5.184639 36 H 4.785778 3.911469 5.444610 3.097268 5.164599 37 H 3.825259 4.606204 7.062936 3.842026 5.932259 38 H 5.199031 4.597064 6.386039 0.976439 2.440789 39 H 6.456628 4.490666 4.496179 2.321715 3.855011 40 H 6.931663 2.570471 2.607492 5.836679 5.199619 41 H 8.349397 5.192342 2.596162 4.753846 5.450066 42 H 5.850893 3.408409 6.088288 4.873187 2.131038 43 H 2.446997 6.809607 11.099117 6.172997 6.681556 44 H 8.000507 6.350296 7.067626 4.610712 3.128576 45 H 4.433104 8.685789 12.660776 7.042550 7.965553 46 H 4.898830 7.437341 10.140948 3.976996 6.031865 47 H 6.776345 10.845247 14.520872 8.507245 9.645834 48 H 7.111681 9.897063 12.404848 6.229674 8.143706 6 7 8 9 10 6 N 0.000000 7 N 5.083151 0.000000 8 N 6.952958 2.253224 0.000000 9 N 7.606586 10.681306 12.678877 0.000000 10 C 3.224175 2.970456 4.485740 10.370045 0.000000 11 C 2.492986 4.448789 5.927498 10.041520 1.560074 12 C 3.572243 2.424718 3.605066 10.414170 1.545752 13 C 4.664695 3.411212 4.380819 11.812139 1.533402 14 C 3.019101 5.375734 7.006754 10.087135 2.549144 15 C 1.297660 4.884209 6.485526 8.865571 2.552637 16 C 5.515482 4.292294 4.646095 12.912498 2.575000 17 C 5.490908 3.698248 4.703204 12.204545 2.546233 18 C 1.376120 5.980603 7.747663 6.861638 4.431536 19 C 6.845335 5.212912 5.189182 14.208954 3.864437 20 C 6.825959 4.722362 5.238290 13.557959 3.841314 21 C 6.045961 2.196891 1.322757 12.266157 3.592381 22 C 2.313537 6.461591 7.933196 7.770893 4.805640 23 C 7.387941 5.367774 5.444539 14.479845 4.329656 24 C 2.451807 6.695926 8.596776 5.392259 5.540083 25 C 6.392544 1.322913 1.352326 11.723838 4.116077 26 C 3.740694 7.870464 9.662111 4.830556 6.826804 27 C 2.826848 6.506019 8.586460 4.832317 5.600777 28 C 4.874538 8.729448 10.589137 3.508878 7.925209 29 C 4.211453 7.517080 9.613841 3.510406 6.892706 30 C 5.067721 8.575678 10.571354 2.591161 7.958759 31 C 6.462399 9.707582 11.709374 1.162439 9.276200 32 H 3.327737 4.961398 6.080311 10.932575 2.142769 33 H 2.954667 2.728083 4.164350 9.436956 2.158644 34 H 4.049799 3.300329 3.916926 11.093618 2.193285 35 H 2.785940 5.282415 7.155229 9.300040 2.825145 36 H 4.056496 5.498395 6.956216 11.049906 2.763663 37 H 3.254012 6.380949 7.966986 10.131341 3.498595 38 H 3.777761 1.925355 4.054117 9.700643 1.932045 39 H 5.262238 3.551821 4.948264 11.501527 2.706502 40 H 7.577888 6.046855 5.739957 15.048898 4.727424 41 H 7.568123 5.301547 5.829041 13.968109 4.711478 42 H 6.396393 3.225999 2.151504 12.873622 4.000538 43 H 3.357286 7.318636 8.674078 7.742368 5.824540 44 H 7.097023 2.102349 2.148838 11.886377 4.950527 45 H 4.104020 8.277735 9.912086 5.632103 7.118140 46 H 2.444920 5.768004 7.928445 5.652853 4.819315 47 H 5.841532 9.676522 11.460742 3.490059 8.904342 48 H 4.841159 7.659453 9.816144 3.492966 7.220751 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901993 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824093 4.485284 17 C 3.565949 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438513 5.901753 4.274154 2.218382 19 C 4.436438 4.399977 2.450151 4.842500 5.822606 20 C 4.739935 4.802971 2.440806 4.679233 6.165203 21 C 4.893586 2.531437 3.603641 6.108201 5.427313 22 C 3.911266 4.569721 6.185961 4.754915 2.436670 23 C 5.068174 5.084809 2.796362 5.178938 6.523634 24 C 4.935946 5.559464 7.037317 5.324586 3.581297 25 C 5.633597 3.473874 4.211658 6.558326 6.141742 26 C 6.165648 6.695173 8.331526 6.599636 4.727130 27 C 5.214501 5.811777 7.050177 5.366719 4.117580 28 C 7.356297 7.822904 9.434294 7.673191 5.973911 29 C 6.576287 7.078845 8.319442 6.637627 5.502615 30 C 7.537835 7.995442 9.434201 7.694600 6.303147 31 C 8.912041 9.317577 10.733023 9.000051 7.713592 32 H 1.094573 2.816026 2.629859 2.151243 2.108007 33 H 2.798964 1.093128 3.462963 4.144956 2.576371 34 H 2.760916 1.090029 2.831260 4.230335 3.115539 35 H 2.163581 4.177925 3.541193 1.090941 2.740126 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743808 39 H 3.754066 3.871601 2.129349 3.632916 4.938597 40 H 5.147719 5.083965 3.426217 5.620467 6.463348 41 H 5.623713 5.711580 3.426257 5.385127 7.023322 42 H 5.082383 2.871508 3.911005 6.383686 5.610268 43 H 4.945875 5.446544 7.187399 5.796314 3.496817 44 H 6.481442 4.456799 5.009816 7.273568 6.979414 45 H 6.352654 6.869978 8.599399 6.907772 4.857682 46 H 4.559823 5.213370 6.203711 4.604319 3.708123 47 H 8.296553 8.725020 10.418669 8.649086 6.871383 48 H 7.039584 7.512657 8.569151 6.966199 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636048 6.810996 0.000000 19 C 1.384513 2.782517 7.994667 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731622 4.287544 6.816638 4.489365 4.968101 22 C 6.652307 7.287898 1.372822 8.004555 8.553536 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909689 7.790311 1.469619 9.260204 9.158669 25 C 4.868457 4.321517 7.245392 5.534885 5.046604 26 C 9.121539 9.147837 2.509727 10.486506 10.512985 27 C 8.108511 7.569884 2.479904 9.409008 8.940806 28 C 10.316315 10.141110 3.778348 11.673626 11.519060 29 C 9.428798 8.737546 3.759335 10.712068 10.097867 30 C 10.459663 9.962890 4.270505 11.781730 11.336340 31 C 11.804703 11.180055 5.699207 13.112185 12.543595 32 H 2.737068 3.848254 4.306414 3.965326 4.814164 33 H 4.134940 4.488025 3.615749 5.466169 5.743748 34 H 2.891697 4.127453 4.771060 4.169372 5.121765 35 H 4.557342 3.838202 4.084241 5.576593 4.990197 36 H 3.362624 2.994982 5.340597 4.143303 3.838146 37 H 4.538614 4.624578 4.295109 5.499221 5.569500 38 H 4.017312 2.902304 4.920628 5.072545 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149059 40 H 2.152548 3.865870 8.646626 1.083406 3.410365 41 H 3.841639 2.165542 8.914740 3.399808 1.084098 42 H 3.659536 4.779505 7.089196 4.344950 5.339360 43 H 7.570611 8.327172 2.219003 8.912168 9.579550 44 H 5.755358 4.870740 7.951400 6.316565 5.500896 45 H 9.244934 9.539853 2.743338 10.612676 10.879380 46 H 7.344966 6.609509 2.665950 8.600263 7.968672 47 H 11.248120 11.171490 4.654610 12.614358 12.548298 48 H 9.768613 8.819943 4.627223 10.996841 10.146704 21 22 23 24 25 21 C 0.000000 22 C 6.865374 0.000000 23 C 5.034203 8.842611 0.000000 24 C 7.809789 2.537812 9.794827 0.000000 25 C 2.087964 7.656284 5.589218 7.938372 0.000000 26 C 8.860948 3.027165 11.096146 1.402481 9.063267 27 C 7.964285 3.773353 9.752135 1.402074 7.737831 28 C 9.897148 4.409801 12.199399 2.423938 9.886066 29 C 9.100206 4.955241 10.985600 2.424430 8.681844 30 C 10.010164 5.216336 12.154663 2.801100 9.716619 31 C 11.236174 6.621423 13.424531 4.229822 10.792552 32 H 4.930141 4.212458 4.835373 5.685514 6.023396 33 H 3.204906 3.814898 6.126655 4.638967 3.869540 34 H 2.645420 4.587723 5.111642 6.034194 4.133730 35 H 6.388389 4.860813 5.730777 4.884349 6.510184 36 H 6.128435 5.779455 4.318532 6.387741 6.558242 37 H 6.990517 4.636664 5.932658 5.352252 7.578214 38 H 3.678115 5.655551 5.122436 5.609579 3.143103 39 H 4.679323 7.269667 3.373134 7.411562 4.271885 40 H 4.997358 8.505796 2.161842 9.976028 6.280263 41 H 5.756648 9.426392 2.144062 9.831602 5.516541 42 H 1.081221 6.931539 5.128242 8.198158 3.147717 43 H 7.601010 1.080640 9.813833 2.947280 8.460978 44 H 3.133524 8.476908 6.176831 8.503715 1.081383 45 H 9.019492 2.730974 11.340576 2.164021 9.448694 46 H 7.351876 4.035939 8.845542 2.145650 7.018536 47 H 10.754755 5.070998 13.190495 3.407457 10.803953 48 H 9.422073 5.897060 11.138264 3.408126 8.776411 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805454 6.136425 8.072413 7.514957 8.387775 33 H 5.721130 4.944254 6.821099 6.181821 7.024346 34 H 7.062255 6.492092 8.281286 7.799395 8.611958 35 H 6.220050 4.672074 7.159064 5.857718 7.008471 36 H 7.680664 6.352800 8.737943 7.591601 8.703923 37 H 6.509329 5.543262 7.605437 6.793145 7.733975 38 H 6.934309 5.261440 7.787764 6.337015 7.532067 39 H 8.798635 7.011794 9.683938 8.086960 9.371950 40 H 11.143495 10.233298 12.379584 11.563785 12.577503 41 H 11.211139 9.483315 12.144316 10.562412 11.853844 42 H 9.180949 8.514039 10.297798 9.706108 10.541663 43 H 2.920383 4.319173 4.255578 5.319341 5.297542 44 H 9.627758 8.153036 10.338835 8.975455 10.043424 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084749 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341353 3.261743 0.000000 34 H 9.973396 2.603376 1.780094 0.000000 35 H 8.249909 3.058834 4.249795 4.735873 0.000000 36 H 9.982295 2.499365 4.712260 4.526214 1.776515 37 H 9.042481 2.476771 4.853561 4.871831 1.774489 38 H 8.699085 4.031753 2.587879 3.459652 3.476232 39 H 10.520375 4.305862 4.524068 4.585745 3.527386 40 H 13.934708 4.492637 6.144181 4.649093 6.449372 41 H 12.998068 5.792904 6.597533 6.122849 5.550071 42 H 11.814100 4.889316 3.590349 2.545345 6.820982 43 H 6.631977 5.145994 4.654046 5.368059 5.917953 44 H 11.022328 6.955344 4.763075 5.185874 7.106255 45 H 4.580462 6.837749 5.915666 7.074691 6.688171 46 H 4.597401 5.567246 4.465561 5.991589 3.809890 47 H 2.673269 8.950980 7.705388 9.117822 8.180209 48 H 2.674341 8.044096 6.679052 8.328938 6.072638 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977424 4.811926 0.000000 39 H 3.143799 4.689568 2.417419 0.000000 40 H 4.950456 6.148077 6.050198 4.949954 0.000000 41 H 4.505077 6.273574 4.772281 2.500857 4.298288 42 H 6.392277 7.163621 4.507816 5.346318 4.632101 43 H 6.816169 5.599046 6.648973 8.330255 9.345331 44 H 7.241571 8.324757 3.667312 4.655984 7.096516 45 H 7.994218 6.725760 7.455387 9.302778 11.180638 46 H 5.517934 4.926096 4.358883 5.995214 9.476993 47 H 9.725462 8.521599 8.815283 10.740890 13.282383 48 H 7.835129 7.203246 6.429987 8.063333 11.906454 41 42 43 44 45 41 H 0.000000 42 H 6.217320 0.000000 43 H 10.471574 7.594981 0.000000 44 H 5.780927 4.164694 9.283701 0.000000 45 H 11.649240 9.216755 2.258555 10.095793 0.000000 46 H 8.464614 7.965594 4.788850 7.408755 4.295500 47 H 13.195283 11.108140 4.705747 11.263762 2.454263 48 H 10.506720 10.117403 6.341170 8.951059 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758247 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7315837085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2415 907. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3149 593. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000428 -0.000002325 -0.000001547 2 9 0.000000319 -0.000001735 -0.000000369 3 9 -0.000000186 0.000000983 0.000000261 4 8 -0.000000209 0.000001051 0.000000443 5 7 -0.000000022 -0.000000832 0.000002344 6 7 0.000000282 -0.000000095 -0.000001075 7 7 -0.000000099 0.000000281 0.000002781 8 7 0.000000042 -0.000000829 0.000004041 9 7 -0.000000253 0.000001876 -0.000000504 10 6 0.000000018 0.000000065 0.000000122 11 6 0.000000051 -0.000000271 -0.000001212 12 6 0.000000148 -0.000000976 0.000001050 13 6 -0.000000086 0.000000284 0.000000121 14 6 -0.000000032 0.000000772 -0.000002104 15 6 0.000000249 -0.000000825 -0.000001210 16 6 0.000000081 -0.000000638 0.000000012 17 6 -0.000000254 0.000001438 0.000000446 18 6 0.000000078 -0.000000894 -0.000001378 19 6 0.000000154 -0.000000400 0.000000028 20 6 -0.000000339 0.000001693 0.000000449 21 6 0.000000103 -0.000001345 0.000002970 22 6 0.000000526 -0.000002032 -0.000001539 23 6 -0.000000197 0.000000762 0.000000156 24 6 0.000000096 -0.000000294 -0.000001067 25 6 -0.000000343 0.000000220 0.000003960 26 6 0.000000168 -0.000000966 -0.000001300 27 6 -0.000000176 0.000000900 -0.000000663 28 6 0.000000138 -0.000000409 -0.000001077 29 6 -0.000000312 0.000001472 -0.000000571 30 6 -0.000000061 0.000000847 -0.000000806 31 6 -0.000000275 0.000001380 -0.000000599 32 1 0.000000240 -0.000001006 -0.000001475 33 1 0.000000160 -0.000001090 0.000001085 34 1 0.000000301 -0.000001870 0.000000736 35 1 -0.000000196 0.000001519 -0.000001789 36 1 -0.000000113 0.000001154 -0.000002044 37 1 0.000000038 0.000000521 -0.000002994 38 1 -0.000000277 0.000001132 0.000001388 39 1 -0.000000414 0.000002148 0.000000606 40 1 0.000000195 -0.000001130 -0.000000241 41 1 -0.000000509 0.000002590 0.000000653 42 1 0.000000286 -0.000002244 0.000002704 43 1 0.000000577 -0.000002794 -0.000001645 44 1 -0.000000354 0.000000862 0.000004592 45 1 0.000000420 -0.000001885 -0.000001637 46 1 -0.000000203 0.000001410 -0.000000512 47 1 0.000000242 -0.000000899 -0.000001328 48 1 -0.000000429 0.000002423 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004592 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000027 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -3.96D-11 DEPred=-6.89D-12 R= 5.74D+00 Trust test= 5.74D+00 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.30232180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 0.00000 0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 -0.00000 0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94539 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 -0.00000 0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20658 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 -0.00000 0.00000 -0.00000 -0.00000 2.14395 A56 2.21168 -0.00000 0.00000 0.00000 0.00000 2.21168 A57 1.92226 0.00000 0.00000 -0.00000 -0.00000 1.92226 A58 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A59 2.25335 0.00000 0.00000 -0.00000 -0.00000 2.25335 A60 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A61 2.08537 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12863 -0.00000 0.00000 -0.00000 -0.00000 2.12863 A63 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A64 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08429 A65 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 A66 2.00282 0.00000 0.00000 0.00000 0.00000 2.00282 A67 2.12281 -0.00000 0.00000 -0.00000 -0.00000 2.12280 A68 2.15755 0.00000 0.00000 0.00000 0.00000 2.15755 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A71 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A72 2.10944 0.00000 0.00000 -0.00000 -0.00000 2.10944 A73 2.07260 -0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 0.00000 0.00000 0.00000 2.10114 A75 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 0.00000 0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 0.00000 0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A82 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09663 0.00000 0.00000 -0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 0.00000 -0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13334 0.00000 0.00000 -0.00001 -0.00001 3.13333 D5 -2.80375 -0.00000 0.00000 0.00000 0.00000 -2.80375 D6 -0.72375 -0.00000 0.00000 -0.00000 -0.00000 -0.72375 D7 1.39851 0.00000 0.00000 0.00000 0.00000 1.39851 D8 3.10328 0.00000 0.00000 0.00001 0.00001 3.10329 D9 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D10 -0.98961 0.00000 0.00000 0.00000 0.00000 -0.98961 D11 1.09528 0.00000 0.00000 0.00001 0.00001 1.09528 D12 -3.12681 0.00000 0.00000 0.00001 0.00001 -3.12680 D13 2.10344 0.00000 0.00000 0.00001 0.00001 2.10345 D14 -2.09486 0.00000 0.00000 0.00001 0.00001 -2.09485 D15 -0.03376 0.00000 0.00000 0.00001 0.00001 -0.03375 D16 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00619 D17 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D18 -3.10327 -0.00000 0.00000 -0.00001 -0.00001 -3.10328 D19 0.04556 -0.00000 0.00000 -0.00001 -0.00001 0.04556 D20 -0.00668 0.00000 0.00000 0.00000 0.00000 -0.00668 D21 -3.12327 0.00000 0.00000 0.00000 0.00000 -3.12327 D22 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D23 -3.13440 -0.00000 0.00000 0.00000 0.00000 -3.13440 D24 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D26 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 D27 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D30 -0.91556 0.00000 0.00000 0.00000 0.00000 -0.91556 D31 1.25025 0.00000 0.00000 0.00000 0.00000 1.25025 D32 -2.98394 0.00000 0.00000 0.00000 0.00000 -2.98393 D33 -2.98616 0.00000 0.00000 0.00000 0.00000 -2.98616 D34 -0.82035 0.00000 0.00000 0.00000 0.00000 -0.82035 D35 1.22865 0.00000 0.00000 0.00000 0.00000 1.22865 D36 1.18096 0.00000 0.00000 0.00000 0.00000 1.18097 D37 -2.93641 0.00000 0.00000 0.00000 0.00000 -2.93641 D38 -0.88741 0.00000 0.00000 0.00000 0.00000 -0.88741 D39 1.16969 0.00000 0.00000 -0.00000 -0.00000 1.16969 D40 -0.91474 0.00000 0.00000 -0.00000 -0.00000 -0.91474 D41 -3.01566 0.00000 0.00000 -0.00000 -0.00000 -3.01566 D42 -3.06226 -0.00000 0.00000 -0.00000 -0.00000 -3.06226 D43 1.13650 -0.00000 0.00000 -0.00000 -0.00000 1.13650 D44 -0.96442 0.00000 0.00000 -0.00000 -0.00000 -0.96442 D45 -0.95673 -0.00000 0.00000 -0.00000 -0.00000 -0.95674 D46 -3.04116 -0.00000 0.00000 -0.00000 -0.00000 -3.04116 D47 1.14110 -0.00000 0.00000 -0.00000 -0.00000 1.14110 D48 -3.09024 -0.00000 0.00000 -0.00000 -0.00000 -3.09024 D49 0.05674 0.00000 0.00000 0.00000 0.00000 0.05674 D50 1.13268 0.00000 0.00000 -0.00000 -0.00000 1.13268 D51 -2.00353 0.00000 0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 0.00000 0.00000 0.00000 0.00000 -0.97995 D53 2.16702 0.00000 0.00000 0.00000 0.00000 2.16702 D54 1.12570 0.00000 0.00000 0.00000 0.00000 1.12570 D55 -0.97618 0.00000 0.00000 0.00001 0.00001 -0.97618 D56 -3.06617 0.00000 0.00000 0.00001 0.00001 -3.06616 D57 -1.06771 -0.00000 0.00000 0.00000 0.00000 -1.06770 D58 3.11360 -0.00000 0.00000 0.00000 0.00000 3.11361 D59 1.02361 -0.00000 0.00000 0.00000 0.00000 1.02362 D60 -3.11752 0.00000 0.00000 0.00000 0.00000 -3.11752 D61 1.06379 0.00000 0.00000 0.00000 0.00000 1.06379 D62 -1.02620 0.00000 0.00000 0.00000 0.00000 -1.02619 D63 1.92717 0.00000 0.00000 0.00002 0.00002 1.92719 D64 -1.24113 0.00000 0.00000 0.00002 0.00002 -1.24111 D65 -2.17872 0.00000 0.00000 0.00002 0.00002 -2.17870 D66 0.93617 0.00000 0.00000 0.00002 0.00002 0.93619 D67 -0.11113 0.00000 0.00000 0.00002 0.00002 -0.11111 D68 3.00376 0.00000 0.00000 0.00002 0.00002 3.00378 D69 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D70 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D71 3.13621 0.00000 0.00000 -0.00000 -0.00000 3.13620 D72 -0.00475 -0.00000 0.00000 -0.00000 -0.00000 -0.00475 D73 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D74 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D75 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D77 -3.13881 -0.00000 0.00000 0.00000 0.00000 -3.13881 D78 0.00290 -0.00000 0.00000 0.00000 0.00000 0.00290 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D86 -3.13559 0.00000 0.00000 0.00001 0.00001 -3.13558 D87 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D88 0.00168 0.00000 0.00000 0.00000 0.00000 0.00169 D89 -3.04741 0.00000 0.00000 0.00005 0.00005 -3.04736 D90 0.09476 0.00000 0.00000 0.00005 0.00005 0.09482 D91 0.09867 0.00000 0.00000 0.00006 0.00006 0.09873 D92 -3.04234 0.00000 0.00000 0.00006 0.00006 -3.04229 D93 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D102 0.01224 0.00000 0.00000 0.00001 0.00001 0.01224 D103 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D104 -3.12993 0.00000 0.00000 0.00001 0.00001 -3.12993 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 -0.00000 -0.00350 D108 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D109 -0.00224 0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13216 -0.00000 0.00000 -0.00001 -0.00001 3.13215 D112 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D113 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00162 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.246415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709277 2.571364 2 9 0 -3.564333 -1.101381 1.742722 3 9 0 -7.000657 -1.092417 -1.427740 4 8 0 -0.861640 0.273328 -1.259790 5 7 0 -2.120093 2.033935 0.719863 6 7 0 1.546553 -1.026234 0.237134 7 7 0 -1.816553 2.732714 -0.393795 8 7 0 -3.499008 3.732989 0.722366 9 7 0 8.638068 0.955704 -1.671396 10 6 0 -1.551098 -0.214866 -0.139027 11 6 0 -0.886725 -1.567968 0.262911 12 6 0 -1.421552 0.801589 1.018291 13 6 0 -3.028171 -0.455074 -0.473509 14 6 0 -0.802805 -2.519056 -0.932061 15 6 0 0.476092 -1.389260 0.874510 16 6 0 -3.962145 -0.883086 0.470039 17 6 0 -3.505827 -0.255419 -1.770191 18 6 0 2.646857 -0.972233 1.061827 19 6 0 -5.298109 -1.104225 0.181642 20 6 0 -4.838135 -0.464453 -2.111029 21 6 0 -3.125332 2.640827 1.368302 22 6 0 2.399013 -1.310571 2.369015 23 6 0 -5.713733 -0.885734 -1.123068 24 6 0 3.941204 -0.567677 0.495452 25 6 0 -2.673252 3.739748 -0.348553 26 6 0 5.121316 -0.598904 1.252627 27 6 0 4.005408 -0.137011 -0.837295 28 6 0 6.329455 -0.207877 0.701073 29 6 0 5.208890 0.255657 -1.400057 30 6 0 6.380260 0.223340 -0.632139 31 6 0 7.625027 0.627063 -1.205556 32 1 0 -1.531943 -2.012257 1.027367 33 1 0 -0.362455 1.029541 1.164170 34 1 0 -1.834805 0.404883 1.945659 35 1 0 -0.143713 -2.105462 -1.696711 36 1 0 -1.792613 -2.678748 -1.367352 37 1 0 -0.405893 -3.486465 -0.613702 38 1 0 -1.052405 1.228924 -1.322062 39 1 0 -2.797168 0.066033 -2.525145 40 1 0 -5.986651 -1.434904 0.949970 41 1 0 -5.197085 -0.306514 -3.121712 42 1 0 -3.540215 2.262362 2.292248 43 1 0 3.081813 -1.342842 3.205990 44 1 0 -2.693187 4.502180 -1.115161 45 1 0 5.103093 -0.938004 2.283147 46 1 0 3.093009 -0.114421 -1.422604 47 1 0 7.237085 -0.236639 1.294421 48 1 0 5.248629 0.588978 -2.431681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603974 4.267253 6.291343 0.000000 5 N 5.065631 3.600316 6.181115 2.932996 0.000000 6 N 2.560129 5.328564 8.708099 3.119140 4.800203 7 N 5.924178 4.724375 6.524999 2.776758 1.349319 8 N 7.146095 4.941308 6.337906 4.780576 2.188195 9 N 9.347200 12.836915 15.774153 9.533075 11.073334 10 C 3.855036 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094693 6.361181 2.389481 3.834541 12 C 3.663282 2.955943 6.379400 2.404624 1.447652 13 C 5.009702 2.369991 4.134902 2.417160 2.905840 14 C 3.915611 4.097597 6.379214 2.812166 5.019346 15 C 1.747907 4.142668 7.828810 3.018106 4.299111 16 C 5.222582 1.351158 3.588585 3.733996 3.458985 17 C 6.249031 3.613811 3.609941 2.744414 3.655375 18 C 2.535926 6.249734 9.964282 4.387582 5.646043 19 C 6.528529 2.333015 2.342845 4.863911 4.498612 20 C 7.393883 4.108485 2.353237 4.132970 4.652273 21 C 5.946988 3.786427 6.064083 4.199550 1.341379 22 C 1.711330 5.999791 10.139859 5.129212 5.858988 23 C 7.487971 3.588757 1.338550 4.990483 4.983484 24 C 3.976784 7.627162 11.121976 5.182227 6.599854 25 C 7.065179 5.348269 6.575781 4.016013 2.087413 26 C 4.701655 8.713964 12.424579 6.547427 7.723580 27 C 4.970653 8.055276 11.063223 4.902554 6.682777 28 C 6.075740 9.988514 13.527977 7.469163 8.741907 29 C 6.288124 9.417433 12.283775 6.072177 7.833922 30 C 6.762371 10.309693 13.468969 7.269220 8.795576 31 C 8.187134 11.699642 14.728090 8.494209 10.032642 32 H 2.769452 2.339238 6.064692 3.302164 4.100262 33 H 3.272993 3.889418 7.435485 2.587784 2.072561 34 H 3.395222 2.302451 6.348839 3.352500 2.058586 35 H 4.378014 4.953636 6.936591 2.522887 5.184641 36 H 4.785772 3.911475 5.444614 3.097261 5.164599 37 H 3.825243 4.606202 7.062934 3.842027 5.932258 38 H 5.199047 4.597064 6.386039 0.976439 2.440790 39 H 6.456634 4.490666 4.496179 2.321715 3.855015 40 H 6.931661 2.570471 2.607491 5.836680 5.199622 41 H 8.349399 5.192342 2.596162 4.753846 5.450071 42 H 5.850906 3.408420 6.088309 4.873192 2.131038 43 H 2.446998 6.809604 11.099116 6.173007 6.681562 44 H 8.000525 6.350298 7.067639 4.610713 3.128575 45 H 4.433103 8.685794 12.660778 7.042569 7.965595 46 H 4.898828 7.437310 10.140937 3.976947 6.031752 47 H 6.776344 10.845246 14.520875 8.507256 9.645849 48 H 7.111679 9.897032 12.404838 6.229636 8.143598 6 7 8 9 10 6 N 0.000000 7 N 5.083133 0.000000 8 N 6.952937 2.253224 0.000000 9 N 7.606587 10.681252 12.678802 0.000000 10 C 3.224167 2.970455 4.485746 10.370029 0.000000 11 C 2.492986 4.448788 5.927501 10.041522 1.560074 12 C 3.572224 2.424718 3.605066 10.414131 1.545752 13 C 4.664690 3.411212 4.380831 11.812128 1.533402 14 C 3.019109 5.375733 7.006762 10.087154 2.549144 15 C 1.297660 4.884208 6.485523 8.865571 2.552638 16 C 5.515477 4.292294 4.646108 12.912485 2.575000 17 C 5.490906 3.698250 4.703221 12.204539 2.546234 18 C 1.376119 5.980593 7.747645 6.861637 4.431533 19 C 6.845331 5.212913 5.189199 14.208944 3.864438 20 C 6.825958 4.722365 5.238312 13.557957 3.841315 21 C 6.045939 2.196891 1.322757 12.266091 3.592386 22 C 2.313537 6.461599 7.933196 7.770890 4.805645 23 C 7.387938 5.367776 5.444561 14.479840 4.329657 24 C 2.451807 6.695902 8.596742 5.392259 5.540074 25 C 6.392524 1.322913 1.352326 11.723770 4.116079 26 C 3.740692 7.870478 9.662115 4.830555 6.826808 27 C 2.826851 6.505939 8.586367 4.832318 5.600750 28 C 4.874536 8.729447 10.589124 3.508878 7.925209 29 C 4.211455 7.516996 9.613740 3.510407 6.892679 30 C 5.067721 8.575634 10.571293 2.591161 7.958745 31 C 6.462399 9.707531 11.709305 1.162439 9.276185 32 H 3.327739 4.961396 6.080314 10.932577 2.142768 33 H 2.954643 2.728086 4.164347 9.436912 2.158644 34 H 4.049781 3.300329 3.916926 11.093582 2.193284 35 H 2.785944 5.282417 7.155239 9.300057 2.825148 36 H 4.056501 5.498391 6.956225 11.049923 2.763661 37 H 3.254029 6.380948 7.966991 10.131378 3.498595 38 H 3.777752 1.925354 4.054121 9.700617 1.932044 39 H 5.262237 3.551823 4.948280 11.501523 2.706501 40 H 7.577883 6.046856 5.739974 15.048887 4.727425 41 H 7.568124 5.301550 5.829064 13.968110 4.711479 42 H 6.396371 3.225999 2.151504 12.873555 4.000544 43 H 3.357286 7.318647 8.674079 7.742363 5.824546 44 H 7.097003 2.102348 2.148838 11.886305 4.950529 45 H 4.104015 8.277783 9.912132 5.632104 7.118154 46 H 2.444925 5.767879 7.928313 5.652853 4.819273 47 H 5.841530 9.676543 11.460754 3.490058 8.904348 48 H 4.841162 7.659333 9.816006 3.492967 7.220714 11 12 13 14 15 11 C 0.000000 12 C 2.543902 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900437 3.069616 0.000000 15 C 1.504414 2.901990 3.869072 2.485099 0.000000 16 C 3.157558 3.097309 1.394914 3.824096 4.485282 17 C 3.565948 3.638283 1.396210 3.623926 4.912812 18 C 3.671426 4.438501 5.901750 4.274157 2.218382 19 C 4.436437 4.399977 2.450150 4.842503 5.822603 20 C 4.739935 4.802973 2.440806 4.679236 6.165203 21 C 4.893588 2.531437 3.603652 6.108207 5.427310 22 C 3.911266 4.569725 6.185963 4.754911 2.436670 23 C 5.068174 5.084810 2.796362 5.178941 6.523633 24 C 4.935946 5.559443 7.037312 5.324594 3.581296 25 C 5.633598 3.473873 4.211665 6.558330 6.141741 26 C 6.165646 6.695179 8.331529 6.599626 4.727128 27 C 5.214505 5.811718 7.050159 5.366753 4.117581 28 C 7.356296 7.822900 9.434294 7.673188 5.973910 29 C 6.576290 7.078786 8.319423 6.637660 5.502616 30 C 7.537836 7.995409 9.434192 7.694616 6.303147 31 C 8.912042 9.317540 10.733012 9.000068 7.713592 32 H 1.094573 2.816025 2.629856 2.151243 2.108008 33 H 2.798961 1.093128 3.462964 4.144953 2.576366 34 H 2.760913 1.090029 2.831258 4.230333 3.115535 35 H 2.163581 4.177924 3.541200 1.090941 2.740124 36 H 2.170765 4.235767 2.696346 1.093023 3.440312 37 H 2.163395 4.699188 4.010651 1.093055 2.718628 38 H 3.219036 2.407517 2.731216 3.776474 3.743811 39 H 3.754065 3.871602 2.129349 3.632916 4.938599 40 H 5.147718 5.083965 3.426217 5.620471 6.463346 41 H 5.623713 5.711582 3.426258 5.385129 7.023324 42 H 5.082386 2.871508 3.911018 6.383694 5.610263 43 H 4.945876 5.446550 7.187402 5.796309 3.496817 44 H 6.481442 4.456799 5.009821 7.273571 6.979412 45 H 6.352647 6.870010 8.599409 6.907744 4.857677 46 H 4.559829 5.213282 6.203682 4.604375 3.708126 47 H 8.296550 8.725031 10.418674 8.649074 6.871381 48 H 7.039589 7.512578 8.569125 6.966247 6.133631 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636043 6.810996 0.000000 19 C 1.384513 2.782517 7.994663 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731634 4.287558 6.816620 4.489380 4.968118 22 C 6.652306 7.287901 1.372822 8.004553 8.553539 23 C 2.367712 2.385564 8.641800 1.386633 1.385719 24 C 7.909681 7.790309 1.469619 9.260198 9.158668 25 C 4.868463 4.321527 7.245378 5.534894 5.046617 26 C 9.121539 9.147842 2.509727 10.486505 10.512989 27 C 8.108492 7.569872 2.479903 9.408994 8.940798 28 C 10.316313 10.141113 3.778348 11.673624 11.519063 29 C 9.428779 8.737534 3.759335 10.712053 10.097859 30 C 10.459651 9.962885 4.270504 11.781721 11.336338 31 C 11.804691 11.180049 5.699206 13.112175 12.543592 32 H 2.737064 3.848250 4.306415 3.965322 4.814160 33 H 4.134940 4.488027 3.615734 5.466168 5.743750 34 H 2.891694 4.127452 4.771048 4.169369 5.121763 35 H 4.557349 3.838211 4.084240 5.576601 4.990207 36 H 3.362629 2.994979 5.340598 4.143309 3.838146 37 H 4.538612 4.624577 4.295118 5.499219 5.569499 38 H 4.017312 2.902305 4.920626 5.072544 4.221581 39 H 3.350989 1.084197 6.601649 3.866640 2.149059 40 H 2.152548 3.865870 8.646621 1.083406 3.410364 41 H 3.841639 2.165542 8.914741 3.399809 1.084098 42 H 3.659551 4.779521 7.089176 4.344969 5.339379 43 H 7.570610 8.327176 2.219003 8.912166 9.579553 44 H 5.755364 4.870750 7.951387 6.316573 5.500909 45 H 9.244940 9.539863 2.743336 10.612679 10.879387 46 H 7.344940 6.609488 2.665950 8.600243 7.968657 47 H 11.248122 11.171497 4.654610 12.614359 12.548304 48 H 9.768588 8.819925 4.627223 10.996821 10.146692 21 22 23 24 25 21 C 0.000000 22 C 6.865374 0.000000 23 C 5.034220 8.842611 0.000000 24 C 7.809757 2.537811 9.794824 0.000000 25 C 2.087964 7.656289 5.589229 7.938343 0.000000 26 C 8.860951 3.027165 11.096148 1.402481 9.063277 27 C 7.964201 3.773351 9.752125 1.402074 7.737741 28 C 9.897136 4.409801 12.199400 2.423938 9.886061 29 C 9.100116 4.955238 10.985590 2.424430 8.681747 30 C 10.010109 5.216333 12.154658 2.801100 9.716565 31 C 11.236112 6.621421 13.424525 4.229821 10.792489 32 H 4.930143 4.212457 4.835369 5.685515 6.023396 33 H 3.204903 3.814902 6.126656 4.638941 3.869539 34 H 2.645420 4.587725 5.111640 6.034174 4.133730 35 H 6.388396 4.860806 5.730787 4.884354 6.510190 36 H 6.128443 5.779453 4.318536 6.387747 6.558244 37 H 6.990521 4.636660 5.932657 5.352271 7.578217 38 H 3.678118 5.655561 5.122436 5.609569 3.143104 39 H 4.679336 7.269672 3.373134 7.411562 4.271896 40 H 4.997373 8.505793 2.161842 9.976021 6.280271 41 H 5.756666 9.426395 2.144062 9.831603 5.516555 42 H 1.081221 6.931535 5.128262 8.198124 3.147717 43 H 7.601011 1.080640 9.813833 2.947278 8.460985 44 H 3.133524 8.476913 6.176843 8.503686 1.081383 45 H 9.019532 2.730976 11.340580 2.164020 9.448744 46 H 7.351756 4.035936 8.845527 2.145650 7.018403 47 H 10.754765 5.070998 13.190499 3.407457 10.803972 48 H 9.421952 5.897057 11.138251 3.408125 8.776274 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425959 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805451 6.136430 8.072412 7.514962 8.387777 33 H 5.721137 4.944182 6.821094 6.181751 7.024307 34 H 7.062259 6.492039 8.281280 7.799341 8.611927 35 H 6.220036 4.672109 7.159057 5.857751 7.008484 36 H 7.680655 6.352829 8.737938 7.591630 8.703935 37 H 6.509319 5.543321 7.605438 6.793204 7.734006 38 H 6.934322 5.261392 7.787768 6.336967 7.532045 39 H 8.798642 7.011783 9.683943 8.086949 9.371947 40 H 11.143494 10.233284 12.379581 11.563770 12.577493 41 H 11.211144 9.483310 12.144321 10.562408 11.853845 42 H 9.180947 8.513957 10.297782 9.706021 10.541607 43 H 2.920384 4.319168 4.255577 5.319335 5.297538 44 H 9.627770 8.152943 10.338831 8.975353 10.043367 45 H 1.085031 3.403479 2.130730 3.873243 3.388033 46 H 3.391993 1.084236 3.872121 2.148120 3.397784 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341311 3.261741 0.000000 34 H 9.973361 2.603373 1.780094 0.000000 35 H 8.249924 3.058834 4.249792 4.735871 0.000000 36 H 9.982309 2.499367 4.712256 4.526212 1.776515 37 H 9.042515 2.476769 4.853558 4.871828 1.774490 38 H 8.699060 4.031752 2.587882 3.459652 3.476235 39 H 10.520371 4.305859 4.524071 4.585744 3.527394 40 H 13.934698 4.492633 6.144181 4.649091 6.449379 41 H 12.998068 5.792899 6.597536 6.122848 5.550082 42 H 11.814038 4.889320 3.590344 2.545344 6.820990 43 H 6.631973 5.145994 4.654053 5.368063 5.917945 44 H 11.022262 6.955344 4.763075 5.185873 7.106261 45 H 4.580463 6.837741 5.915705 7.074721 6.688139 46 H 4.597401 5.567254 4.465454 5.991512 3.809954 47 H 2.673269 8.950977 7.705400 9.117831 8.180192 48 H 2.674341 8.044103 6.678960 8.328867 6.072688 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977418 4.811927 0.000000 39 H 3.143793 4.689567 2.417420 0.000000 40 H 4.950463 6.148076 6.050198 4.949954 0.000000 41 H 4.505075 6.273573 4.772282 2.500857 4.298288 42 H 6.392288 7.163626 4.507819 5.346331 4.632120 43 H 6.816166 5.599041 6.648984 8.330261 9.345327 44 H 7.241572 8.324760 3.667313 4.655993 7.096524 45 H 7.994191 6.725720 7.455419 9.302789 11.180640 46 H 5.517982 4.926186 4.358801 5.995193 9.476973 47 H 9.725449 8.521585 8.815300 10.740899 13.282383 48 H 7.835172 7.203326 6.429916 8.063316 11.906435 41 42 43 44 45 41 H 0.000000 42 H 6.217339 0.000000 43 H 10.471578 7.594977 0.000000 44 H 5.780942 4.164694 9.283709 0.000000 45 H 11.649247 9.216790 2.258563 10.095846 0.000000 46 H 8.464605 7.965481 4.788844 7.408617 4.295500 47 H 13.195291 11.108144 4.705748 11.263783 2.454264 48 H 10.506712 10.117288 6.341164 8.950912 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481876 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758240 0.0626003 0.0597059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7319986664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1727. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2228 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1727. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3320 554. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000572 -0.000002425 -0.000001609 2 9 0.000000310 -0.000001765 -0.000000231 3 9 -0.000000269 0.000000970 0.000000203 4 8 -0.000000288 0.000001145 0.000000510 5 7 0.000000036 -0.000000745 0.000002356 6 7 -0.000000100 -0.000000367 -0.000001012 7 7 -0.000000308 0.000000350 0.000003015 8 7 -0.000000076 -0.000000896 0.000003976 9 7 -0.000000473 0.000001807 -0.000000443 10 6 -0.000000104 -0.000000046 0.000000276 11 6 0.000000166 -0.000000298 -0.000001292 12 6 0.000000102 -0.000001105 0.000000946 13 6 0.000000004 0.000000303 0.000000182 14 6 -0.000000071 0.000000885 -0.000002001 15 6 0.000000204 -0.000000587 -0.000001358 16 6 0.000000233 -0.000000534 -0.000000158 17 6 -0.000000258 0.000001455 0.000000450 18 6 0.000000349 -0.000000839 -0.000001189 19 6 -0.000000154 -0.000000421 -0.000000227 20 6 -0.000000342 0.000001691 0.000000433 21 6 0.000000207 -0.000001445 0.000002964 22 6 0.000000361 -0.000002007 -0.000001487 23 6 0.000000030 0.000000759 0.000000433 24 6 0.000000101 -0.000000348 -0.000001098 25 6 -0.000000099 0.000000255 0.000003717 26 6 0.000000253 -0.000000873 -0.000001383 27 6 -0.000000098 0.000000881 -0.000000655 28 6 0.000000035 -0.000000374 -0.000001275 29 6 -0.000000163 0.000001454 -0.000000500 30 6 -0.000000174 0.000000807 -0.000000751 31 6 -0.000000018 0.000001456 -0.000000649 32 1 0.000000299 -0.000001084 -0.000001475 33 1 0.000000144 -0.000001064 0.000001044 34 1 0.000000317 -0.000001829 0.000000796 35 1 -0.000000195 0.000001491 -0.000001816 36 1 -0.000000120 0.000001119 -0.000002064 37 1 0.000000075 0.000000501 -0.000003050 38 1 -0.000000247 0.000001118 0.000001352 39 1 -0.000000436 0.000002165 0.000000569 40 1 0.000000268 -0.000001124 -0.000000205 41 1 -0.000000480 0.000002597 0.000000672 42 1 0.000000295 -0.000002227 0.000002733 43 1 0.000000588 -0.000002783 -0.000001628 44 1 -0.000000420 0.000000935 0.000004611 45 1 0.000000425 -0.000001872 -0.000001550 46 1 -0.000000256 0.000001404 -0.000000577 47 1 0.000000213 -0.000000887 -0.000001306 48 1 -0.000000431 0.000002397 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004611 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000044 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 1.50D-11 DEPred=-1.25D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.62080636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 -0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 0.00000 -0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 0.00000 0.00000 2.63846 R26 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R29 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R30 2.62863 -0.00000 0.00000 -0.00000 -0.00000 2.62863 R31 2.04884 0.00000 0.00000 0.00000 0.00000 2.04884 R32 2.59426 0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 0.00000 0.00000 0.00000 0.00000 2.77718 R34 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R35 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 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 2.04211 0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R41 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R42 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R43 2.61624 -0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 R46 2.04891 0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 0.00000 0.00000 0.00000 2.69989 A1 1.56303 0.00000 0.00000 -0.00000 -0.00000 1.56303 A2 1.87064 0.00000 0.00000 0.00000 0.00000 1.87064 A3 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A4 1.91056 -0.00000 0.00000 -0.00000 -0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 -0.00000 2.27458 A6 1.95649 0.00000 0.00000 0.00000 0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 0.00000 0.00000 0.00000 0.00000 1.79091 A9 1.87364 -0.00000 0.00000 -0.00000 -0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90496 A11 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90768 0.00000 0.00000 0.00000 0.00000 1.90768 A14 1.92523 -0.00000 0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 -0.00000 0.00000 -0.00000 -0.00000 1.94056 A16 1.96870 -0.00000 0.00000 -0.00000 -0.00000 1.96870 A17 1.85559 0.00000 0.00000 0.00000 0.00000 1.85559 A18 1.91959 0.00000 0.00000 0.00000 0.00000 1.91960 A19 1.90242 -0.00000 0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 -0.00000 0.00000 -0.00000 -0.00000 1.94442 A22 1.89389 0.00000 0.00000 -0.00000 -0.00000 1.89389 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A25 1.94538 0.00000 0.00000 0.00000 0.00000 1.94539 A26 1.90676 -0.00000 0.00000 -0.00000 -0.00000 1.90676 A27 2.14776 0.00000 0.00000 -0.00000 -0.00000 2.14776 A28 2.10566 -0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 -0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A31 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A32 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A33 1.90007 -0.00000 0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 -0.00000 0.00000 -0.00000 -0.00000 1.89684 A35 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04261 -0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 -0.00000 0.00000 0.00000 0.00000 2.15818 A42 2.13382 -0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 0.00000 0.00000 0.00000 0.00000 2.05497 A44 2.09437 -0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 0.00000 -0.00000 -0.00000 2.00051 A46 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 A52 2.12195 -0.00000 0.00000 -0.00000 -0.00000 2.12195 A53 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A54 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A55 2.14395 -0.00000 0.00000 0.00000 0.00000 2.14395 A56 2.21168 -0.00000 0.00000 -0.00000 -0.00000 2.21168 A57 1.92226 -0.00000 0.00000 0.00000 0.00000 1.92226 A58 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A59 2.25335 0.00000 0.00000 0.00000 0.00000 2.25335 A60 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 A61 2.08537 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A63 2.12574 0.00000 0.00000 0.00000 0.00000 2.12574 A64 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A65 2.07316 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A66 2.00282 -0.00000 0.00000 -0.00000 -0.00000 2.00282 A67 2.12280 0.00000 0.00000 0.00000 0.00000 2.12281 A68 2.15755 0.00000 0.00000 -0.00000 -0.00000 2.15755 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A71 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A72 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A73 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 A74 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10114 A75 2.09127 0.00000 0.00000 0.00000 0.00000 2.09127 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09202 -0.00000 0.00000 0.00000 0.00000 2.09202 A78 2.09107 0.00000 0.00000 0.00000 0.00000 2.09107 A79 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A80 2.09171 -0.00000 0.00000 0.00000 0.00000 2.09171 A81 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D1 0.00653 0.00000 0.00000 0.00000 0.00000 0.00654 D2 3.12441 0.00000 0.00000 0.00000 0.00000 3.12441 D3 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D4 3.13333 -0.00000 0.00000 0.00000 0.00000 3.13334 D5 -2.80375 -0.00000 0.00000 -0.00000 -0.00000 -2.80375 D6 -0.72375 0.00000 0.00000 0.00000 0.00000 -0.72375 D7 1.39851 -0.00000 0.00000 -0.00000 -0.00000 1.39851 D8 3.10329 -0.00000 0.00000 -0.00001 -0.00001 3.10328 D9 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D10 -0.98961 0.00000 0.00000 -0.00001 -0.00001 -0.98961 D11 1.09528 -0.00000 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D102 0.01224 -0.00000 0.00000 -0.00001 -0.00001 0.01224 D103 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12993 -0.00000 0.00000 -0.00001 -0.00001 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 0.00001 0.00001 3.13216 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.654143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709240 2.571365 2 9 0 -3.564339 -1.101403 1.742711 3 9 0 -7.000647 -1.092422 -1.427769 4 8 0 -0.861641 0.273361 -1.259769 5 7 0 -2.120120 2.033934 0.719895 6 7 0 1.546562 -1.026229 0.237129 7 7 0 -1.816578 2.732731 -0.393750 8 7 0 -3.499065 3.732963 0.722399 9 7 0 8.638094 0.955627 -1.671423 10 6 0 -1.551100 -0.214852 -0.139017 11 6 0 -0.886718 -1.567955 0.262906 12 6 0 -1.421568 0.801591 1.018314 13 6 0 -3.028169 -0.455066 -0.473509 14 6 0 -0.802791 -2.519027 -0.932079 15 6 0 0.476098 -1.389243 0.874506 16 6 0 -3.962145 -0.883096 0.470029 17 6 0 -3.505820 -0.255397 -1.770191 18 6 0 2.646864 -0.972219 1.061824 19 6 0 -5.298107 -1.104239 0.181622 20 6 0 -4.838125 -0.464435 -2.111039 21 6 0 -3.125379 2.640800 1.368327 22 6 0 2.399014 -1.310538 2.369017 23 6 0 -5.713725 -0.885735 -1.123087 24 6 0 3.941215 -0.567679 0.495447 25 6 0 -2.673296 3.739749 -0.348509 26 6 0 5.121315 -0.598839 1.252644 27 6 0 4.005435 -0.137096 -0.837327 28 6 0 6.329457 -0.207831 0.701084 29 6 0 5.208921 0.255552 -1.400094 30 6 0 6.380279 0.223299 -0.632155 31 6 0 7.625050 0.627002 -1.205578 32 1 0 -1.531931 -2.012258 1.027356 33 1 0 -0.362473 1.029554 1.164197 34 1 0 -1.834818 0.404873 1.945677 35 1 0 -0.143708 -2.105415 -1.696726 36 1 0 -1.792598 -2.678725 -1.367367 37 1 0 -0.405865 -3.486434 -0.613734 38 1 0 -1.052412 1.228957 -1.322031 39 1 0 -2.797159 0.066069 -2.525137 40 1 0 -5.986650 -1.434934 0.949943 41 1 0 -5.197071 -0.306485 -3.121721 42 1 0 -3.540268 2.262318 2.292264 43 1 0 3.081812 -1.342804 3.205994 44 1 0 -2.693235 4.502191 -1.115108 45 1 0 5.103079 -0.937867 2.283187 46 1 0 3.093046 -0.114556 -1.422653 47 1 0 7.237077 -0.236542 1.294450 48 1 0 5.248673 0.588808 -2.431739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740795 4.675493 0.000000 4 O 4.603957 4.267252 6.291342 0.000000 5 N 5.065608 3.600314 6.181109 2.932995 0.000000 6 N 2.560129 5.328577 8.708102 3.119147 4.800231 7 N 5.924153 4.724375 6.524995 2.776760 1.349319 8 N 7.146074 4.941295 6.337873 4.780569 2.188195 9 N 9.347201 12.836941 15.774159 9.533095 11.073406 10 C 3.855023 2.894823 5.668207 1.403493 2.473570 11 C 2.831675 3.094697 6.361182 2.389480 3.834543 12 C 3.663259 2.955944 6.379399 2.404622 1.447652 13 C 5.009695 2.369991 4.134902 2.417159 2.905837 14 C 3.915623 4.097597 6.379210 2.812166 5.019345 15 C 1.747908 4.142676 7.828812 3.018101 4.299115 16 C 5.222580 1.351158 3.588586 3.733996 3.458981 17 C 6.249024 3.613811 3.609941 2.744412 3.655370 18 C 2.535927 6.249747 9.964286 4.387582 5.646061 19 C 6.528531 2.333015 2.342845 4.863910 4.498607 20 C 7.393879 4.108485 2.353237 4.132969 4.652266 21 C 5.946968 3.786414 6.064058 4.199544 1.341379 22 C 1.711330 5.999798 10.139861 5.129200 5.858982 23 C 7.487971 3.588756 1.338551 4.990482 4.983477 24 C 3.976784 7.627179 11.121980 5.182234 6.599890 25 C 7.065156 5.348263 6.575763 4.016010 2.087414 26 C 4.701655 8.713972 12.424580 6.547420 7.723580 27 C 4.970655 8.055306 11.063232 4.902587 6.682869 28 C 6.075740 9.988526 13.527977 7.469162 8.741923 29 C 6.288126 9.417465 12.283784 6.072210 7.834018 30 C 6.762372 10.309716 13.468975 7.269237 8.795636 31 C 8.187136 11.699667 14.728096 8.494229 10.032709 32 H 2.769454 2.339245 6.064700 3.302164 4.100264 33 H 3.272968 3.889421 7.435484 2.587781 2.072560 34 H 3.395201 2.302456 6.348844 3.352500 2.058586 35 H 4.378029 4.953633 6.936577 2.522882 5.184638 36 H 4.785781 3.911469 5.444609 3.097269 5.164599 37 H 3.825265 4.606209 7.062938 3.842025 5.932259 38 H 5.199025 4.597064 6.386038 0.976439 2.440789 39 H 6.456625 4.490667 4.496179 2.321715 3.855011 40 H 6.931664 2.570470 2.607493 5.836679 5.199617 41 H 8.349395 5.192342 2.596162 4.753845 5.450064 42 H 5.850889 3.408403 6.088280 4.873185 2.131038 43 H 2.446997 6.809610 11.099118 6.172993 6.681552 44 H 8.000502 6.350293 7.067620 4.610712 3.128576 45 H 4.433104 8.685793 12.660777 7.042549 7.965557 46 H 4.898831 7.437349 10.140950 3.977003 6.031883 47 H 6.776344 10.845252 14.520874 8.507248 9.645844 48 H 7.111681 9.897071 12.404850 6.229683 8.143727 6 7 8 9 10 6 N 0.000000 7 N 5.083158 0.000000 8 N 6.952967 2.253224 0.000000 9 N 7.606586 10.681325 12.678904 0.000000 10 C 3.224179 2.970457 4.485738 10.370052 0.000000 11 C 2.492986 4.448790 5.927497 10.041520 1.560074 12 C 3.572250 2.424718 3.605066 10.414183 1.545752 13 C 4.664697 3.411212 4.380813 11.812144 1.533402 14 C 3.019097 5.375735 7.006751 10.087128 2.549144 15 C 1.297660 4.884210 6.485527 8.865571 2.552637 16 C 5.515485 4.292293 4.646088 12.912503 2.575000 17 C 5.490909 3.698248 4.703197 12.204548 2.546233 18 C 1.376119 5.980608 7.747671 6.861638 4.431538 19 C 6.845338 5.212911 5.189173 14.208959 3.864437 20 C 6.825960 4.722361 5.238282 13.557961 3.841314 21 C 6.045969 2.196891 1.322757 12.266181 3.592379 22 C 2.313537 6.461588 7.933196 7.770893 4.805639 23 C 7.387942 5.367773 5.444530 14.479848 4.329656 24 C 2.451807 6.695935 8.596790 5.392259 5.540086 25 C 6.392552 1.322913 1.352326 11.723863 4.116076 26 C 3.740694 7.870471 9.662123 4.830556 6.826806 27 C 2.826849 6.506036 8.586479 4.832317 5.600783 28 C 4.874537 8.729459 10.589153 3.508879 7.925213 29 C 4.211453 7.517099 9.613865 3.510406 6.892713 30 C 5.067721 8.575694 10.571376 2.591161 7.958764 31 C 6.462399 9.707600 11.709399 1.162439 9.276207 32 H 3.327737 4.961400 6.080311 10.932574 2.142769 33 H 2.954676 2.728082 4.164351 9.436971 2.158644 34 H 4.049805 3.300329 3.916926 11.093630 2.193286 35 H 2.785937 5.282414 7.155225 9.300035 2.825144 36 H 4.056494 5.498397 6.956213 11.049901 2.763664 37 H 3.254004 6.380950 7.966984 10.131328 3.498595 38 H 3.777765 1.925355 4.054116 9.700654 1.932045 39 H 5.262238 3.551822 4.948260 11.501529 2.706502 40 H 7.577890 6.046854 5.739948 15.048903 4.727424 41 H 7.568123 5.301546 5.829033 13.968109 4.711478 42 H 6.396402 3.225999 2.151504 12.873645 4.000536 43 H 3.357286 7.318631 8.674076 7.742368 5.824538 44 H 7.097031 2.102349 2.148838 11.886404 4.950527 45 H 4.104020 8.277738 9.912094 5.632104 7.118141 46 H 2.444921 5.768023 7.928466 5.652852 4.819323 47 H 5.841532 9.676531 11.460757 3.490060 8.904344 48 H 4.841159 7.659476 9.816171 3.492966 7.220759 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523221 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901994 3.869073 2.485099 0.000000 16 C 3.157560 3.097309 1.394914 3.824094 4.485286 17 C 3.565948 3.638282 1.396210 3.623923 4.912810 18 C 3.671426 4.438517 5.901754 4.274153 2.218382 19 C 4.436439 4.399977 2.450151 4.842501 5.822608 20 C 4.739935 4.802971 2.440806 4.679232 6.165202 21 C 4.893585 2.531437 3.603637 6.108199 5.427315 22 C 3.911266 4.569719 6.185960 4.754917 2.436670 23 C 5.068175 5.084809 2.796361 5.178938 6.523635 24 C 4.935945 5.559472 7.037320 5.324582 3.581297 25 C 5.633597 3.473874 4.211655 6.558325 6.141744 26 C 6.165648 6.695179 8.331528 6.599633 4.727130 27 C 5.214502 5.811789 7.050181 5.366713 4.117580 28 C 7.356297 7.822912 9.434297 7.673187 5.973911 29 C 6.576287 7.078859 8.319447 6.637621 5.502615 30 C 7.537835 7.995453 9.434206 7.694595 6.303147 31 C 8.912041 9.317589 10.733028 9.000045 7.713593 32 H 1.094573 2.816027 2.629861 2.151242 2.108007 33 H 2.798965 1.093128 3.462963 4.144958 2.576373 34 H 2.760917 1.090029 2.831261 4.230337 3.115541 35 H 2.163581 4.177924 3.541190 1.090941 2.740127 36 H 2.170765 4.235769 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718626 38 H 3.219036 2.407516 2.731216 3.776474 3.743807 39 H 3.754065 3.871601 2.129349 3.632914 4.938596 40 H 5.147721 5.083965 3.426217 5.620468 6.463350 41 H 5.623713 5.711580 3.426257 5.385125 7.023322 42 H 5.082382 2.871509 3.911000 6.383684 5.610270 43 H 4.945875 5.446540 7.187397 5.796316 3.496817 44 H 6.481442 4.456800 5.009813 7.273567 6.979415 45 H 6.352654 6.869981 8.599400 6.907771 4.857682 46 H 4.559824 5.213384 6.203716 4.604312 3.708124 47 H 8.296552 8.725027 10.418671 8.649083 6.871383 48 H 7.039584 7.512672 8.569157 6.966192 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636051 6.810996 0.000000 19 C 1.384513 2.782517 7.994670 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731616 4.287539 6.816645 4.489358 4.968095 22 C 6.652308 7.287896 1.372822 8.004556 8.553535 23 C 2.367711 2.385564 8.641803 1.386632 1.385719 24 C 7.909692 7.790312 1.469619 9.260207 9.158670 25 C 4.868453 4.321513 7.245398 5.534880 5.046599 26 C 9.121542 9.147838 2.509727 10.486508 10.512985 27 C 8.108516 7.569886 2.479904 9.409012 8.940808 28 C 10.316319 10.141111 3.778348 11.673629 11.519061 29 C 9.428804 8.737549 3.759335 10.712072 10.097869 30 C 10.459668 9.962892 4.270505 11.781735 11.336342 31 C 11.804709 11.180058 5.699207 13.112189 12.543597 32 H 2.737071 3.848255 4.306414 3.965330 4.814166 33 H 4.134941 4.488024 3.615755 5.466169 5.743747 34 H 2.891698 4.127454 4.771064 4.169374 5.121766 35 H 4.557341 3.838198 4.084241 5.576592 4.990193 36 H 3.362624 2.994982 5.340596 4.143303 3.838146 37 H 4.538617 4.624577 4.295105 5.499224 5.569500 38 H 4.017312 2.902303 4.920629 5.072544 4.221579 39 H 3.350989 1.084197 6.601646 3.866640 2.149058 40 H 2.152548 3.865870 8.646629 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399809 1.084098 42 H 3.659529 4.779500 7.089204 4.344942 5.339353 43 H 7.570612 8.327170 2.219003 8.912170 9.579549 44 H 5.755355 4.870736 7.951406 6.316560 5.500891 45 H 9.244936 9.539853 2.743337 10.612678 10.879380 46 H 7.344972 6.609512 2.665950 8.600268 7.968674 47 H 11.248123 11.171491 4.654609 12.614361 12.548298 48 H 9.768619 8.819947 4.627223 10.996846 10.146706 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034196 8.842612 0.000000 24 C 7.809802 2.537812 9.794829 0.000000 25 C 2.087964 7.656283 5.589212 7.938384 0.000000 26 C 8.860959 3.027164 11.096147 1.402481 9.063277 27 C 7.964303 3.773353 9.752138 1.402074 7.737850 28 C 9.897163 4.409801 12.199401 2.423938 9.886081 29 C 9.100227 4.955241 10.985603 2.424430 8.681867 30 C 10.010183 5.216335 12.154665 2.801101 9.716639 31 C 11.236196 6.621423 13.424534 4.229822 10.792576 32 H 4.930140 4.212458 4.835375 5.685514 6.023397 33 H 3.204908 3.814896 6.126654 4.638977 3.869540 34 H 2.645420 4.587721 5.111643 6.034201 4.133731 35 H 6.388386 4.860816 5.730774 4.884347 6.510181 36 H 6.128432 5.779456 4.318532 6.387739 6.558240 37 H 6.990516 4.636666 5.932660 5.352244 7.578213 38 H 3.678114 5.655547 5.122435 5.609584 3.143102 39 H 4.679320 7.269664 3.373134 7.411562 4.271883 40 H 4.997351 8.505799 2.161842 9.976031 6.280258 41 H 5.756642 9.426390 2.144062 9.831601 5.516535 42 H 1.081221 6.931541 5.128234 8.198171 3.147717 43 H 7.601009 1.080640 9.813833 2.947280 8.460975 44 H 3.133525 8.476906 6.176826 8.503727 1.081383 45 H 9.019499 2.730974 11.340577 2.164021 9.448700 46 H 7.351895 4.035940 8.845545 2.145650 7.018557 47 H 10.754768 5.070997 13.190497 3.407457 10.803966 48 H 9.422097 5.897060 11.138268 3.408126 8.776438 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788310 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136424 8.072412 7.514957 8.387775 33 H 5.721137 4.944269 6.821109 6.181837 7.024360 34 H 7.062260 6.492103 8.281293 7.799407 8.611968 35 H 6.220049 4.672069 7.159062 5.857712 7.008467 36 H 7.680662 6.352796 8.737940 7.591596 8.703919 37 H 6.509323 5.543251 7.605428 6.793132 7.733964 38 H 6.934312 5.261450 7.787769 6.337027 7.532076 39 H 8.798634 7.011795 9.683938 8.086962 9.371951 40 H 11.143499 10.233303 12.379588 11.563790 12.577507 41 H 11.211138 9.483315 12.144316 10.562412 11.853844 42 H 9.180961 8.514056 10.297813 9.706128 10.541682 43 H 2.920383 4.319173 4.255577 5.319341 5.297542 44 H 9.627769 8.153056 10.338850 8.975479 10.043445 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146964 3.872708 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341368 3.261744 0.000000 34 H 9.973408 2.603378 1.780094 0.000000 35 H 8.249905 3.058834 4.249796 4.735874 0.000000 36 H 9.982290 2.499364 4.712261 4.526215 1.776515 37 H 9.042468 2.476771 4.853562 4.871833 1.774489 38 H 8.699095 4.031753 2.587877 3.459651 3.476230 39 H 10.520377 4.305863 4.524067 4.585746 3.527381 40 H 13.934713 4.492640 6.144181 4.649095 6.449370 41 H 12.998069 5.792905 6.597532 6.122850 5.550066 42 H 11.814122 4.889316 3.590351 2.545345 6.820979 43 H 6.631977 5.145994 4.654043 5.368056 5.917957 44 H 11.022353 6.955345 4.763076 5.185874 7.106252 45 H 4.580462 6.837748 5.915670 7.074694 6.688172 46 H 4.597401 5.567246 4.465578 5.991602 3.809883 47 H 2.673270 8.950978 7.705396 9.117828 8.180208 48 H 2.674341 8.044095 6.679069 8.328952 6.072631 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977425 4.811924 0.000000 39 H 3.143799 4.689566 2.417419 0.000000 40 H 4.950456 6.148081 6.050197 4.949954 0.000000 41 H 4.505076 6.273574 4.772280 2.500856 4.298288 42 H 6.392273 7.163620 4.507815 5.346314 4.632093 43 H 6.816171 5.599050 6.648968 8.330251 9.345333 44 H 7.241570 8.324756 3.667312 4.655981 7.096511 45 H 7.994217 6.725757 7.455387 9.302776 11.180640 46 H 5.517929 4.926082 4.358896 5.995216 9.476998 47 H 9.725460 8.521591 8.815287 10.740890 13.282386 48 H 7.835123 7.203231 6.430001 8.063336 11.906459 41 42 43 44 45 41 H 0.000000 42 H 6.217313 0.000000 43 H 10.471572 7.594981 0.000000 44 H 5.780922 4.164694 9.283698 0.000000 45 H 11.649239 9.216763 2.258555 10.095799 0.000000 46 H 8.464615 7.965612 4.788850 7.408777 4.295500 47 H 13.195282 11.108154 4.705746 11.263776 2.454262 48 H 10.506721 10.117426 6.341170 8.951088 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758251 0.0625999 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7314247471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3566. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2415 907. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3566. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2417 768. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000443 -0.000002166 -0.000001591 2 9 0.000000377 -0.000001710 -0.000000470 3 9 -0.000000114 0.000000998 0.000000293 4 8 -0.000000163 0.000001099 0.000000451 5 7 0.000000103 -0.000000768 0.000002137 6 7 0.000000230 0.000000038 -0.000001170 7 7 -0.000000114 0.000000143 0.000002676 8 7 -0.000000005 -0.000000699 0.000004039 9 7 -0.000000161 0.000001920 -0.000000524 10 6 0.000000073 0.000000140 -0.000000016 11 6 0.000000064 -0.000000273 -0.000001079 12 6 0.000000138 -0.000000891 0.000001109 13 6 -0.000000120 0.000000260 0.000000223 14 6 -0.000000034 0.000000702 -0.000002110 15 6 0.000000169 -0.000001034 -0.000001188 16 6 0.000000031 -0.000000697 0.000000069 17 6 -0.000000325 0.000001424 0.000000376 18 6 0.000000110 -0.000000867 -0.000001242 19 6 0.000000294 -0.000000380 0.000000117 20 6 -0.000000314 0.000001689 0.000000484 21 6 0.000000010 -0.000001320 0.000003020 22 6 0.000000536 -0.000002157 -0.000001539 23 6 -0.000000329 0.000000756 0.000000004 24 6 0.000000090 -0.000000261 -0.000001087 25 6 -0.000000283 0.000000091 0.000004156 26 6 0.000000223 -0.000001007 -0.000001246 27 6 -0.000000152 0.000000938 -0.000000728 28 6 0.000000225 -0.000000388 -0.000001103 29 6 -0.000000290 0.000001492 -0.000000572 30 6 -0.000000055 0.000000832 -0.000000782 31 6 -0.000000447 0.000001317 -0.000000550 32 1 0.000000189 -0.000000945 -0.000001502 33 1 0.000000157 -0.000001115 0.000001090 34 1 0.000000285 -0.000001892 0.000000727 35 1 -0.000000184 0.000001539 -0.000001797 36 1 -0.000000118 0.000001165 -0.000002047 37 1 0.000000019 0.000000537 -0.000002974 38 1 -0.000000273 0.000001131 0.000001376 39 1 -0.000000411 0.000002138 0.000000636 40 1 0.000000163 -0.000001129 -0.000000257 41 1 -0.000000519 0.000002585 0.000000664 42 1 0.000000256 -0.000002283 0.000002743 43 1 0.000000574 -0.000002806 -0.000001666 44 1 -0.000000329 0.000000810 0.000004611 45 1 0.000000408 -0.000001881 -0.000001669 46 1 -0.000000225 0.000001402 -0.000000494 47 1 0.000000220 -0.000000891 -0.000001362 48 1 -0.000000422 0.000002417 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004611 RMS 0.000001255 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 0.000000052 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= 4.00D-11 DEPred=-1.65D-11 R=-2.42D+00 Trust test=-2.42D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-5.09855332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38652 0.61348 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 -0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 0.00000 -0.00000 2.55552 R15 2.19669 0.00000 0.00000 -0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 -0.00000 0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R23 2.05986 -0.00000 -0.00000 0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 0.00000 -0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 0.00000 2.77718 R34 2.62035 0.00000 0.00000 -0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 -0.00000 0.00000 -0.00000 2.04211 R40 2.65031 0.00000 -0.00000 0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 0.00000 0.00000 2.04891 R47 2.64965 0.00000 0.00000 -0.00000 0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.547541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709264 2.571364 2 9 0 -3.564335 -1.101389 1.742718 3 9 0 -7.000653 -1.092418 -1.427750 4 8 0 -0.861640 0.273340 -1.259782 5 7 0 -2.120103 2.033934 0.719875 6 7 0 1.546556 -1.026232 0.237132 7 7 0 -1.816561 2.732720 -0.393778 8 7 0 -3.499030 3.732979 0.722377 9 7 0 8.638078 0.955677 -1.671406 10 6 0 -1.551099 -0.214861 -0.139023 11 6 0 -0.886722 -1.567963 0.262909 12 6 0 -1.421558 0.801590 1.018300 13 6 0 -3.028170 -0.455071 -0.473508 14 6 0 -0.802800 -2.519045 -0.932068 15 6 0 0.476095 -1.389254 0.874509 16 6 0 -3.962145 -0.883090 0.470036 17 6 0 -3.505824 -0.255411 -1.770191 18 6 0 2.646860 -0.972229 1.061826 19 6 0 -5.298108 -1.104230 0.181635 20 6 0 -4.838131 -0.464445 -2.111032 21 6 0 -3.125350 2.640816 1.368310 22 6 0 2.399013 -1.310559 2.369016 23 6 0 -5.713730 -0.885734 -1.123075 24 6 0 3.941208 -0.567678 0.495450 25 6 0 -2.673268 3.739748 -0.348537 26 6 0 5.121316 -0.598880 1.252634 27 6 0 4.005418 -0.137043 -0.837307 28 6 0 6.329456 -0.207859 0.701077 29 6 0 5.208902 0.255617 -1.400071 30 6 0 6.380267 0.223325 -0.632145 31 6 0 7.625036 0.627041 -1.205564 32 1 0 -1.531939 -2.012258 1.027362 33 1 0 -0.362461 1.029546 1.164180 34 1 0 -1.834809 0.404880 1.945666 35 1 0 -0.143711 -2.105444 -1.696717 36 1 0 -1.792607 -2.678739 -1.367358 37 1 0 -0.405882 -3.486453 -0.613715 38 1 0 -1.052407 1.228936 -1.322050 39 1 0 -2.797165 0.066047 -2.525142 40 1 0 -5.986651 -1.434915 0.949961 41 1 0 -5.197080 -0.306502 -3.121715 42 1 0 -3.540236 2.262345 2.292253 43 1 0 3.081812 -1.342829 3.205991 44 1 0 -2.693204 4.502184 -1.115142 45 1 0 5.103088 -0.937952 2.283162 46 1 0 3.093023 -0.114473 -1.422622 47 1 0 7.237082 -0.236602 1.294432 48 1 0 5.248646 0.588914 -2.431702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603968 4.267252 6.291342 0.000000 5 N 5.065623 3.600315 6.181112 2.932995 0.000000 6 N 2.560129 5.328568 8.708100 3.119143 4.800213 7 N 5.924169 4.724376 6.524998 2.776759 1.349319 8 N 7.146088 4.941303 6.337892 4.780573 2.188195 9 N 9.347200 12.836924 15.774155 9.533082 11.073360 10 C 3.855031 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094694 6.361181 2.389480 3.834542 12 C 3.663274 2.955944 6.379399 2.404623 1.447652 13 C 5.009700 2.369991 4.134902 2.417160 2.905839 14 C 3.915615 4.097597 6.379213 2.812166 5.019345 15 C 1.747908 4.142671 7.828810 3.018104 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458984 17 C 6.249028 3.613811 3.609941 2.744413 3.655373 18 C 2.535926 6.249739 9.964284 4.387582 5.646050 19 C 6.528529 2.333015 2.342845 4.863911 4.498610 20 C 7.393881 4.108485 2.353237 4.132969 4.652270 21 C 5.946982 3.786422 6.064072 4.199547 1.341379 22 C 1.711330 5.999793 10.139860 5.129208 5.858986 23 C 7.487971 3.588757 1.338551 4.990482 4.983481 24 C 3.976784 7.627168 11.121978 5.182230 6.599867 25 C 7.065171 5.348267 6.575774 4.016011 2.087414 26 C 4.701655 8.713967 12.424580 6.547424 7.723580 27 C 4.970654 8.055287 11.063226 4.902567 6.682811 28 C 6.075740 9.988518 13.527977 7.469162 8.741912 29 C 6.288125 9.417445 12.283778 6.072189 7.833957 30 C 6.762371 10.309701 13.468971 7.269226 8.795598 31 C 8.187135 11.699651 14.728092 8.494217 10.032666 32 H 2.769453 2.339241 6.064695 3.302164 4.100263 33 H 3.272984 3.889419 7.435484 2.587782 2.072560 34 H 3.395214 2.302453 6.348841 3.352500 2.058586 35 H 4.378020 4.953635 6.936586 2.522885 5.184640 36 H 4.785775 3.911473 5.444613 3.097264 5.164599 37 H 3.825251 4.606205 7.062936 3.842026 5.932258 38 H 5.199039 4.597064 6.386039 0.976439 2.440789 39 H 6.456631 4.490666 4.496179 2.321715 3.855013 40 H 6.931662 2.570471 2.607492 5.836680 5.199620 41 H 8.349398 5.192342 2.596162 4.753846 5.450068 42 H 5.850900 3.408413 6.088296 4.873189 2.131038 43 H 2.446998 6.809606 11.099116 6.173002 6.681559 44 H 8.000517 6.350296 7.067632 4.610712 3.128576 45 H 4.433103 8.685793 12.660778 7.042561 7.965580 46 H 4.898829 7.437324 10.140942 3.976968 6.031801 47 H 6.776344 10.845248 14.520875 8.507253 9.645846 48 H 7.111680 9.897046 12.404843 6.229653 8.143646 6 7 8 9 10 6 N 0.000000 7 N 5.083142 0.000000 8 N 6.952948 2.253224 0.000000 9 N 7.606586 10.681278 12.678840 0.000000 10 C 3.224171 2.970456 4.485742 10.370037 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572234 2.424718 3.605066 10.414150 1.545752 13 C 4.664692 3.411212 4.380823 11.812134 1.533402 14 C 3.019105 5.375734 7.006757 10.087144 2.549144 15 C 1.297660 4.884209 6.485524 8.865571 2.552638 16 C 5.515480 4.292294 4.646099 12.912492 2.575000 17 C 5.490907 3.698250 4.703211 12.204542 2.546233 18 C 1.376119 5.980599 7.747655 6.861637 4.431535 19 C 6.845333 5.212912 5.189188 14.208949 3.864437 20 C 6.825959 4.722364 5.238299 13.557958 3.841314 21 C 6.045950 2.196891 1.322757 12.266124 3.592383 22 C 2.313537 6.461595 7.933196 7.770892 4.805642 23 C 7.387940 5.367775 5.444548 14.479843 4.329657 24 C 2.451807 6.695914 8.596760 5.392259 5.540079 25 C 6.392534 1.322913 1.352326 11.723804 4.116078 26 C 3.740692 7.870474 9.662118 4.830555 6.826807 27 C 2.826850 6.505975 8.586409 4.832317 5.600762 28 C 4.874537 8.729451 10.589135 3.508878 7.925210 29 C 4.211454 7.517034 9.613787 3.510406 6.892692 30 C 5.067721 8.575656 10.571324 2.591161 7.958752 31 C 6.462399 9.707556 11.709340 1.162439 9.276193 32 H 3.327738 4.961398 6.080313 10.932576 2.142769 33 H 2.954655 2.728084 4.164349 9.436933 2.158644 34 H 4.049790 3.300329 3.916926 11.093599 2.193285 35 H 2.785942 5.282415 7.155232 9.300049 2.825146 36 H 4.056499 5.498393 6.956220 11.049915 2.763662 37 H 3.254019 6.380949 7.966988 10.131359 3.498595 38 H 3.777756 1.925354 4.054118 9.700630 1.932045 39 H 5.262237 3.551823 4.948271 11.501525 2.706502 40 H 7.577886 6.046856 5.739963 15.048893 4.727424 41 H 7.568123 5.301549 5.829050 13.968109 4.711478 42 H 6.396383 3.225999 2.151504 12.873589 4.000540 43 H 3.357286 7.318641 8.674079 7.742365 5.824543 44 H 7.097013 2.102349 2.148838 11.886341 4.950528 45 H 4.104017 8.277765 9.912118 5.632104 7.118149 46 H 2.444923 5.767933 7.928371 5.652853 4.819291 47 H 5.841531 9.676538 11.460755 3.490059 8.904346 48 H 4.841161 7.659386 9.816067 3.492967 7.220731 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824095 4.485284 17 C 3.565948 3.638282 1.396210 3.623925 4.912811 18 C 3.671426 4.438507 5.901751 4.274156 2.218382 19 C 4.436438 4.399977 2.450150 4.842503 5.822605 20 C 4.739935 4.802972 2.440806 4.679235 6.165203 21 C 4.893587 2.531437 3.603645 6.108204 5.427312 22 C 3.911266 4.569723 6.185962 4.754913 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935946 5.559453 7.037315 5.324590 3.581297 25 C 5.633597 3.473874 4.211661 6.558327 6.141742 26 C 6.165647 6.695179 8.331529 6.599629 4.727129 27 C 5.214503 5.811744 7.050167 5.366738 4.117581 28 C 7.356296 7.822904 9.434295 7.673188 5.973911 29 C 6.576289 7.078813 8.319432 6.637645 5.502615 30 C 7.537835 7.995425 9.434197 7.694608 6.303147 31 C 8.912041 9.317558 10.733018 9.000059 7.713592 32 H 1.094573 2.816026 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576369 34 H 2.760914 1.090029 2.831259 4.230335 3.115537 35 H 2.163581 4.177924 3.541196 1.090941 2.740125 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743809 39 H 3.754065 3.871601 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620470 6.463347 41 H 5.623713 5.711581 3.426257 5.385127 7.023323 42 H 5.082385 2.871508 3.911010 6.383690 5.610266 43 H 4.945876 5.446546 7.187400 5.796312 3.496817 44 H 6.481442 4.456799 5.009818 7.273569 6.979413 45 H 6.352650 6.869999 8.599405 6.907755 4.857679 46 H 4.559827 5.213320 6.203695 4.604351 3.708125 47 H 8.296551 8.725029 10.418673 8.649078 6.871382 48 H 7.039587 7.512613 8.569137 6.966226 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810996 0.000000 19 C 1.384513 2.782517 7.994665 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731626 4.287550 6.816629 4.489370 4.968108 22 C 6.652307 7.287900 1.372822 8.004554 8.553538 23 C 2.367712 2.385564 8.641801 1.386632 1.385719 24 C 7.909685 7.790310 1.469619 9.260202 9.158669 25 C 4.868459 4.321521 7.245385 5.534889 5.046610 26 C 9.121540 9.147840 2.509727 10.486506 10.512988 27 C 8.108501 7.569878 2.479904 9.409001 8.940802 28 C 10.316315 10.141112 3.778348 11.673626 11.519062 29 C 9.428788 8.737539 3.759335 10.712060 10.097863 30 C 10.459657 9.962888 4.270505 11.781726 11.336339 31 C 11.804697 11.180052 5.699207 13.112180 12.543594 32 H 2.737067 3.848252 4.306414 3.965325 4.814162 33 H 4.134940 4.488026 3.615742 5.466169 5.743748 34 H 2.891696 4.127453 4.771054 4.169371 5.121764 35 H 4.557346 3.838206 4.084241 5.576597 4.990202 36 H 3.362628 2.994981 5.340597 4.143307 3.838146 37 H 4.538614 4.624577 4.295113 5.499222 5.569499 38 H 4.017312 2.902304 4.920627 5.072545 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646624 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659541 4.779511 7.089187 4.344957 5.339367 43 H 7.570610 8.327174 2.219003 8.912167 9.579552 44 H 5.755360 4.870744 7.951394 6.316568 5.500902 45 H 9.244938 9.539859 2.743337 10.612678 10.879384 46 H 7.344952 6.609497 2.665950 8.600252 7.968664 47 H 11.248122 11.171495 4.654609 12.614360 12.548302 48 H 9.768600 8.819933 4.627223 10.996830 10.146697 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034210 8.842611 0.000000 24 C 7.809774 2.537811 9.794826 0.000000 25 C 2.087964 7.656287 5.589222 7.938358 0.000000 26 C 8.860954 3.027165 11.096147 1.402481 9.063276 27 C 7.964239 3.773352 9.752130 1.402074 7.737781 28 C 9.897146 4.409801 12.199400 2.423938 9.886067 29 C 9.100157 4.955239 10.985595 2.424430 8.681791 30 C 10.010137 5.216334 12.154661 2.801100 9.716592 31 C 11.236143 6.621422 13.424528 4.229821 10.792521 32 H 4.930142 4.212457 4.835371 5.685515 6.023397 33 H 3.204905 3.814900 6.126655 4.638954 3.869540 34 H 2.645420 4.587724 5.111641 6.034184 4.133730 35 H 6.388391 4.860810 5.730782 4.884351 6.510185 36 H 6.128438 5.779454 4.318535 6.387744 6.558242 37 H 6.990519 4.636662 5.932658 5.352260 7.578215 38 H 3.678116 5.655555 5.122436 5.609574 3.143103 39 H 4.679328 7.269669 3.373134 7.411562 4.271890 40 H 4.997364 8.505795 2.161842 9.976025 6.280266 41 H 5.756655 9.426393 2.144062 9.831602 5.516547 42 H 1.081221 6.931538 5.128250 8.198142 3.147717 43 H 7.601011 1.080640 9.813833 2.947279 8.460982 44 H 3.133524 8.476911 6.176836 8.503701 1.081383 45 H 9.019520 2.730975 11.340579 2.164020 9.448727 46 H 7.351808 4.035937 8.845534 2.145650 7.018461 47 H 10.754766 5.070998 13.190498 3.407457 10.803969 48 H 9.422006 5.897058 11.138257 3.408125 8.776335 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136428 8.072412 7.514960 8.387776 33 H 5.721137 4.944214 6.821099 6.181783 7.024326 34 H 7.062259 6.492062 8.281284 7.799365 8.611942 35 H 6.220041 4.672094 7.159059 5.857736 7.008478 36 H 7.680658 6.352816 8.737939 7.591617 8.703929 37 H 6.509320 5.543294 7.605434 6.793176 7.733990 38 H 6.934318 5.261413 7.787767 6.336989 7.532056 39 H 8.798639 7.011788 9.683941 8.086954 9.371949 40 H 11.143495 10.233291 12.379583 11.563777 12.577498 41 H 11.211142 9.483312 12.144319 10.562409 11.853844 42 H 9.180953 8.513995 10.297794 9.706061 10.541635 43 H 2.920384 4.319170 4.255578 5.319337 5.297540 44 H 9.627769 8.152985 10.338837 8.975400 10.043396 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341331 3.261743 0.000000 34 H 9.973378 2.603376 1.780094 0.000000 35 H 8.249917 3.058834 4.249793 4.735872 0.000000 36 H 9.982302 2.499366 4.712258 4.526214 1.776515 37 H 9.042497 2.476770 4.853559 4.871830 1.774490 38 H 8.699072 4.031752 2.587880 3.459652 3.476232 39 H 10.520374 4.305860 4.524069 4.585745 3.527389 40 H 13.934703 4.492636 6.144181 4.649093 6.449376 41 H 12.998068 5.792901 6.597534 6.122849 5.550076 42 H 11.814069 4.889319 3.590347 2.545345 6.820985 43 H 6.631975 5.145994 4.654050 5.368060 5.917950 44 H 11.022295 6.955344 4.763075 5.185874 7.106257 45 H 4.580463 6.837744 5.915691 7.074710 6.688152 46 H 4.597401 5.567251 4.465500 5.991546 3.809927 47 H 2.673269 8.950977 7.705398 9.117829 8.180198 48 H 2.674341 8.044100 6.679000 8.328899 6.072667 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977421 4.811926 0.000000 39 H 3.143795 4.689567 2.417420 0.000000 40 H 4.950461 6.148078 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772282 2.500857 4.298288 42 H 6.392282 7.163624 4.507817 5.346323 4.632108 43 H 6.816168 5.599044 6.648978 8.330257 9.345329 44 H 7.241571 8.324758 3.667312 4.655988 7.096519 45 H 7.994201 6.725734 7.455407 9.302784 11.180640 46 H 5.517962 4.926146 4.358836 5.995202 9.476982 47 H 9.725454 8.521587 8.815294 10.740896 13.282384 48 H 7.835154 7.203289 6.429947 8.063323 11.906444 41 42 43 44 45 41 H 0.000000 42 H 6.217327 0.000000 43 H 10.471576 7.594980 0.000000 44 H 5.780934 4.164694 9.283705 0.000000 45 H 11.649244 9.216780 2.258560 10.095828 0.000000 46 H 8.464609 7.965531 4.788846 7.408677 4.295500 47 H 13.195288 11.108148 4.705748 11.263779 2.454263 48 H 10.506715 10.117339 6.341166 8.950977 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758244 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7318240227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3139. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 342 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3139. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1449 726. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000512 -0.000002315 -0.000001572 2 9 0.000000348 -0.000001757 -0.000000260 3 9 -0.000000189 0.000000983 0.000000242 4 8 -0.000000221 0.000001079 0.000000482 5 7 -0.000000036 -0.000000713 0.000002339 6 7 0.000000047 -0.000000200 -0.000001114 7 7 -0.000000148 0.000000259 0.000002838 8 7 -0.000000056 -0.000000896 0.000004116 9 7 -0.000000354 0.000001840 -0.000000468 10 6 -0.000000051 0.000000024 0.000000163 11 6 0.000000111 -0.000000305 -0.000001227 12 6 0.000000147 -0.000001028 0.000001030 13 6 -0.000000040 0.000000287 0.000000182 14 6 -0.000000055 0.000000812 -0.000002061 15 6 0.000000220 -0.000000763 -0.000001272 16 6 0.000000103 -0.000000582 -0.000000183 17 6 -0.000000267 0.000001437 0.000000454 18 6 0.000000235 -0.000000847 -0.000001232 19 6 0.000000042 -0.000000407 -0.000000077 20 6 -0.000000334 0.000001691 0.000000460 21 6 0.000000114 -0.000001377 0.000002966 22 6 0.000000419 -0.000002075 -0.000001489 23 6 -0.000000132 0.000000752 0.000000281 24 6 0.000000122 -0.000000307 -0.000001071 25 6 -0.000000185 0.000000202 0.000003861 26 6 0.000000224 -0.000000928 -0.000001311 27 6 -0.000000140 0.000000900 -0.000000708 28 6 0.000000103 -0.000000387 -0.000001151 29 6 -0.000000234 0.000001465 -0.000000557 30 6 -0.000000127 0.000000818 -0.000000765 31 6 -0.000000157 0.000001420 -0.000000639 32 1 0.000000261 -0.000001021 -0.000001486 33 1 0.000000151 -0.000001084 0.000001070 34 1 0.000000309 -0.000001843 0.000000749 35 1 -0.000000197 0.000001506 -0.000001799 36 1 -0.000000109 0.000001142 -0.000002049 37 1 0.000000048 0.000000520 -0.000003016 38 1 -0.000000271 0.000001154 0.000001357 39 1 -0.000000425 0.000002156 0.000000595 40 1 0.000000229 -0.000001127 -0.000000231 41 1 -0.000000503 0.000002595 0.000000656 42 1 0.000000302 -0.000002228 0.000002678 43 1 0.000000588 -0.000002793 -0.000001644 44 1 -0.000000379 0.000000895 0.000004594 45 1 0.000000415 -0.000001865 -0.000001607 46 1 -0.000000238 0.000001396 -0.000000542 47 1 0.000000226 -0.000000883 -0.000001323 48 1 -0.000000427 0.000002399 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004594 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000015 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 2.41D-11 DEPred=-2.55D-11 R=-9.46D-01 Trust test=-9.46D-01 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-4.41360023D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28529090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 -0.00000 0.00000 -0.00000 -0.00000 3.23394 R3 2.55332 0.00000 0.00000 0.00000 0.00000 2.55332 R4 2.52949 -0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 0.00000 0.00000 0.00000 0.00000 2.73567 R9 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 -0.00000 0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R12 2.49994 0.00000 0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 R15 2.19669 -0.00000 0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 0.00000 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-3.13667 D102 0.01224 -0.00000 0.00000 -0.00000 -0.00000 0.01224 D103 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D104 -3.12993 -0.00000 0.00000 -0.00000 -0.00000 -3.12993 D105 3.13753 0.00000 0.00000 0.00000 0.00000 3.13753 D106 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D107 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 D108 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 0.00000 0.00000 -0.00224 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 -0.00000 0.00000 0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D115 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 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=-4.256812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709244 2.571365 2 9 0 -3.564337 -1.101401 1.742712 3 9 0 -7.000647 -1.092422 -1.427766 4 8 0 -0.861640 0.273358 -1.259772 5 7 0 -2.120117 2.033934 0.719892 6 7 0 1.546561 -1.026229 0.237130 7 7 0 -1.816576 2.732730 -0.393755 8 7 0 -3.499060 3.732966 0.722396 9 7 0 8.638092 0.955635 -1.671420 10 6 0 -1.551100 -0.214853 -0.139018 11 6 0 -0.886718 -1.567956 0.262906 12 6 0 -1.421566 0.801591 1.018311 13 6 0 -3.028169 -0.455067 -0.473509 14 6 0 -0.802793 -2.519030 -0.932077 15 6 0 0.476098 -1.389245 0.874507 16 6 0 -3.962145 -0.883095 0.470030 17 6 0 -3.505821 -0.255399 -1.770191 18 6 0 2.646863 -0.972221 1.061825 19 6 0 -5.298106 -1.104238 0.181624 20 6 0 -4.838126 -0.464437 -2.111038 21 6 0 -3.125374 2.640802 1.368325 22 6 0 2.399014 -1.310541 2.369017 23 6 0 -5.713726 -0.885736 -1.123085 24 6 0 3.941214 -0.567678 0.495447 25 6 0 -2.673292 3.739749 -0.348513 26 6 0 5.121315 -0.598845 1.252642 27 6 0 4.005432 -0.137088 -0.837324 28 6 0 6.329457 -0.207835 0.701083 29 6 0 5.208918 0.255562 -1.400091 30 6 0 6.380277 0.223303 -0.632154 31 6 0 7.625048 0.627008 -1.205576 32 1 0 -1.531933 -2.012257 1.027357 33 1 0 -0.362471 1.029552 1.164194 34 1 0 -1.834817 0.404874 1.945675 35 1 0 -0.143708 -2.105420 -1.696724 36 1 0 -1.792600 -2.678728 -1.367365 37 1 0 -0.405868 -3.486437 -0.613730 38 1 0 -1.052411 1.228954 -1.322035 39 1 0 -2.797160 0.066066 -2.525138 40 1 0 -5.986650 -1.434931 0.949946 41 1 0 -5.197072 -0.306488 -3.121720 42 1 0 -3.540262 2.262322 2.292263 43 1 0 3.081812 -1.342809 3.205993 44 1 0 -2.693230 4.502190 -1.115113 45 1 0 5.103081 -0.937880 2.283184 46 1 0 3.093042 -0.114544 -1.422648 47 1 0 7.237077 -0.236550 1.294447 48 1 0 5.248669 0.588823 -2.431733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603959 4.267252 6.291342 0.000000 5 N 5.065610 3.600313 6.181109 2.932995 0.000000 6 N 2.560129 5.328575 8.708101 3.119146 4.800228 7 N 5.924155 4.724375 6.524996 2.776760 1.349319 8 N 7.146076 4.941296 6.337877 4.780570 2.188195 9 N 9.347201 12.836938 15.774158 9.533093 11.073399 10 C 3.855024 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094696 6.361182 2.389480 3.834543 12 C 3.663261 2.955944 6.379399 2.404622 1.447652 13 C 5.009696 2.369991 4.134902 2.417159 2.905837 14 C 3.915622 4.097596 6.379210 2.812166 5.019345 15 C 1.747908 4.142674 7.828811 3.018102 4.299115 16 C 5.222580 1.351158 3.588586 3.733996 3.458981 17 C 6.249025 3.613811 3.609941 2.744413 3.655371 18 C 2.535927 6.249745 9.964285 4.387582 5.646060 19 C 6.528530 2.333015 2.342845 4.863910 4.498608 20 C 7.393880 4.108485 2.353237 4.132969 4.652267 21 C 5.946970 3.786415 6.064061 4.199545 1.341379 22 C 1.711330 5.999796 10.139860 5.129202 5.858982 23 C 7.487970 3.588757 1.338551 4.990482 4.983478 24 C 3.976784 7.627177 11.121980 5.182233 6.599886 25 C 7.065158 5.348263 6.575765 4.016011 2.087414 26 C 4.701655 8.713970 12.424579 6.547420 7.723580 27 C 4.970655 8.055303 11.063231 4.902584 6.682860 28 C 6.075740 9.988524 13.527977 7.469162 8.741921 29 C 6.288126 9.417461 12.283783 6.072206 7.834009 30 C 6.762372 10.309713 13.468974 7.269235 8.795630 31 C 8.187136 11.699664 14.728095 8.494227 10.032702 32 H 2.769454 2.339244 6.064698 3.302164 4.100263 33 H 3.272971 3.889421 7.435484 2.587781 2.072560 34 H 3.395203 2.302455 6.348843 3.352500 2.058586 35 H 4.378027 4.953633 6.936579 2.522883 5.184639 36 H 4.785780 3.911469 5.444609 3.097269 5.164599 37 H 3.825263 4.606207 7.062937 3.842025 5.932259 38 H 5.199028 4.597064 6.386038 0.976439 2.440790 39 H 6.456626 4.490666 4.496179 2.321715 3.855011 40 H 6.931663 2.570470 2.607493 5.836679 5.199617 41 H 8.349396 5.192342 2.596162 4.753845 5.450065 42 H 5.850890 3.408404 6.088284 4.873186 2.131038 43 H 2.446997 6.809608 11.099117 6.172995 6.681554 44 H 8.000504 6.350293 7.067622 4.610712 3.128576 45 H 4.433104 8.685792 12.660777 7.042551 7.965560 46 H 4.898830 7.437345 10.140949 3.976998 6.031871 47 H 6.776344 10.845251 14.520874 8.507248 9.645844 48 H 7.111681 9.897066 12.404849 6.229678 8.143715 6 7 8 9 10 6 N 0.000000 7 N 5.083156 0.000000 8 N 6.952964 2.253224 0.000000 9 N 7.606586 10.681318 12.678894 0.000000 10 C 3.224177 2.970457 4.485739 10.370049 0.000000 11 C 2.492986 4.448790 5.927497 10.041520 1.560074 12 C 3.572247 2.424718 3.605066 10.414178 1.545752 13 C 4.664696 3.411212 4.380816 11.812143 1.533402 14 C 3.019099 5.375735 7.006753 10.087131 2.549144 15 C 1.297660 4.884210 6.485526 8.865571 2.552637 16 C 5.515484 4.292293 4.646090 12.912501 2.575000 17 C 5.490908 3.698248 4.703201 12.204547 2.546233 18 C 1.376119 5.980607 7.747668 6.861638 4.431537 19 C 6.845337 5.212911 5.189176 14.208957 3.864437 20 C 6.825960 4.722362 5.238286 13.557961 3.841314 21 C 6.045966 2.196891 1.322757 12.266172 3.592380 22 C 2.313537 6.461590 7.933196 7.770893 4.805639 23 C 7.387941 5.367773 5.444534 14.479847 4.329656 24 C 2.451807 6.695932 8.596785 5.392259 5.540085 25 C 6.392549 1.322913 1.352326 11.723855 4.116076 26 C 3.740694 7.870472 9.662122 4.830556 6.826806 27 C 2.826849 6.506027 8.586469 4.832317 5.600779 28 C 4.874537 8.729458 10.589150 3.508879 7.925212 29 C 4.211454 7.517090 9.613853 3.510406 6.892709 30 C 5.067721 8.575689 10.571368 2.591161 7.958762 31 C 6.462399 9.707594 11.709390 1.162439 9.276204 32 H 3.327737 4.961399 6.080311 10.932574 2.142769 33 H 2.954673 2.728083 4.164350 9.436965 2.158644 34 H 4.049802 3.300329 3.916926 11.093625 2.193286 35 H 2.785938 5.282415 7.155227 9.300038 2.825145 36 H 4.056495 5.498396 6.956214 11.049903 2.763663 37 H 3.254007 6.380950 7.966985 10.131333 3.498595 38 H 3.777764 1.925355 4.054117 9.700650 1.932045 39 H 5.262238 3.551822 4.948262 11.501528 2.706502 40 H 7.577889 6.046854 5.739951 15.048901 4.727424 41 H 7.568123 5.301547 5.829037 13.968109 4.711478 42 H 6.396398 3.225999 2.151504 12.873636 4.000536 43 H 3.357286 7.318634 8.674077 7.742367 5.824539 44 H 7.097028 2.102349 2.148838 11.886395 4.950527 45 H 4.104019 8.277742 9.912097 5.632104 7.118142 46 H 2.444921 5.768010 7.928452 5.652852 4.819318 47 H 5.841532 9.676533 11.460756 3.490060 8.904345 48 H 4.841160 7.659462 9.816156 3.492966 7.220754 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069614 0.000000 15 C 1.504414 2.901994 3.869072 2.485099 0.000000 16 C 3.157560 3.097309 1.394913 3.824094 4.485285 17 C 3.565948 3.638282 1.396210 3.623923 4.912811 18 C 3.671426 4.438515 5.901753 4.274153 2.218382 19 C 4.436438 4.399977 2.450151 4.842501 5.822607 20 C 4.739935 4.802972 2.440806 4.679232 6.165202 21 C 4.893585 2.531437 3.603638 6.108200 5.427314 22 C 3.911266 4.569720 6.185960 4.754916 2.436670 23 C 5.068175 5.084809 2.796361 5.178938 6.523634 24 C 4.935945 5.559468 7.037319 5.324584 3.581297 25 C 5.633597 3.473874 4.211656 6.558325 6.141743 26 C 6.165648 6.695179 8.331528 6.599633 4.727130 27 C 5.214502 5.811782 7.050179 5.366717 4.117580 28 C 7.356297 7.822910 9.434296 7.673188 5.973911 29 C 6.576288 7.078851 8.319444 6.637625 5.502615 30 C 7.537835 7.995449 9.434204 7.694597 6.303147 31 C 8.912041 9.317584 10.733026 9.000047 7.713592 32 H 1.094573 2.816027 2.629860 2.151242 2.108007 33 H 2.798965 1.093128 3.462963 4.144957 2.576373 34 H 2.760916 1.090029 2.831261 4.230336 3.115540 35 H 2.163581 4.177924 3.541191 1.090941 2.740127 36 H 2.170765 4.235769 2.696345 1.093023 3.440312 37 H 2.163395 4.699190 4.010652 1.093055 2.718626 38 H 3.219036 2.407516 2.731216 3.776474 3.743808 39 H 3.754065 3.871601 2.129349 3.632914 4.938596 40 H 5.147720 5.083965 3.426217 5.620467 6.463349 41 H 5.623713 5.711580 3.426257 5.385125 7.023322 42 H 5.082382 2.871508 3.911002 6.383685 5.610269 43 H 4.945875 5.446541 7.187398 5.796315 3.496817 44 H 6.481442 4.456799 5.009814 7.273568 6.979415 45 H 6.352654 6.869983 8.599400 6.907769 4.857682 46 H 4.559824 5.213374 6.203713 4.604318 3.708124 47 H 8.296552 8.725027 10.418671 8.649083 6.871383 48 H 7.039584 7.512663 8.569153 6.966197 6.133629 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636049 6.810996 0.000000 19 C 1.384513 2.782517 7.994669 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731618 4.287541 6.816642 4.489360 4.968098 22 C 6.652308 7.287897 1.372822 8.004556 8.553536 23 C 2.367711 2.385564 8.641803 1.386632 1.385719 24 C 7.909691 7.790312 1.469619 9.260206 9.158669 25 C 4.868454 4.321515 7.245396 5.534882 5.046601 26 C 9.121541 9.147838 2.509727 10.486507 10.512986 27 C 8.108513 7.569885 2.479904 9.409010 8.940807 28 C 10.316318 10.141111 3.778348 11.673628 11.519061 29 C 9.428801 8.737547 3.759335 10.712070 10.097868 30 C 10.459666 9.962891 4.270505 11.781733 11.336342 31 C 11.804707 11.180057 5.699207 13.112187 12.543597 32 H 2.737070 3.848254 4.306414 3.965328 4.814165 33 H 4.134940 4.488025 3.615753 5.466169 5.743747 34 H 2.891698 4.127454 4.771062 4.169373 5.121766 35 H 4.557341 3.838199 4.084241 5.576592 4.990194 36 H 3.362624 2.994981 5.340596 4.143303 3.838145 37 H 4.538615 4.624577 4.295106 5.499223 5.569499 38 H 4.017312 2.902304 4.920629 5.072544 4.221579 39 H 3.350989 1.084197 6.601647 3.866640 2.149058 40 H 2.152548 3.865870 8.646627 1.083406 3.410365 41 H 3.841639 2.165542 8.914739 3.399808 1.084098 42 H 3.659531 4.779503 7.089200 4.344945 5.339356 43 H 7.570611 8.327171 2.219003 8.912169 9.579550 44 H 5.755355 4.870738 7.951404 6.316561 5.500893 45 H 9.244936 9.539854 2.743337 10.612677 10.879380 46 H 7.344969 6.609510 2.665950 8.600265 7.968672 47 H 11.248122 11.171492 4.654609 12.614361 12.548299 48 H 9.768616 8.819945 4.627223 10.996843 10.146705 21 22 23 24 25 21 C 0.000000 22 C 6.865374 0.000000 23 C 5.034199 8.842611 0.000000 24 C 7.809797 2.537812 9.794828 0.000000 25 C 2.087964 7.656284 5.589214 7.938380 0.000000 26 C 8.860958 3.027165 11.096147 1.402481 9.063277 27 C 7.964293 3.773353 9.752136 1.402074 7.737840 28 C 9.897160 4.409801 12.199401 2.423938 9.886079 29 C 9.100216 4.955241 10.985601 2.424430 8.681855 30 C 10.010176 5.216335 12.154665 2.801100 9.716632 31 C 11.236188 6.621423 13.424533 4.229822 10.792568 32 H 4.930140 4.212458 4.835374 5.685514 6.023396 33 H 3.204907 3.814897 6.126655 4.638973 3.869540 34 H 2.645420 4.587722 5.111643 6.034198 4.133731 35 H 6.388387 4.860814 5.730775 4.884348 6.510182 36 H 6.128433 5.779456 4.318532 6.387740 6.558241 37 H 6.990517 4.636665 5.932659 5.352247 7.578214 38 H 3.678115 5.655549 5.122435 5.609583 3.143103 39 H 4.679322 7.269665 3.373134 7.411562 4.271884 40 H 4.997353 8.505797 2.161842 9.976030 6.280259 41 H 5.756645 9.426391 2.144062 9.831602 5.516538 42 H 1.081221 6.931540 5.128237 8.198166 3.147717 43 H 7.601009 1.080640 9.813833 2.947280 8.460977 44 H 3.133525 8.476907 6.176828 8.503724 1.081383 45 H 9.019501 2.730974 11.340577 2.164021 9.448704 46 H 7.351882 4.035939 8.845543 2.145650 7.018543 47 H 10.754767 5.070997 13.190497 3.407457 10.803966 48 H 9.422083 5.897060 11.138266 3.408126 8.776423 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787972 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805453 6.136425 8.072412 7.514957 8.387775 33 H 5.721137 4.944260 6.821107 6.181828 7.024354 34 H 7.062259 6.492096 8.281291 7.799400 8.611964 35 H 6.220048 4.672073 7.159062 5.857716 7.008469 36 H 7.680662 6.352799 8.737940 7.591599 8.703921 37 H 6.509323 5.543258 7.605430 6.793139 7.733969 38 H 6.934313 5.261444 7.787769 6.337021 7.532073 39 H 8.798635 7.011794 9.683938 8.086961 9.371951 40 H 11.143498 10.233300 12.379587 11.563787 12.577506 41 H 11.211139 9.483315 12.144316 10.562412 11.853844 42 H 9.180958 8.514046 10.297809 9.706117 10.541674 43 H 2.920383 4.319173 4.255577 5.319340 5.297542 44 H 9.627769 8.153046 10.338848 8.975468 10.043438 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787850 0.000000 33 H 8.341362 3.261744 0.000000 34 H 9.973403 2.603377 1.780094 0.000000 35 H 8.249907 3.058834 4.249796 4.735873 0.000000 36 H 9.982292 2.499365 4.712261 4.526214 1.776515 37 H 9.042473 2.476771 4.853562 4.871832 1.774489 38 H 8.699092 4.031753 2.587878 3.459652 3.476231 39 H 10.520377 4.305862 4.524068 4.585746 3.527383 40 H 13.934711 4.492639 6.144181 4.649094 6.449371 41 H 12.998069 5.792904 6.597532 6.122850 5.550068 42 H 11.814113 4.889315 3.590350 2.545345 6.820980 43 H 6.631977 5.145994 4.654044 5.368057 5.917955 44 H 11.022345 6.955344 4.763076 5.185874 7.106254 45 H 4.580462 6.837747 5.915673 7.074695 6.688169 46 H 4.597401 5.567247 4.465566 5.991593 3.809890 47 H 2.673270 8.950978 7.705396 9.117828 8.180206 48 H 2.674341 8.044096 6.679059 8.328943 6.072636 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977425 4.811925 0.000000 39 H 3.143799 4.689567 2.417419 0.000000 40 H 4.950456 6.148080 6.050197 4.949954 0.000000 41 H 4.505076 6.273574 4.772281 2.500857 4.298288 42 H 6.392275 7.163620 4.507815 5.346316 4.632096 43 H 6.816170 5.599048 6.648970 8.330253 9.345332 44 H 7.241571 8.324757 3.667313 4.655983 7.096512 45 H 7.994215 6.725754 7.455390 9.302778 11.180640 46 H 5.517934 4.926092 4.358887 5.995214 9.476995 47 H 9.725459 8.521591 8.815288 10.740891 13.282385 48 H 7.835128 7.203240 6.429993 8.063335 11.906457 41 42 43 44 45 41 H 0.000000 42 H 6.217317 0.000000 43 H 10.471573 7.594981 0.000000 44 H 5.780924 4.164694 9.283700 0.000000 45 H 11.649240 9.216764 2.258556 10.095803 0.000000 46 H 8.464614 7.965600 4.788850 7.408762 4.295500 47 H 13.195283 11.108152 4.705746 11.263776 2.454263 48 H 10.506720 10.117412 6.341170 8.951072 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758250 0.0625999 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7315053299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3534 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1286 575. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000441 -0.000002265 -0.000001609 2 9 0.000000346 -0.000001723 -0.000000425 3 9 -0.000000134 0.000000993 0.000000284 4 8 -0.000000186 0.000001083 0.000000431 5 7 0.000000143 -0.000000817 0.000002115 6 7 0.000000232 -0.000000023 -0.000001118 7 7 -0.000000193 0.000000246 0.000002777 8 7 -0.000000035 -0.000000658 0.000003993 9 7 -0.000000256 0.000001887 -0.000000490 10 6 0.000000086 0.000000115 0.000000064 11 6 0.000000081 -0.000000266 -0.000001125 12 6 0.000000134 -0.000000919 0.000001101 13 6 -0.000000079 0.000000282 0.000000146 14 6 -0.000000023 0.000000737 -0.000002111 15 6 0.000000171 -0.000000927 -0.000001194 16 6 0.000000052 -0.000000684 0.000000120 17 6 -0.000000338 0.000001433 0.000000354 18 6 0.000000143 -0.000000903 -0.000001282 19 6 0.000000201 -0.000000393 0.000000073 20 6 -0.000000317 0.000001689 0.000000484 21 6 0.000000065 -0.000001367 0.000003043 22 6 0.000000536 -0.000002073 -0.000001542 23 6 -0.000000271 0.000000772 0.000000026 24 6 0.000000091 -0.000000274 -0.000001090 25 6 -0.000000230 0.000000068 0.000004052 26 6 0.000000139 -0.000001000 -0.000001285 27 6 -0.000000178 0.000000906 -0.000000650 28 6 0.000000173 -0.000000459 -0.000000921 29 6 -0.000000459 0.000001485 -0.000000649 30 6 -0.000000174 0.000000811 -0.000000747 31 6 -0.000000069 0.000001437 -0.000000712 32 1 0.000000206 -0.000000972 -0.000001487 33 1 0.000000141 -0.000001108 0.000001086 34 1 0.000000289 -0.000001891 0.000000737 35 1 -0.000000191 0.000001530 -0.000001795 36 1 -0.000000122 0.000001161 -0.000002046 37 1 0.000000025 0.000000529 -0.000002981 38 1 -0.000000276 0.000001119 0.000001390 39 1 -0.000000407 0.000002136 0.000000629 40 1 0.000000177 -0.000001131 -0.000000238 41 1 -0.000000511 0.000002583 0.000000669 42 1 0.000000247 -0.000002273 0.000002774 43 1 0.000000572 -0.000002797 -0.000001663 44 1 -0.000000350 0.000000838 0.000004610 45 1 0.000000431 -0.000001889 -0.000001668 46 1 -0.000000197 0.000001421 -0.000000504 47 1 0.000000274 -0.000000897 -0.000001353 48 1 -0.000000401 0.000002447 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004610 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000053 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= -7.69D-11 DEPred=-4.26D-12 R= 1.81D+01 Trust test= 1.81D+01 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-5.99696380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20943 0.79057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 0.00000 -0.00000 3.30307 R2 3.23394 0.00000 0.00000 -0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 0.00000 -0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 -0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 0.00000 -0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 0.00000 2.49965 R14 2.55553 -0.00000 -0.00000 0.00000 -0.00000 2.55553 R15 2.19669 0.00000 0.00000 -0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 -0.00000 0.00000 2.89046 R20 2.84293 0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 -0.00000 0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R23 2.05986 0.00000 -0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 0.00000 2.63600 R25 2.63846 0.00000 -0.00000 0.00000 -0.00000 2.63846 R26 2.06158 0.00000 0.00000 -0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R28 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R29 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 0.00000 -0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 -0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 -0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 -0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 0.00000 -0.00000 2.61863 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 2.04211 -0.00000 0.00000 -0.00000 0.00000 2.04211 R40 2.65031 0.00000 -0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 0.00000 -0.00000 0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04891 R47 2.64965 0.00000 0.00000 0.00000 0.00000 2.64965 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69989 0.00000 -0.00000 0.00000 0.00000 2.69989 A1 1.56303 -0.00000 0.00000 -0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 0.00000 -0.00000 1.87064 A3 2.09722 -0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 0.00000 0.00000 -0.00000 0.00000 2.27458 A6 1.95649 -0.00000 -0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79091 -0.00000 -0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 -0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 -0.00000 0.00000 -0.00000 0.00000 1.90496 A11 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 A12 1.91958 0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 -0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 0.00000 0.00000 0.00000 0.00000 1.92523 A15 1.94056 -0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 0.00000 0.00000 -0.00000 0.00000 1.96870 A17 1.85559 0.00000 -0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 -0.00000 -0.00000 0.00000 -0.00000 1.91959 A19 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A20 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A21 1.94442 -0.00000 0.00000 -0.00000 0.00000 1.94442 A22 1.89389 0.00000 0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 -0.00000 0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 0.00000 -0.00000 0.00000 -0.00000 1.94539 A26 1.90676 -0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 -0.00000 0.00000 0.00000 2.10566 A29 2.02976 0.00000 0.00000 -0.00000 -0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 0.00000 0.00000 0.00000 1.90007 A34 1.89684 0.00000 0.00000 -0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 -0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 -0.00000 0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 -0.00000 0.00000 2.19054 A39 2.08240 -0.00000 -0.00000 -0.00000 -0.00000 2.08240 A40 2.04260 0.00000 0.00000 -0.00000 0.00000 2.04260 A41 2.15818 -0.00000 -0.00000 0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 -0.00000 0.00000 2.13382 A43 2.05497 -0.00000 -0.00000 0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 -0.00000 0.00000 2.09437 A45 2.00051 0.00000 0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A47 2.20659 -0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 A49 2.11096 0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 -0.00000 -0.00000 0.00000 -0.00000 2.12337 A51 2.06712 0.00000 -0.00000 0.00000 -0.00000 2.06712 A52 2.12195 0.00000 0.00000 -0.00000 0.00000 2.12195 A53 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 -0.00000 -0.00000 -0.00000 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2.07260 -0.00000 -0.00000 -0.00000 -0.00000 2.07260 A74 2.10114 -0.00000 0.00000 -0.00000 0.00000 2.10114 A75 2.09127 -0.00000 -0.00000 -0.00000 -0.00000 2.09127 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09202 -0.00000 -0.00000 -0.00000 -0.00000 2.09202 A78 2.09107 -0.00000 -0.00000 -0.00000 -0.00000 2.09107 A79 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A80 2.09171 -0.00000 -0.00000 -0.00000 -0.00000 2.09171 A81 2.09205 -0.00000 0.00000 -0.00000 0.00000 2.09205 A82 2.09450 0.00000 -0.00000 0.00000 -0.00000 2.09450 A83 2.09663 0.00000 -0.00000 0.00000 -0.00000 2.09663 A84 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 A85 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D1 0.00653 -0.00000 -0.00000 -0.00000 -0.00000 0.00653 D2 3.12441 -0.00000 -0.00000 -0.00000 -0.00000 3.12441 D3 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D4 3.13334 0.00000 -0.00000 0.00000 -0.00000 3.13334 D5 -2.80375 -0.00000 0.00000 -0.00000 0.00000 -2.80375 D6 -0.72375 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.245630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709258 2.571364 2 9 0 -3.564335 -1.101391 1.742717 3 9 0 -7.000652 -1.092420 -1.427754 4 8 0 -0.861640 0.273345 -1.259780 5 7 0 -2.120107 2.033934 0.719879 6 7 0 1.546557 -1.026231 0.237132 7 7 0 -1.816565 2.732723 -0.393773 8 7 0 -3.499037 3.732975 0.722382 9 7 0 8.638081 0.955666 -1.671410 10 6 0 -1.551099 -0.214859 -0.139022 11 6 0 -0.886721 -1.567961 0.262909 12 6 0 -1.421560 0.801590 1.018303 13 6 0 -3.028170 -0.455070 -0.473509 14 6 0 -0.802798 -2.519042 -0.932070 15 6 0 0.476095 -1.389251 0.874508 16 6 0 -3.962145 -0.883091 0.470034 17 6 0 -3.505823 -0.255408 -1.770191 18 6 0 2.646861 -0.972226 1.061826 19 6 0 -5.298108 -1.104232 0.181632 20 6 0 -4.838130 -0.464444 -2.111034 21 6 0 -3.125356 2.640813 1.368314 22 6 0 2.399014 -1.310554 2.369016 23 6 0 -5.713729 -0.885735 -1.123077 24 6 0 3.941210 -0.567678 0.495450 25 6 0 -2.673274 3.739748 -0.348531 26 6 0 5.121316 -0.598873 1.252635 27 6 0 4.005421 -0.137053 -0.837311 28 6 0 6.329456 -0.207855 0.701078 29 6 0 5.208906 0.255605 -1.400075 30 6 0 6.380269 0.223319 -0.632147 31 6 0 7.625039 0.627032 -1.205567 32 1 0 -1.531937 -2.012257 1.027361 33 1 0 -0.362464 1.029548 1.164183 34 1 0 -1.834811 0.404879 1.945668 35 1 0 -0.143710 -2.105438 -1.696718 36 1 0 -1.792606 -2.678737 -1.367359 37 1 0 -0.405879 -3.486449 -0.613718 38 1 0 -1.052408 1.228940 -1.322047 39 1 0 -2.797163 0.066051 -2.525141 40 1 0 -5.986651 -1.434919 0.949957 41 1 0 -5.197078 -0.306500 -3.121717 42 1 0 -3.540242 2.262340 2.292255 43 1 0 3.081812 -1.342823 3.205992 44 1 0 -2.693212 4.502185 -1.115135 45 1 0 5.103087 -0.937938 2.283167 46 1 0 3.093027 -0.114487 -1.422627 47 1 0 7.237081 -0.236592 1.294435 48 1 0 5.248651 0.588895 -2.431709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603966 4.267252 6.291342 0.000000 5 N 5.065620 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328570 8.708100 3.119144 4.800217 7 N 5.924165 4.724375 6.524997 2.776759 1.349319 8 N 7.146085 4.941300 6.337888 4.780572 2.188195 9 N 9.347201 12.836928 15.774156 9.533085 11.073370 10 C 3.855029 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663270 2.955944 6.379399 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417160 2.905838 14 C 3.915617 4.097597 6.379212 2.812166 5.019345 15 C 1.747908 4.142672 7.828810 3.018103 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249027 3.613811 3.609941 2.744413 3.655373 18 C 2.535927 6.249740 9.964284 4.387582 5.646052 19 C 6.528530 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946978 3.786420 6.064070 4.199547 1.341379 22 C 1.711330 5.999794 10.139860 5.129206 5.858985 23 C 7.487971 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627170 11.121978 5.182231 6.599872 25 C 7.065167 5.348265 6.575771 4.016011 2.087414 26 C 4.701655 8.713968 12.424579 6.547423 7.723581 27 C 4.970654 8.055291 11.063227 4.902570 6.682822 28 C 6.075740 9.988520 13.527977 7.469162 8.741915 29 C 6.288125 9.417448 12.283779 6.072193 7.833970 30 C 6.762372 10.309704 13.468972 7.269228 8.795606 31 C 8.187135 11.699655 14.728093 8.494219 10.032675 32 H 2.769454 2.339242 6.064696 3.302164 4.100263 33 H 3.272981 3.889419 7.435484 2.587782 2.072560 34 H 3.395211 2.302454 6.348842 3.352500 2.058586 35 H 4.378022 4.953635 6.936584 2.522885 5.184640 36 H 4.785776 3.911472 5.444611 3.097266 5.164599 37 H 3.825254 4.606206 7.062936 3.842026 5.932258 38 H 5.199036 4.597064 6.386038 0.976439 2.440790 39 H 6.456629 4.490666 4.496179 2.321715 3.855013 40 H 6.931662 2.570471 2.607492 5.836680 5.199619 41 H 8.349397 5.192342 2.596162 4.753845 5.450068 42 H 5.850897 3.408410 6.088294 4.873188 2.131038 43 H 2.446997 6.809606 11.099117 6.173000 6.681558 44 H 8.000514 6.350295 7.067629 4.610712 3.128576 45 H 4.433103 8.685793 12.660778 7.042559 7.965577 46 H 4.898829 7.437329 10.140943 3.976975 6.031817 47 H 6.776344 10.845249 14.520875 8.507252 9.645847 48 H 7.111680 9.897051 12.404844 6.229659 8.143662 6 7 8 9 10 6 N 0.000000 7 N 5.083146 0.000000 8 N 6.952952 2.253224 0.000000 9 N 7.606587 10.681288 12.678854 0.000000 10 C 3.224173 2.970456 4.485742 10.370040 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572237 2.424718 3.605066 10.414157 1.545752 13 C 4.664693 3.411212 4.380821 11.812136 1.533402 14 C 3.019103 5.375734 7.006756 10.087141 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552638 16 C 5.515481 4.292293 4.646097 12.912494 2.575000 17 C 5.490907 3.698249 4.703209 12.204543 2.546233 18 C 1.376119 5.980601 7.747658 6.861637 4.431535 19 C 6.845334 5.212912 5.189185 14.208951 3.864437 20 C 6.825959 4.722363 5.238296 13.557959 3.841314 21 C 6.045954 2.196891 1.322757 12.266136 3.592382 22 C 2.313537 6.461594 7.933196 7.770892 4.805642 23 C 7.387940 5.367775 5.444544 14.479844 4.329657 24 C 2.451807 6.695919 8.596766 5.392259 5.540080 25 C 6.392538 1.322913 1.352326 11.723817 4.116077 26 C 3.740693 7.870475 9.662120 4.830556 6.826807 27 C 2.826850 6.505987 8.586423 4.832317 5.600766 28 C 4.874537 8.729454 10.589140 3.508878 7.925211 29 C 4.211454 7.517047 9.613803 3.510406 6.892696 30 C 5.067721 8.575665 10.571335 2.591161 7.958754 31 C 6.462399 9.707566 11.709353 1.162439 9.276196 32 H 3.327738 4.961398 6.080312 10.932576 2.142769 33 H 2.954660 2.728084 4.164349 9.436941 2.158644 34 H 4.049793 3.300329 3.916926 11.093606 2.193285 35 H 2.785941 5.282415 7.155232 9.300046 2.825146 36 H 4.056498 5.498394 6.956219 11.049912 2.763662 37 H 3.254016 6.380949 7.966987 10.131353 3.498595 38 H 3.777758 1.925355 4.054118 9.700635 1.932045 39 H 5.262237 3.551823 4.948269 11.501526 2.706502 40 H 7.577886 6.046855 5.739960 15.048895 4.727424 41 H 7.568123 5.301548 5.829047 13.968109 4.711478 42 H 6.396386 3.225999 2.151504 12.873601 4.000539 43 H 3.357286 7.318640 8.674078 7.742366 5.824542 44 H 7.097017 2.102349 2.148838 11.886355 4.950528 45 H 4.104017 8.277762 9.912115 5.632104 7.118148 46 H 2.444923 5.767950 7.928389 5.652853 4.819297 47 H 5.841531 9.676538 11.460757 3.490059 8.904346 48 H 4.841161 7.659403 9.816088 3.492967 7.220736 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824095 4.485284 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438509 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842502 5.822605 20 C 4.739935 4.802972 2.440806 4.679234 6.165203 21 C 4.893586 2.531437 3.603644 6.108203 5.427312 22 C 3.911266 4.569722 6.185962 4.754914 2.436670 23 C 5.068174 5.084810 2.796362 5.178939 6.523634 24 C 4.935946 5.559457 7.037316 5.324588 3.581297 25 C 5.633597 3.473874 4.211659 6.558327 6.141742 26 C 6.165647 6.695179 8.331529 6.599629 4.727129 27 C 5.214503 5.811753 7.050170 5.366733 4.117580 28 C 7.356296 7.822906 9.434296 7.673187 5.973911 29 C 6.576289 7.078822 8.319435 6.637641 5.502615 30 C 7.537835 7.995431 9.434199 7.694605 6.303147 31 C 8.912041 9.317565 10.733020 9.000057 7.713592 32 H 1.094573 2.816026 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115537 35 H 2.163581 4.177924 3.541195 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743809 39 H 3.754065 3.871601 2.129349 3.632915 4.938597 40 H 5.147719 5.083965 3.426217 5.620469 6.463348 41 H 5.623713 5.711581 3.426257 5.385127 7.023323 42 H 5.082384 2.871508 3.911008 6.383688 5.610267 43 H 4.945876 5.446545 7.187400 5.796313 3.496817 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352651 6.869996 8.599404 6.907757 4.857680 46 H 4.559826 5.213332 6.203699 4.604344 3.708125 47 H 8.296551 8.725029 10.418672 8.649078 6.871382 48 H 7.039587 7.512624 8.569140 6.966220 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810996 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731624 4.287548 6.816632 4.489368 4.968106 22 C 6.652307 7.287899 1.372822 8.004554 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909686 7.790311 1.469619 9.260203 9.158669 25 C 4.868457 4.321520 7.245388 5.534886 5.046608 26 C 9.121540 9.147840 2.509727 10.486506 10.512987 27 C 8.108504 7.569879 2.479904 9.409003 8.940803 28 C 10.316316 10.141112 3.778348 11.673626 11.519062 29 C 9.428791 8.737541 3.759335 10.712062 10.097864 30 C 10.459659 9.962889 4.270505 11.781728 11.336340 31 C 11.804700 11.180053 5.699207 13.112182 12.543595 32 H 2.737068 3.848252 4.306414 3.965326 4.814163 33 H 4.134940 4.488026 3.615745 5.466169 5.743748 34 H 2.891697 4.127453 4.771056 4.169372 5.121765 35 H 4.557345 3.838204 4.084240 5.576596 4.990200 36 H 3.362627 2.994981 5.340597 4.143306 3.838146 37 H 4.538614 4.624577 4.295111 5.499222 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149059 40 H 2.152548 3.865870 8.646624 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659539 4.779510 7.089190 4.344954 5.339365 43 H 7.570611 8.327173 2.219003 8.912168 9.579551 44 H 5.755358 4.870743 7.951397 6.316566 5.500900 45 H 9.244938 9.539858 2.743337 10.612678 10.879383 46 H 7.344955 6.609500 2.665950 8.600255 7.968665 47 H 11.248122 11.171494 4.654609 12.614360 12.548301 48 H 9.768603 8.819936 4.627223 10.996833 10.146699 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034207 8.842611 0.000000 24 C 7.809780 2.537811 9.794826 0.000000 25 C 2.087964 7.656287 5.589220 7.938364 0.000000 26 C 8.860956 3.027165 11.096147 1.402481 9.063278 27 C 7.964252 3.773352 9.752131 1.402074 7.737795 28 C 9.897151 4.409801 12.199400 2.423938 9.886072 29 C 9.100171 4.955240 10.985596 2.424430 8.681806 30 C 10.010147 5.216335 12.154662 2.801100 9.716602 31 C 11.236155 6.621422 13.424529 4.229821 10.792533 32 H 4.930141 4.212458 4.835372 5.685515 6.023396 33 H 3.204905 3.814900 6.126655 4.638959 3.869540 34 H 2.645420 4.587723 5.111642 6.034187 4.133730 35 H 6.388391 4.860811 5.730780 4.884350 6.510185 36 H 6.128437 5.779454 4.318534 6.387743 6.558242 37 H 6.990518 4.636663 5.932658 5.352257 7.578215 38 H 3.678116 5.655554 5.122436 5.609577 3.143103 39 H 4.679327 7.269668 3.373134 7.411562 4.271889 40 H 4.997361 8.505796 2.161842 9.976026 6.280264 41 H 5.756653 9.426393 2.144062 9.831602 5.516545 42 H 1.081221 6.931538 5.128247 8.198148 3.147717 43 H 7.601010 1.080640 9.813833 2.947279 8.460981 44 H 3.133524 8.476910 6.176834 8.503708 1.081383 45 H 9.019517 2.730975 11.340578 2.164020 9.448723 46 H 7.351825 4.035938 8.845536 2.145650 7.018479 47 H 10.754768 5.070998 13.190498 3.407457 10.803970 48 H 9.422024 5.897059 11.138259 3.408126 8.776355 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136427 8.072412 7.514959 8.387776 33 H 5.721138 4.944224 6.821101 6.181793 7.024333 34 H 7.062260 6.492070 8.281286 7.799373 8.611947 35 H 6.220042 4.672089 7.159060 5.857732 7.008476 36 H 7.680658 6.352812 8.737939 7.591613 8.703927 37 H 6.509320 5.543286 7.605433 6.793168 7.733985 38 H 6.934317 5.261421 7.787768 6.336996 7.532060 39 H 8.798638 7.011789 9.683940 8.086955 9.371949 40 H 11.143496 10.233293 12.379584 11.563780 12.577500 41 H 11.211141 9.483312 12.144319 10.562410 11.853844 42 H 9.180955 8.514006 10.297798 9.706074 10.541645 43 H 2.920384 4.319171 4.255577 5.319338 5.297540 44 H 9.627771 8.152999 10.338842 8.975416 10.043407 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341339 3.261743 0.000000 34 H 9.973384 2.603376 1.780094 0.000000 35 H 8.249915 3.058834 4.249794 4.735872 0.000000 36 H 9.982300 2.499366 4.712259 4.526214 1.776515 37 H 9.042492 2.476770 4.853560 4.871831 1.774490 38 H 8.699077 4.031753 2.587879 3.459652 3.476232 39 H 10.520374 4.305861 4.524069 4.585745 3.527387 40 H 13.934705 4.492636 6.144181 4.649093 6.449375 41 H 12.998068 5.792902 6.597534 6.122849 5.550074 42 H 11.814080 4.889317 3.590348 2.545345 6.820984 43 H 6.631975 5.145994 4.654048 5.368059 5.917951 44 H 11.022308 6.955344 4.763075 5.185874 7.106257 45 H 4.580463 6.837745 5.915688 7.074707 6.688155 46 H 4.597401 5.567250 4.465515 5.991556 3.809919 47 H 2.673269 8.950978 7.705398 9.117830 8.180200 48 H 2.674341 8.044099 6.679014 8.328909 6.072660 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977422 4.811926 0.000000 39 H 3.143796 4.689567 2.417420 0.000000 40 H 4.950459 6.148078 6.050198 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392280 7.163622 4.507817 5.346322 4.632105 43 H 6.816168 5.599045 6.648976 8.330256 9.345330 44 H 7.241571 8.324758 3.667313 4.655987 7.096517 45 H 7.994204 6.725738 7.455404 9.302783 11.180640 46 H 5.517956 4.926135 4.358847 5.995204 9.476985 47 H 9.725454 8.521588 8.815293 10.740895 13.282384 48 H 7.835148 7.203279 6.429957 8.063326 11.906447 41 42 43 44 45 41 H 0.000000 42 H 6.217325 0.000000 43 H 10.471575 7.594980 0.000000 44 H 5.780932 4.164694 9.283704 0.000000 45 H 11.649243 9.216778 2.258559 10.095824 0.000000 46 H 8.464609 7.965546 4.788847 7.408696 4.295500 47 H 13.195287 11.108150 4.705748 11.263781 2.454263 48 H 10.506716 10.117356 6.341167 8.950999 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758245 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317477691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3534 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 3305 2878. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000497 -0.000002318 -0.000001602 2 9 0.000000329 -0.000001745 -0.000000337 3 9 -0.000000212 0.000000979 0.000000239 4 8 -0.000000210 0.000001087 0.000000463 5 7 -0.000000013 -0.000000782 0.000002350 6 7 0.000000082 -0.000000165 -0.000001110 7 7 -0.000000149 0.000000251 0.000002841 8 7 -0.000000022 -0.000000850 0.000004045 9 7 -0.000000327 0.000001856 -0.000000476 10 6 -0.000000037 0.000000030 0.000000152 11 6 0.000000096 -0.000000286 -0.000001186 12 6 0.000000136 -0.000001001 0.000001032 13 6 -0.000000086 0.000000278 0.000000178 14 6 -0.000000050 0.000000787 -0.000002067 15 6 0.000000204 -0.000000790 -0.000001248 16 6 0.000000114 -0.000000602 -0.000000097 17 6 -0.000000260 0.000001438 0.000000461 18 6 0.000000201 -0.000000878 -0.000001239 19 6 0.000000105 -0.000000403 -0.000000026 20 6 -0.000000339 0.000001693 0.000000447 21 6 0.000000146 -0.000001384 0.000002952 22 6 0.000000443 -0.000002060 -0.000001490 23 6 -0.000000132 0.000000760 0.000000237 24 6 0.000000114 -0.000000301 -0.000001080 25 6 -0.000000263 0.000000245 0.000003908 26 6 0.000000251 -0.000000933 -0.000001309 27 6 -0.000000135 0.000000912 -0.000000719 28 6 0.000000118 -0.000000390 -0.000001146 29 6 -0.000000240 0.000001467 -0.000000552 30 6 -0.000000135 0.000000813 -0.000000755 31 6 -0.000000199 0.000001401 -0.000000626 32 1 0.000000261 -0.000001009 -0.000001495 33 1 0.000000153 -0.000001084 0.000001073 34 1 0.000000308 -0.000001855 0.000000744 35 1 -0.000000189 0.000001515 -0.000001807 36 1 -0.000000111 0.000001147 -0.000002049 37 1 0.000000044 0.000000522 -0.000003011 38 1 -0.000000271 0.000001138 0.000001367 39 1 -0.000000420 0.000002154 0.000000597 40 1 0.000000216 -0.000001130 -0.000000233 41 1 -0.000000506 0.000002593 0.000000655 42 1 0.000000291 -0.000002235 0.000002696 43 1 0.000000588 -0.000002790 -0.000001645 44 1 -0.000000368 0.000000875 0.000004604 45 1 0.000000414 -0.000001867 -0.000001611 46 1 -0.000000232 0.000001396 -0.000000536 47 1 0.000000223 -0.000000881 -0.000001332 48 1 -0.000000425 0.000002401 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004604 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000009 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 8.64D-12 DEPred=-2.25D-11 R=-3.85D-01 Trust test=-3.85D-01 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.16434710D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88884 0.11116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 -0.00000 -0.00000 0.00000 -0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 0.00000 0.00000 0.00000 0.00000 2.52949 R5 2.65222 0.00000 0.00000 0.00000 0.00000 2.65222 R6 1.84520 0.00000 -0.00000 0.00000 -0.00000 1.84520 R7 2.54984 0.00000 -0.00000 0.00000 0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R10 2.45222 0.00000 -0.00000 0.00000 0.00000 2.45222 R11 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R12 2.49994 0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 -0.00000 -0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 -0.00000 2.55553 R15 2.19669 -0.00000 -0.00000 -0.00000 -0.00000 2.19669 R16 2.94811 -0.00000 0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 0.00000 0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89046 0.00000 -0.00000 0.00000 0.00000 2.89046 R20 2.84293 0.00000 -0.00000 0.00000 0.00000 2.84293 R21 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R23 2.05986 -0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 -0.00000 -0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 -0.00000 0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 0.00000 2.06558 R29 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 0.00000 -0.00000 0.00000 0.00000 2.62863 R31 2.04884 0.00000 0.00000 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-3.13984 D115 3.14012 0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D121 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.135315D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709259 2.571364 2 9 0 -3.564335 -1.101392 1.742716 3 9 0 -7.000652 -1.092419 -1.427754 4 8 0 -0.861641 0.273345 -1.259780 5 7 0 -2.120106 2.033934 0.719879 6 7 0 1.546557 -1.026231 0.237131 7 7 0 -1.816565 2.732723 -0.393772 8 7 0 -3.499037 3.732975 0.722383 9 7 0 8.638082 0.955665 -1.671409 10 6 0 -1.551099 -0.214859 -0.139022 11 6 0 -0.886721 -1.567961 0.262908 12 6 0 -1.421560 0.801590 1.018303 13 6 0 -3.028170 -0.455070 -0.473509 14 6 0 -0.802798 -2.519041 -0.932071 15 6 0 0.476095 -1.389252 0.874508 16 6 0 -3.962145 -0.883091 0.470034 17 6 0 -3.505824 -0.255408 -1.770191 18 6 0 2.646861 -0.972227 1.061825 19 6 0 -5.298107 -1.104232 0.181632 20 6 0 -4.838130 -0.464443 -2.111034 21 6 0 -3.125356 2.640812 1.368315 22 6 0 2.399013 -1.310555 2.369016 23 6 0 -5.713729 -0.885735 -1.123077 24 6 0 3.941210 -0.567678 0.495449 25 6 0 -2.673275 3.739749 -0.348530 26 6 0 5.121315 -0.598869 1.252636 27 6 0 4.005422 -0.137057 -0.837312 28 6 0 6.329456 -0.207851 0.701079 29 6 0 5.208907 0.255601 -1.400076 30 6 0 6.380269 0.223319 -0.632147 31 6 0 7.625039 0.627032 -1.205567 32 1 0 -1.531937 -2.012258 1.027360 33 1 0 -0.362464 1.029547 1.164183 34 1 0 -1.834811 0.404878 1.945668 35 1 0 -0.143710 -2.105437 -1.696719 36 1 0 -1.792606 -2.678736 -1.367360 37 1 0 -0.405879 -3.486449 -0.613719 38 1 0 -1.052408 1.228941 -1.322046 39 1 0 -2.797164 0.066052 -2.525141 40 1 0 -5.986650 -1.434919 0.949957 41 1 0 -5.197078 -0.306499 -3.121716 42 1 0 -3.540242 2.262339 2.292256 43 1 0 3.081812 -1.342824 3.205992 44 1 0 -2.693212 4.502186 -1.115133 45 1 0 5.103085 -0.937930 2.283169 46 1 0 3.093029 -0.114494 -1.422630 47 1 0 7.237080 -0.236585 1.294437 48 1 0 5.248652 0.588887 -2.431711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432249 0.000000 3 F 8.740793 4.675493 0.000000 4 O 4.603966 4.267252 6.291343 0.000000 5 N 5.065619 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328570 8.708100 3.119144 4.800217 7 N 5.924165 4.724375 6.524997 2.776759 1.349319 8 N 7.146085 4.941301 6.337888 4.780572 2.188195 9 N 9.347201 12.836928 15.774157 9.533086 11.073371 10 C 3.855029 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663270 2.955944 6.379399 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417160 2.905838 14 C 3.915617 4.097597 6.379212 2.812166 5.019345 15 C 1.747908 4.142671 7.828810 3.018103 4.299113 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249027 3.613811 3.609941 2.744413 3.655373 18 C 2.535927 6.249740 9.964284 4.387582 5.646052 19 C 6.528529 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946978 3.786420 6.064070 4.199547 1.341379 22 C 1.711330 5.999794 10.139860 5.129207 5.858985 23 C 7.487970 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627170 11.121978 5.182231 6.599872 25 C 7.065167 5.348266 6.575771 4.016011 2.087414 26 C 4.701655 8.713967 12.424579 6.547423 7.723579 27 C 4.970654 8.055291 11.063228 4.902572 6.682825 28 C 6.075740 9.988519 13.527977 7.469162 8.741914 29 C 6.288125 9.417449 12.283780 6.072194 7.833972 30 C 6.762372 10.309704 13.468972 7.269229 8.795606 31 C 8.187135 11.699655 14.728093 8.494220 10.032676 32 H 2.769453 2.339241 6.064696 3.302164 4.100263 33 H 3.272981 3.889419 7.435484 2.587782 2.072560 34 H 3.395211 2.302454 6.348842 3.352500 2.058586 35 H 4.378022 4.953635 6.936584 2.522885 5.184640 36 H 4.785776 3.911472 5.444612 3.097265 5.164599 37 H 3.825254 4.606206 7.062936 3.842026 5.932258 38 H 5.199036 4.597064 6.386039 0.976439 2.440790 39 H 6.456629 4.490666 4.496179 2.321715 3.855013 40 H 6.931662 2.570471 2.607492 5.836680 5.199619 41 H 8.349397 5.192342 2.596162 4.753846 5.450068 42 H 5.850897 3.408410 6.088293 4.873188 2.131038 43 H 2.446997 6.809606 11.099116 6.173001 6.681557 44 H 8.000514 6.350295 7.067629 4.610712 3.128576 45 H 4.433103 8.685792 12.660777 7.042558 7.965573 46 H 4.898829 7.437330 10.140945 3.976977 6.031821 47 H 6.776344 10.845248 14.520874 8.507252 9.645844 48 H 7.111680 9.897052 12.404845 6.229661 8.143666 6 7 8 9 10 6 N 0.000000 7 N 5.083146 0.000000 8 N 6.952952 2.253224 0.000000 9 N 7.606587 10.681289 12.678855 0.000000 10 C 3.224173 2.970456 4.485742 10.370041 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572237 2.424718 3.605066 10.414157 1.545752 13 C 4.664693 3.411212 4.380821 11.812137 1.533402 14 C 3.019103 5.375734 7.006756 10.087141 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552638 16 C 5.515481 4.292293 4.646097 12.912494 2.575000 17 C 5.490908 3.698249 4.703208 12.204544 2.546233 18 C 1.376119 5.980601 7.747658 6.861637 4.431535 19 C 6.845334 5.212912 5.189185 14.208952 3.864437 20 C 6.825959 4.722363 5.238296 13.557960 3.841314 21 C 6.045954 2.196891 1.322757 12.266137 3.592382 22 C 2.313537 6.461594 7.933196 7.770892 4.805642 23 C 7.387940 5.367775 5.444544 14.479844 4.329657 24 C 2.451807 6.695919 8.596766 5.392259 5.540080 25 C 6.392538 1.322913 1.352326 11.723818 4.116077 26 C 3.740693 7.870473 9.662118 4.830556 6.826807 27 C 2.826849 6.505990 8.586426 4.832318 5.600767 28 C 4.874537 8.729452 10.589138 3.508879 7.925210 29 C 4.211454 7.517050 9.613805 3.510407 6.892697 30 C 5.067721 8.575665 10.571336 2.591161 7.958755 31 C 6.462399 9.707566 11.709353 1.162439 9.276196 32 H 3.327738 4.961398 6.080312 10.932576 2.142769 33 H 2.954659 2.728084 4.164349 9.436941 2.158644 34 H 4.049793 3.300329 3.916926 11.093606 2.193285 35 H 2.785941 5.282415 7.155232 9.300046 2.825146 36 H 4.056498 5.498394 6.956219 11.049912 2.763662 37 H 3.254016 6.380949 7.966987 10.131353 3.498595 38 H 3.777759 1.925355 4.054118 9.700636 1.932045 39 H 5.262238 3.551822 4.948269 11.501527 2.706502 40 H 7.577886 6.046855 5.739960 15.048895 4.727424 41 H 7.568124 5.301548 5.829047 13.968110 4.711478 42 H 6.396386 3.225999 2.151504 12.873601 4.000539 43 H 3.357286 7.318639 8.674078 7.742366 5.824542 44 H 7.097018 2.102349 2.148838 11.886356 4.950528 45 H 4.104018 8.277758 9.912110 5.632104 7.118147 46 H 2.444922 5.767955 7.928394 5.652853 4.819299 47 H 5.841531 9.676535 11.460754 3.490059 8.904346 48 H 4.841161 7.659408 9.816093 3.492967 7.220738 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900437 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824095 4.485284 17 C 3.565948 3.638282 1.396210 3.623925 4.912811 18 C 3.671426 4.438509 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842502 5.822605 20 C 4.739935 4.802972 2.440806 4.679234 6.165203 21 C 4.893586 2.531437 3.603644 6.108203 5.427312 22 C 3.911266 4.569722 6.185961 4.754914 2.436670 23 C 5.068174 5.084810 2.796362 5.178940 6.523634 24 C 4.935946 5.559457 7.037316 5.324588 3.581297 25 C 5.633597 3.473874 4.211659 6.558327 6.141742 26 C 6.165647 6.695178 8.331528 6.599631 4.727129 27 C 5.214503 5.811755 7.050171 5.366732 4.117580 28 C 7.356297 7.822905 9.434295 7.673188 5.973911 29 C 6.576289 7.078823 8.319436 6.637640 5.502615 30 C 7.537835 7.995431 9.434199 7.694605 6.303147 31 C 8.912041 9.317565 10.733020 9.000056 7.713593 32 H 1.094573 2.816026 2.629858 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115537 35 H 2.163581 4.177924 3.541195 1.090941 2.740126 36 H 2.170765 4.235768 2.696346 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743809 39 H 3.754065 3.871601 2.129349 3.632915 4.938598 40 H 5.147719 5.083965 3.426217 5.620469 6.463347 41 H 5.623713 5.711581 3.426257 5.385127 7.023323 42 H 5.082384 2.871508 3.911008 6.383688 5.610266 43 H 4.945875 5.446545 7.187399 5.796313 3.496817 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352651 6.869993 8.599404 6.907759 4.857680 46 H 4.559826 5.213336 6.203700 4.604341 3.708125 47 H 8.296551 8.725027 10.418672 8.649080 6.871382 48 H 7.039586 7.512627 8.569142 6.966218 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636046 6.810996 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731624 4.287548 6.816632 4.489368 4.968106 22 C 6.652307 7.287899 1.372822 8.004554 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909686 7.790311 1.469619 9.260203 9.158669 25 C 4.868458 4.321520 7.245388 5.534887 5.046608 26 C 9.121540 9.147840 2.509727 10.486506 10.512987 27 C 8.108504 7.569880 2.479904 9.409003 8.940804 28 C 10.316315 10.141112 3.778348 11.673626 11.519062 29 C 9.428792 8.737542 3.759335 10.712063 10.097865 30 C 10.459659 9.962889 4.270505 11.781728 11.336340 31 C 11.804700 11.180054 5.699207 13.112182 12.543595 32 H 2.737067 3.848252 4.306414 3.965325 4.814163 33 H 4.134940 4.488025 3.615745 5.466169 5.743748 34 H 2.891697 4.127453 4.771056 4.169372 5.121765 35 H 4.557345 3.838205 4.084241 5.576596 4.990200 36 H 3.362627 2.994981 5.340597 4.143306 3.838146 37 H 4.538614 4.624577 4.295111 5.499222 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084197 6.601648 3.866640 2.149059 40 H 2.152548 3.865870 8.646624 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659539 4.779509 7.089190 4.344954 5.339365 43 H 7.570610 8.327173 2.219003 8.912167 9.579551 44 H 5.755359 4.870743 7.951397 6.316566 5.500899 45 H 9.244937 9.539858 2.743337 10.612678 10.879383 46 H 7.344957 6.609501 2.665950 8.600256 7.968667 47 H 11.248122 11.171494 4.654610 12.614360 12.548301 48 H 9.768604 8.819937 4.627223 10.996834 10.146700 21 22 23 24 25 21 C 0.000000 22 C 6.865374 0.000000 23 C 5.034207 8.842611 0.000000 24 C 7.809780 2.537811 9.794827 0.000000 25 C 2.087964 7.656287 5.589220 7.938364 0.000000 26 C 8.860954 3.027165 11.096147 1.402481 9.063275 27 C 7.964254 3.773352 9.752132 1.402074 7.737798 28 C 9.897149 4.409801 12.199400 2.423938 9.886070 29 C 9.100174 4.955240 10.985597 2.424430 8.681809 30 C 10.010147 5.216335 12.154662 2.801100 9.716603 31 C 11.236155 6.621422 13.424530 4.229822 10.792534 32 H 4.930141 4.212457 4.835372 5.685515 6.023396 33 H 3.204905 3.814899 6.126655 4.638959 3.869540 34 H 2.645420 4.587723 5.111642 6.034187 4.133730 35 H 6.388391 4.860811 5.730781 4.884350 6.510185 36 H 6.128437 5.779455 4.318534 6.387743 6.558242 37 H 6.990518 4.636663 5.932658 5.352257 7.578215 38 H 3.678116 5.655554 5.122436 5.609577 3.143103 39 H 4.679327 7.269668 3.373134 7.411563 4.271889 40 H 4.997361 8.505795 2.161842 9.976026 6.280264 41 H 5.756653 9.426393 2.144062 9.831603 5.516545 42 H 1.081221 6.931538 5.128247 8.198148 3.147717 43 H 7.601010 1.080640 9.813832 2.947279 8.460981 44 H 3.133524 8.476910 6.176834 8.503708 1.081383 45 H 9.019512 2.730975 11.340578 2.164020 9.448719 46 H 7.351829 4.035938 8.845537 2.145650 7.018485 47 H 10.754764 5.070998 13.190497 3.407457 10.803967 48 H 9.422028 5.897059 11.138260 3.408126 8.776360 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136427 8.072412 7.514959 8.387776 33 H 5.721136 4.944226 6.821100 6.181795 7.024333 34 H 7.062258 6.492071 8.281285 7.799374 8.611947 35 H 6.220043 4.672088 7.159060 5.857731 7.008476 36 H 7.680659 6.352811 8.737940 7.591612 8.703927 37 H 6.509322 5.543284 7.605434 6.793166 7.733985 38 H 6.934316 5.261423 7.787768 6.336998 7.532061 39 H 8.798638 7.011790 9.683941 8.086957 9.371950 40 H 11.143495 10.233293 12.379584 11.563780 12.577500 41 H 11.211141 9.483313 12.144319 10.562411 11.853845 42 H 9.180952 8.514009 10.297796 9.706076 10.541645 43 H 2.920383 4.319171 4.255577 5.319338 5.297541 44 H 9.627768 8.153003 10.338840 8.975419 10.043408 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341339 3.261743 0.000000 34 H 9.973384 2.603376 1.780094 0.000000 35 H 8.249915 3.058834 4.249793 4.735872 0.000000 36 H 9.982300 2.499366 4.712259 4.526214 1.776515 37 H 9.042491 2.476770 4.853560 4.871831 1.774490 38 H 8.699078 4.031753 2.587879 3.459652 3.476232 39 H 10.520375 4.305861 4.524069 4.585745 3.527388 40 H 13.934706 4.492636 6.144181 4.649093 6.449375 41 H 12.998069 5.792902 6.597534 6.122849 5.550074 42 H 11.814080 4.889317 3.590348 2.545345 6.820984 43 H 6.631976 5.145994 4.654048 5.368059 5.917951 44 H 11.022309 6.955344 4.763075 5.185874 7.106257 45 H 4.580463 6.837745 5.915685 7.074704 6.688157 46 H 4.597401 5.567250 4.465519 5.991559 3.809916 47 H 2.673269 8.950978 7.705396 9.117827 8.180201 48 H 2.674341 8.044099 6.679016 8.328911 6.072658 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977422 4.811926 0.000000 39 H 3.143796 4.689567 2.417420 0.000000 40 H 4.950460 6.148079 6.050198 4.949954 0.000000 41 H 4.505076 6.273574 4.772282 2.500857 4.298288 42 H 6.392280 7.163622 4.507817 5.346322 4.632105 43 H 6.816169 5.599045 6.648976 8.330256 9.345329 44 H 7.241571 8.324758 3.667313 4.655987 7.096517 45 H 7.994206 6.725741 7.455402 9.302783 11.180639 46 H 5.517954 4.926131 4.358851 5.995206 9.476986 47 H 9.725456 8.521590 8.815292 10.740895 13.282384 48 H 7.835146 7.203276 6.429961 8.063327 11.906448 41 42 43 44 45 41 H 0.000000 42 H 6.217325 0.000000 43 H 10.471575 7.594979 0.000000 44 H 5.780931 4.164694 9.283704 0.000000 45 H 11.649243 9.216773 2.258559 10.095820 0.000000 46 H 8.464611 7.965550 4.788847 7.408702 4.295500 47 H 13.195287 11.108147 4.705747 11.263777 2.454263 48 H 10.506718 10.117360 6.341167 8.951005 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758246 0.0626001 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317343679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2262. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2135 1090. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2262. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3493 3064. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 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 0.000000479 -0.000002302 -0.000001588 2 9 0.000000315 -0.000001729 -0.000000374 3 9 -0.000000157 0.000000984 0.000000258 4 8 -0.000000232 0.000001100 0.000000466 5 7 0.000000238 -0.000000779 0.000002033 6 7 0.000000112 -0.000000175 -0.000001081 7 7 -0.000000293 0.000000305 0.000002950 8 7 -0.000000066 -0.000000637 0.000003905 9 7 -0.000000261 0.000001882 -0.000000512 10 6 0.000000057 0.000000091 0.000000123 11 6 0.000000135 -0.000000301 -0.000001165 12 6 0.000000112 -0.000000960 0.000001071 13 6 -0.000000019 0.000000298 0.000000136 14 6 -0.000000046 0.000000779 -0.000002070 15 6 0.000000176 -0.000000793 -0.000001254 16 6 0.000000142 -0.000000649 0.000000125 17 6 -0.000000343 0.000001441 0.000000325 18 6 0.000000245 -0.000000872 -0.000001225 19 6 0.000000036 -0.000000403 -0.000000044 20 6 -0.000000301 0.000001685 0.000000475 21 6 0.000000071 -0.000001418 0.000003066 22 6 0.000000466 -0.000002049 -0.000001563 23 6 -0.000000191 0.000000773 0.000000133 24 6 0.000000064 -0.000000303 -0.000001117 25 6 -0.000000147 0.000000038 0.000003954 26 6 0.000000218 -0.000001021 -0.000001343 27 6 -0.000000120 0.000000982 -0.000000653 28 6 0.000000170 -0.000000446 -0.000001213 29 6 -0.000000257 0.000001544 -0.000000498 30 6 -0.000000072 0.000000844 -0.000000802 31 6 -0.000000374 0.000001344 -0.000000538 32 1 0.000000239 -0.000001010 -0.000001486 33 1 0.000000135 -0.000001098 0.000001072 34 1 0.000000289 -0.000001873 0.000000771 35 1 -0.000000189 0.000001518 -0.000001809 36 1 -0.000000127 0.000001145 -0.000002054 37 1 0.000000042 0.000000525 -0.000003007 38 1 -0.000000270 0.000001106 0.000001374 39 1 -0.000000417 0.000002145 0.000000620 40 1 0.000000208 -0.000001130 -0.000000217 41 1 -0.000000495 0.000002584 0.000000682 42 1 0.000000234 -0.000002277 0.000002811 43 1 0.000000582 -0.000002791 -0.000001646 44 1 -0.000000381 0.000000870 0.000004620 45 1 0.000000429 -0.000001925 -0.000001621 46 1 -0.000000224 0.000001448 -0.000000514 47 1 0.000000225 -0.000000937 -0.000001345 48 1 -0.000000436 0.000002449 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004620 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000089 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 Trust test= 0.00D+00 RLast= 7.42D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.18603501D-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: 0.05755 0.94245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 0.00000 0.00000 0.00000 3.30307 R2 3.23394 0.00000 0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 0.00000 -0.00000 0.00000 2.55332 R4 2.52949 -0.00000 -0.00000 0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 0.00000 0.00000 2.65222 R6 1.84520 -0.00000 0.00000 0.00000 0.00000 1.84520 R7 2.54984 -0.00000 -0.00000 0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 0.00000 -0.00000 0.00000 2.73567 R9 2.53484 0.00000 0.00000 -0.00000 0.00000 2.53484 R10 2.45222 -0.00000 -0.00000 -0.00000 -0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 0.00000 0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 0.00000 0.00000 2.49994 R13 2.49965 0.00000 0.00000 -0.00000 -0.00000 2.49965 R14 2.55553 -0.00000 0.00000 -0.00000 0.00000 2.55553 R15 2.19669 0.00000 0.00000 -0.00000 0.00000 2.19669 R16 2.94811 -0.00000 0.00000 0.00000 0.00000 2.94811 R17 2.92105 -0.00000 0.00000 0.00000 0.00000 2.92105 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89046 R20 2.84293 -0.00000 -0.00000 0.00000 -0.00000 2.84293 R21 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 0.00000 0.00000 2.06571 R23 2.05986 0.00000 0.00000 -0.00000 -0.00000 2.05986 R24 2.63600 0.00000 0.00000 -0.00000 -0.00000 2.63600 R25 2.63846 0.00000 0.00000 -0.00000 0.00000 2.63846 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06558 0.00000 -0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R30 2.62863 -0.00000 -0.00000 0.00000 -0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 0.00000 0.00000 2.04884 R32 2.59426 -0.00000 -0.00000 0.00000 -0.00000 2.59426 R33 2.77718 -0.00000 -0.00000 0.00000 -0.00000 2.77718 R34 2.62036 0.00000 -0.00000 0.00000 -0.00000 2.62036 R35 2.04734 0.00000 0.00000 -0.00000 -0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 0.00000 0.00000 2.61863 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 2.04211 -0.00000 0.00000 0.00000 0.00000 2.04211 R40 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 0.00000 0.00000 2.64954 R42 2.04352 -0.00000 0.00000 -0.00000 0.00000 2.04352 R43 2.61624 0.00000 0.00000 -0.00000 -0.00000 2.61624 R44 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R45 2.61798 -0.00000 -0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 0.00000 0.00000 0.00000 2.04891 R47 2.64965 -0.00000 -0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 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1.89180 A36 1.98246 -0.00000 0.00000 -0.00000 -0.00000 1.98246 A37 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A38 2.19054 -0.00000 -0.00000 -0.00000 -0.00000 2.19054 A39 2.08240 0.00000 0.00000 -0.00000 0.00000 2.08240 A40 2.04260 0.00000 0.00000 -0.00000 -0.00000 2.04260 A41 2.15818 -0.00000 -0.00000 0.00000 0.00000 2.15818 A42 2.13382 0.00000 0.00000 -0.00000 -0.00000 2.13382 A43 2.05497 -0.00000 -0.00000 0.00000 0.00000 2.05497 A44 2.09437 0.00000 0.00000 -0.00000 -0.00000 2.09437 A45 2.00051 -0.00000 0.00000 -0.00000 0.00000 2.00051 A46 2.07608 -0.00000 -0.00000 0.00000 0.00000 2.07608 A47 2.20659 0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11096 -0.00000 -0.00000 -0.00000 -0.00000 2.11096 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06712 0.00000 0.00000 -0.00000 0.00000 2.06712 A52 2.12195 -0.00000 -0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 -0.00000 0.00000 -0.00000 2.09411 A54 1.92752 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0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D79 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13932 0.00000 0.00000 -0.00000 -0.00000 -3.13932 D81 -0.00043 0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D84 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D85 0.00174 -0.00000 -0.00000 0.00000 0.00000 0.00175 D86 -3.13559 0.00000 0.00000 0.00000 0.00000 -3.13559 D87 3.13902 -0.00000 -0.00000 0.00000 -0.00000 3.13902 D88 0.00169 0.00000 0.00000 0.00000 0.00000 0.00169 D89 -3.04739 0.00000 0.00000 0.00000 0.00000 -3.04738 D90 0.09479 0.00000 0.00000 0.00000 0.00000 0.09479 D91 0.09870 0.00000 0.00000 0.00000 0.00000 0.09870 D92 -3.04232 0.00000 0.00000 0.00000 0.00000 -3.04231 D93 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D94 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D95 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D96 -3.14013 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-3.13984 0.00000 0.00000 -0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D116 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D117 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D118 -3.14099 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D119 3.13735 -0.00000 -0.00000 0.00000 -0.00000 3.13735 D120 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00287 D121 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D124 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.118350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709256 2.571365 2 9 0 -3.564336 -1.101392 1.742716 3 9 0 -7.000651 -1.092421 -1.427756 4 8 0 -0.861640 0.273346 -1.259778 5 7 0 -2.120108 2.033935 0.719880 6 7 0 1.546558 -1.026231 0.237132 7 7 0 -1.816567 2.732724 -0.393771 8 7 0 -3.499040 3.732975 0.722383 9 7 0 8.638082 0.955662 -1.671411 10 6 0 -1.551099 -0.214858 -0.139021 11 6 0 -0.886721 -1.567960 0.262909 12 6 0 -1.421561 0.801591 1.018304 13 6 0 -3.028170 -0.455070 -0.473509 14 6 0 -0.802797 -2.519040 -0.932069 15 6 0 0.476096 -1.389250 0.874509 16 6 0 -3.962145 -0.883091 0.470034 17 6 0 -3.505823 -0.255408 -1.770191 18 6 0 2.646861 -0.972226 1.061826 19 6 0 -5.298107 -1.104233 0.181631 20 6 0 -4.838129 -0.464444 -2.111035 21 6 0 -3.125359 2.640812 1.368315 22 6 0 2.399014 -1.310552 2.369017 23 6 0 -5.713728 -0.885736 -1.123079 24 6 0 3.941210 -0.567678 0.495449 25 6 0 -2.673276 3.739749 -0.348530 26 6 0 5.121316 -0.598873 1.252635 27 6 0 4.005422 -0.137053 -0.837311 28 6 0 6.329457 -0.207856 0.701077 29 6 0 5.208906 0.255603 -1.400076 30 6 0 6.380270 0.223318 -0.632148 31 6 0 7.625040 0.627030 -1.205569 32 1 0 -1.531937 -2.012257 1.027362 33 1 0 -0.362465 1.029549 1.164184 34 1 0 -1.834812 0.404879 1.945669 35 1 0 -0.143710 -2.105437 -1.696718 36 1 0 -1.792605 -2.678736 -1.367359 37 1 0 -0.405878 -3.486448 -0.613718 38 1 0 -1.052409 1.228942 -1.322045 39 1 0 -2.797163 0.066052 -2.525141 40 1 0 -5.986650 -1.434920 0.949955 41 1 0 -5.197077 -0.306500 -3.121718 42 1 0 -3.540245 2.262338 2.292256 43 1 0 3.081812 -1.342821 3.205993 44 1 0 -2.693214 4.502186 -1.115133 45 1 0 5.103087 -0.937937 2.283167 46 1 0 3.093028 -0.114488 -1.422628 47 1 0 7.237082 -0.236593 1.294434 48 1 0 5.248652 0.588892 -2.431710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603965 4.267252 6.291342 0.000000 5 N 5.065619 3.600314 6.181111 2.932995 0.000000 6 N 2.560129 5.328570 8.708100 3.119144 4.800218 7 N 5.924164 4.724375 6.524997 2.776759 1.349319 8 N 7.146084 4.941300 6.337888 4.780572 2.188195 9 N 9.347201 12.836929 15.774156 9.533086 11.073374 10 C 3.855029 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663269 2.955944 6.379400 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417160 2.905838 14 C 3.915618 4.097596 6.379211 2.812166 5.019345 15 C 1.747908 4.142672 7.828810 3.018103 4.299114 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249027 3.613811 3.609941 2.744413 3.655373 18 C 2.535927 6.249741 9.964284 4.387582 5.646054 19 C 6.528530 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946978 3.786419 6.064069 4.199547 1.341379 22 C 1.711330 5.999795 10.139860 5.129206 5.858985 23 C 7.487971 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627171 11.121978 5.182231 6.599874 25 C 7.065166 5.348265 6.575771 4.016011 2.087414 26 C 4.701655 8.713969 12.424580 6.547424 7.723583 27 C 4.970654 8.055292 11.063227 4.902571 6.682825 28 C 6.075740 9.988521 13.527977 7.469162 8.741918 29 C 6.288125 9.417450 12.283779 6.072193 7.833973 30 C 6.762372 10.309705 13.468972 7.269229 8.795609 31 C 8.187135 11.699656 14.728093 8.494220 10.032679 32 H 2.769454 2.339242 6.064696 3.302164 4.100263 33 H 3.272980 3.889420 7.435484 2.587782 2.072560 34 H 3.395210 2.302454 6.348842 3.352500 2.058586 35 H 4.378022 4.953634 6.936583 2.522885 5.184640 36 H 4.785777 3.911471 5.444611 3.097266 5.164599 37 H 3.825255 4.606205 7.062936 3.842026 5.932258 38 H 5.199035 4.597064 6.386038 0.976439 2.440790 39 H 6.456629 4.490666 4.496179 2.321715 3.855013 40 H 6.931663 2.570471 2.607492 5.836680 5.199619 41 H 8.349397 5.192342 2.596162 4.753846 5.450068 42 H 5.850897 3.408410 6.088293 4.873188 2.131038 43 H 2.446997 6.809607 11.099117 6.172999 6.681557 44 H 8.000513 6.350295 7.067629 4.610713 3.128576 45 H 4.433103 8.685794 12.660778 7.042559 7.965578 46 H 4.898829 7.437330 10.140943 3.976975 6.031819 47 H 6.776344 10.845250 14.520875 8.507252 9.645850 48 H 7.111680 9.897052 12.404844 6.229660 8.143665 6 7 8 9 10 6 N 0.000000 7 N 5.083147 0.000000 8 N 6.952953 2.253224 0.000000 9 N 7.606587 10.681292 12.678859 0.000000 10 C 3.224173 2.970456 4.485741 10.370041 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572238 2.424718 3.605066 10.414160 1.545752 13 C 4.664693 3.411212 4.380821 11.812137 1.533402 14 C 3.019103 5.375734 7.006756 10.087140 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552638 16 C 5.515481 4.292293 4.646096 12.912495 2.575000 17 C 5.490907 3.698249 4.703208 12.204543 2.546233 18 C 1.376119 5.980602 7.747660 6.861637 4.431536 19 C 6.845334 5.212912 5.189184 14.208952 3.864437 20 C 6.825959 4.722363 5.238295 13.557959 3.841314 21 C 6.045956 2.196891 1.322757 12.266141 3.592382 22 C 2.313537 6.461594 7.933196 7.770892 4.805642 23 C 7.387940 5.367775 5.444544 14.479844 4.329657 24 C 2.451807 6.695921 8.596769 5.392259 5.540081 25 C 6.392539 1.322913 1.352326 11.723822 4.116077 26 C 3.740693 7.870477 9.662123 4.830556 6.826808 27 C 2.826850 6.505990 8.586426 4.832317 5.600767 28 C 4.874537 8.729456 10.589143 3.508878 7.925211 29 C 4.211454 7.517050 9.613806 3.510406 6.892697 30 C 5.067721 8.575667 10.571339 2.591161 7.958755 31 C 6.462399 9.707569 11.709357 1.162439 9.276197 32 H 3.327738 4.961398 6.080312 10.932576 2.142769 33 H 2.954661 2.728084 4.164349 9.436944 2.158644 34 H 4.049794 3.300329 3.916926 11.093608 2.193285 35 H 2.785941 5.282416 7.155231 9.300045 2.825146 36 H 4.056497 5.498394 6.956218 11.049911 2.763662 37 H 3.254015 6.380949 7.966987 10.131351 3.498595 38 H 3.777759 1.925355 4.054118 9.700637 1.932045 39 H 5.262237 3.551823 4.948269 11.501526 2.706502 40 H 7.577887 6.046855 5.739959 15.048896 4.727424 41 H 7.568123 5.301549 5.829047 13.968109 4.711478 42 H 6.396388 3.225999 2.151504 12.873605 4.000539 43 H 3.357286 7.318639 8.674078 7.742366 5.824542 44 H 7.097019 2.102349 2.148838 11.886360 4.950528 45 H 4.104017 8.277763 9.912117 5.632104 7.118148 46 H 2.444923 5.767953 7.928392 5.652853 4.819298 47 H 5.841531 9.676540 11.460760 3.490059 8.904347 48 H 4.841161 7.659407 9.816092 3.492967 7.220737 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824094 4.485284 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438510 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842501 5.822605 20 C 4.739935 4.802972 2.440806 4.679234 6.165202 21 C 4.893586 2.531437 3.603643 6.108202 5.427312 22 C 3.911266 4.569722 6.185962 4.754914 2.436670 23 C 5.068174 5.084810 2.796362 5.178939 6.523634 24 C 4.935946 5.559459 7.037316 5.324588 3.581297 25 C 5.633597 3.473874 4.211659 6.558327 6.141742 26 C 6.165647 6.695181 8.331529 6.599629 4.727129 27 C 5.214503 5.811755 7.050170 5.366732 4.117581 28 C 7.356296 7.822908 9.434296 7.673187 5.973911 29 C 6.576289 7.078824 8.319435 6.637640 5.502615 30 C 7.537835 7.995433 9.434199 7.694604 6.303147 31 C 8.912041 9.317567 10.733020 9.000056 7.713592 32 H 1.094573 2.816026 2.629859 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144956 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115538 35 H 2.163581 4.177924 3.541195 1.090941 2.740126 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743809 39 H 3.754065 3.871601 2.129349 3.632915 4.938597 40 H 5.147719 5.083965 3.426217 5.620468 6.463348 41 H 5.623713 5.711581 3.426257 5.385126 7.023322 42 H 5.082384 2.871508 3.911008 6.383688 5.610267 43 H 4.945876 5.446545 7.187400 5.796313 3.496817 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352651 6.869997 8.599405 6.907757 4.857680 46 H 4.559826 5.213334 6.203699 4.604343 3.708125 47 H 8.296551 8.725031 10.418673 8.649078 6.871382 48 H 7.039587 7.512627 8.569141 6.966219 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810996 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731624 4.287547 6.816634 4.489367 4.968105 22 C 6.652308 7.287899 1.372822 8.004555 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909687 7.790311 1.469619 9.260203 9.158669 25 C 4.868457 4.321519 7.245389 5.534886 5.046607 26 C 9.121541 9.147840 2.509727 10.486507 10.512987 27 C 8.108504 7.569879 2.479904 9.409003 8.940803 28 C 10.316317 10.141112 3.778348 11.673627 11.519062 29 C 9.428792 8.737541 3.759335 10.712063 10.097864 30 C 10.459660 9.962889 4.270505 11.781728 11.336340 31 C 11.804701 11.180054 5.699207 13.112182 12.543594 32 H 2.737068 3.848253 4.306414 3.965326 4.814163 33 H 4.134940 4.488025 3.615746 5.466169 5.743748 34 H 2.891697 4.127453 4.771057 4.169372 5.121765 35 H 4.557344 3.838204 4.084240 5.576595 4.990199 36 H 3.362626 2.994981 5.340597 4.143305 3.838145 37 H 4.538614 4.624577 4.295110 5.499222 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149059 40 H 2.152548 3.865870 8.646625 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659538 4.779509 7.089192 4.344953 5.339364 43 H 7.570611 8.327173 2.219003 8.912168 9.579551 44 H 5.755358 4.870742 7.951398 6.316566 5.500899 45 H 9.244939 9.539858 2.743337 10.612679 10.879383 46 H 7.344956 6.609500 2.665950 8.600255 7.968665 47 H 11.248123 11.171494 4.654609 12.614361 12.548301 48 H 9.768604 8.819936 4.627223 10.996834 10.146699 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034207 8.842612 0.000000 24 C 7.809782 2.537811 9.794826 0.000000 25 C 2.087964 7.656287 5.589220 7.938366 0.000000 26 C 8.860959 3.027165 11.096148 1.402481 9.063280 27 C 7.964255 3.773352 9.752131 1.402074 7.737798 28 C 9.897154 4.409801 12.199400 2.423938 9.886074 29 C 9.100175 4.955240 10.985596 2.424430 8.681810 30 C 10.010150 5.216335 12.154662 2.801100 9.716606 31 C 11.236159 6.621422 13.424530 4.229821 10.792537 32 H 4.930141 4.212458 4.835372 5.685515 6.023396 33 H 3.204906 3.814899 6.126655 4.638961 3.869540 34 H 2.645420 4.587724 5.111642 6.034189 4.133730 35 H 6.388390 4.860811 5.730779 4.884350 6.510185 36 H 6.128436 5.779455 4.318533 6.387743 6.558242 37 H 6.990518 4.636663 5.932658 5.352256 7.578215 38 H 3.678116 5.655553 5.122436 5.609577 3.143103 39 H 4.679327 7.269668 3.373134 7.411562 4.271889 40 H 4.997360 8.505796 2.161842 9.976026 6.280264 41 H 5.756653 9.426392 2.144062 9.831602 5.516544 42 H 1.081221 6.931539 5.128246 8.198151 3.147717 43 H 7.601011 1.080640 9.813833 2.947279 8.460980 44 H 3.133524 8.476910 6.176833 8.503709 1.081383 45 H 9.019519 2.730975 11.340579 2.164020 9.448725 46 H 7.351828 4.035938 8.845536 2.145650 7.018482 47 H 10.754771 5.070998 13.190498 3.407457 10.803973 48 H 9.422028 5.897059 11.138259 3.408126 8.776359 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136427 8.072412 7.514959 8.387776 33 H 5.721140 4.944227 6.821104 6.181796 7.024336 34 H 7.062261 6.492072 8.281288 7.799376 8.611950 35 H 6.220042 4.672088 7.159059 5.857731 7.008475 36 H 7.680658 6.352812 8.737938 7.591612 8.703926 37 H 6.509319 5.543284 7.605431 6.793166 7.733983 38 H 6.934318 5.261422 7.787769 6.336998 7.532061 39 H 8.798638 7.011789 9.683940 8.086955 9.371949 40 H 11.143497 10.233293 12.379585 11.563780 12.577501 41 H 11.211141 9.483312 12.144318 10.562409 11.853844 42 H 9.180958 8.514010 10.297802 9.706078 10.541649 43 H 2.920384 4.319171 4.255577 5.319338 5.297540 44 H 9.627773 8.153002 10.338844 8.975420 10.043411 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341342 3.261743 0.000000 34 H 9.973387 2.603376 1.780094 0.000000 35 H 8.249914 3.058834 4.249794 4.735873 0.000000 36 H 9.982299 2.499366 4.712259 4.526214 1.776515 37 H 9.042490 2.476770 4.853560 4.871831 1.774490 38 H 8.699079 4.031753 2.587879 3.459652 3.476232 39 H 10.520374 4.305861 4.524069 4.585745 3.527387 40 H 13.934706 4.492637 6.144181 4.649093 6.449374 41 H 12.998068 5.792902 6.597534 6.122849 5.550073 42 H 11.814084 4.889317 3.590348 2.545345 6.820984 43 H 6.631975 5.145994 4.654048 5.368060 5.917951 44 H 11.022312 6.955344 4.763075 5.185874 7.106257 45 H 4.580463 6.837745 5.915689 7.074709 6.688155 46 H 4.597401 5.567250 4.465518 5.991558 3.809918 47 H 2.673269 8.950977 7.705400 9.117832 8.180199 48 H 2.674341 8.044099 6.679017 8.328911 6.072659 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977422 4.811926 0.000000 39 H 3.143796 4.689567 2.417420 0.000000 40 H 4.950458 6.148078 6.050198 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392279 7.163622 4.507817 5.346321 4.632104 43 H 6.816169 5.599045 6.648975 8.330256 9.345331 44 H 7.241571 8.324758 3.667313 4.655987 7.096516 45 H 7.994203 6.725737 7.455404 9.302783 11.180641 46 H 5.517955 4.926133 4.358849 5.995204 9.476985 47 H 9.725454 8.521586 8.815294 10.740895 13.282385 48 H 7.835147 7.203277 6.429959 8.063326 11.906447 41 42 43 44 45 41 H 0.000000 42 H 6.217325 0.000000 43 H 10.471575 7.594980 0.000000 44 H 5.780931 4.164694 9.283704 0.000000 45 H 11.649243 9.216780 2.258559 10.095825 0.000000 46 H 8.464609 7.965549 4.788847 7.408699 4.295500 47 H 13.195286 11.108154 4.705748 11.263783 2.454263 48 H 10.506716 10.117360 6.341167 8.951004 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758246 0.0626000 0.0597058 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7317048843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115841.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3078 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 41. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1474 487. Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000473 -0.000002330 -0.000001600 2 9 0.000000338 -0.000001743 -0.000000352 3 9 -0.000000133 0.000000996 0.000000280 4 8 -0.000000253 0.000001118 0.000000461 5 7 0.000000292 -0.000000753 0.000001924 6 7 0.000000138 -0.000000127 -0.000001067 7 7 -0.000000369 0.000000322 0.000002959 8 7 -0.000000099 -0.000000562 0.000003920 9 7 -0.000000227 0.000001905 -0.000000517 10 6 0.000000093 0.000000097 0.000000120 11 6 0.000000137 -0.000000287 -0.000001178 12 6 0.000000105 -0.000000956 0.000001072 13 6 0.000000016 0.000000306 0.000000109 14 6 -0.000000037 0.000000779 -0.000002075 15 6 0.000000173 -0.000000819 -0.000001248 16 6 0.000000120 -0.000000661 0.000000155 17 6 -0.000000376 0.000001445 0.000000285 18 6 0.000000242 -0.000000860 -0.000001230 19 6 0.000000005 -0.000000408 -0.000000057 20 6 -0.000000305 0.000001688 0.000000502 21 6 0.000000070 -0.000001453 0.000003123 22 6 0.000000476 -0.000002057 -0.000001573 23 6 -0.000000200 0.000000779 0.000000088 24 6 0.000000053 -0.000000299 -0.000001128 25 6 -0.000000051 -0.000000052 0.000003931 26 6 0.000000191 -0.000000925 -0.000001314 27 6 -0.000000094 0.000000880 -0.000000676 28 6 0.000000162 -0.000000329 -0.000001228 29 6 -0.000000197 0.000001442 -0.000000498 30 6 -0.000000028 0.000000862 -0.000000840 31 6 -0.000000496 0.000001293 -0.000000485 32 1 0.000000226 -0.000001016 -0.000001478 33 1 0.000000128 -0.000001104 0.000001068 34 1 0.000000286 -0.000001885 0.000000785 35 1 -0.000000191 0.000001520 -0.000001803 36 1 -0.000000132 0.000001147 -0.000002056 37 1 0.000000040 0.000000523 -0.000003006 38 1 -0.000000265 0.000001092 0.000001385 39 1 -0.000000419 0.000002142 0.000000629 40 1 0.000000211 -0.000001131 -0.000000212 41 1 -0.000000492 0.000002587 0.000000695 42 1 0.000000221 -0.000002282 0.000002843 43 1 0.000000578 -0.000002797 -0.000001649 44 1 -0.000000391 0.000000881 0.000004620 45 1 0.000000418 -0.000001866 -0.000001600 46 1 -0.000000211 0.000001388 -0.000000530 47 1 0.000000205 -0.000000878 -0.000001322 48 1 -0.000000432 0.000002388 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004620 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000045 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= -7.73D-12 DEPred=-5.12D-12 R= 1.51D+00 Trust test= 1.51D+00 RLast= 8.85D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00129 0.00193 0.00328 0.00369 0.00565 Eigenvalues --- 0.00631 0.00948 0.01263 0.01492 0.01636 Eigenvalues --- 0.01837 0.01949 0.01988 0.02074 0.02086 Eigenvalues --- 0.02135 0.02147 0.02163 0.02177 0.02198 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02252 Eigenvalues --- 0.02268 0.02278 0.02305 0.02327 0.02457 Eigenvalues --- 0.02519 0.02618 0.02834 0.02908 0.03866 Eigenvalues --- 0.04839 0.04933 0.05221 0.05522 0.05623 Eigenvalues --- 0.05694 0.05867 0.06089 0.06620 0.06732 Eigenvalues --- 0.07475 0.08043 0.08376 0.09360 0.12420 Eigenvalues --- 0.14185 0.14415 0.15864 0.15984 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16035 Eigenvalues --- 0.16070 0.16088 0.16128 0.17003 0.17118 Eigenvalues --- 0.17676 0.18953 0.20455 0.21929 0.22384 Eigenvalues --- 0.22734 0.23242 0.23522 0.23975 0.24304 Eigenvalues --- 0.24504 0.24706 0.24944 0.25018 0.25124 Eigenvalues --- 0.25458 0.25756 0.25807 0.26596 0.27487 Eigenvalues --- 0.28690 0.29266 0.29853 0.30562 0.31925 Eigenvalues --- 0.32446 0.32880 0.34336 0.34457 0.34468 Eigenvalues --- 0.34501 0.34657 0.34787 0.35224 0.35390 Eigenvalues --- 0.35405 0.35431 0.35495 0.35507 0.35559 Eigenvalues --- 0.35631 0.35690 0.35882 0.36031 0.36179 Eigenvalues --- 0.36887 0.41501 0.42273 0.42575 0.42746 Eigenvalues --- 0.42976 0.44963 0.45507 0.45764 0.46483 Eigenvalues --- 0.46797 0.47394 0.47648 0.47808 0.48142 Eigenvalues --- 0.48866 0.49088 0.49854 0.50735 0.52795 Eigenvalues --- 0.53432 0.54822 0.56302 0.57208 0.61716 Eigenvalues --- 0.65512 0.66215 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.50284319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83724 0.16276 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30307 -0.00000 -0.00000 -0.00000 -0.00000 3.30307 R2 3.23394 0.00000 -0.00000 0.00000 0.00000 3.23394 R3 2.55332 -0.00000 -0.00000 -0.00000 -0.00000 2.55332 R4 2.52949 -0.00000 0.00000 -0.00000 -0.00000 2.52949 R5 2.65222 -0.00000 -0.00000 -0.00000 -0.00000 2.65222 R6 1.84520 -0.00000 -0.00000 -0.00000 -0.00000 1.84520 R7 2.54984 -0.00000 0.00000 -0.00000 -0.00000 2.54984 R8 2.73567 -0.00000 -0.00000 -0.00000 -0.00000 2.73567 R9 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R10 2.45222 0.00000 0.00000 0.00000 0.00000 2.45222 R11 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R12 2.49994 -0.00000 -0.00000 -0.00000 -0.00000 2.49994 R13 2.49965 0.00000 0.00000 0.00000 0.00000 2.49965 R14 2.55553 0.00000 -0.00000 -0.00000 -0.00000 2.55552 R15 2.19669 0.00000 -0.00000 0.00000 0.00000 2.19669 R16 2.94811 -0.00000 -0.00000 -0.00000 -0.00000 2.94811 R17 2.92105 -0.00000 -0.00000 -0.00000 -0.00000 2.92105 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89046 0.00000 0.00000 0.00000 0.00000 2.89046 R20 2.84293 -0.00000 0.00000 0.00000 0.00000 2.84293 R21 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 R22 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R23 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R24 2.63600 0.00000 0.00000 0.00000 0.00000 2.63601 R25 2.63846 0.00000 -0.00000 -0.00000 -0.00000 2.63846 R26 2.06158 0.00000 -0.00000 0.00000 0.00000 2.06158 R27 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R28 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R29 2.61635 0.00000 -0.00000 -0.00000 -0.00000 2.61635 R30 2.62863 -0.00000 0.00000 0.00000 0.00000 2.62863 R31 2.04884 -0.00000 -0.00000 -0.00000 -0.00000 2.04884 R32 2.59426 -0.00000 0.00000 0.00000 0.00000 2.59426 R33 2.77718 -0.00000 0.00000 -0.00000 -0.00000 2.77718 R34 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R35 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R36 2.61863 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 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 2.04211 -0.00000 -0.00000 -0.00000 -0.00000 2.04211 R40 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R41 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R42 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R43 2.61624 0.00000 0.00000 0.00000 0.00000 2.61624 R44 2.05041 0.00000 -0.00000 -0.00000 -0.00000 2.05041 R45 2.61798 -0.00000 0.00000 -0.00000 -0.00000 2.61798 R46 2.04891 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R47 2.64965 -0.00000 0.00000 -0.00000 -0.00000 2.64965 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69989 -0.00000 0.00000 -0.00000 -0.00000 2.69989 A1 1.56303 -0.00000 0.00000 0.00000 0.00000 1.56303 A2 1.87064 -0.00000 -0.00000 -0.00000 -0.00000 1.87064 A3 2.09722 0.00000 -0.00000 -0.00000 -0.00000 2.09722 A4 1.91056 0.00000 0.00000 0.00000 0.00000 1.91056 A5 2.27458 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95649 -0.00000 0.00000 -0.00000 -0.00000 1.95649 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79091 -0.00000 0.00000 -0.00000 -0.00000 1.79091 A9 1.87364 0.00000 0.00000 0.00000 0.00000 1.87364 A10 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A11 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90768 0.00000 -0.00000 -0.00000 -0.00000 1.90768 A14 1.92523 -0.00000 -0.00000 -0.00000 -0.00000 1.92523 A15 1.94056 0.00000 0.00000 0.00000 0.00000 1.94056 A16 1.96870 -0.00000 0.00000 0.00000 0.00000 1.96870 A17 1.85559 0.00000 -0.00000 -0.00000 -0.00000 1.85559 A18 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A19 1.90242 -0.00000 -0.00000 -0.00000 -0.00000 1.90242 A20 1.87368 0.00000 -0.00000 -0.00000 -0.00000 1.87368 A21 1.94442 0.00000 0.00000 0.00000 0.00000 1.94442 A22 1.89389 -0.00000 -0.00000 0.00000 0.00000 1.89389 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89467 -0.00000 -0.00000 -0.00000 -0.00000 1.89467 A25 1.94539 0.00000 -0.00000 -0.00000 -0.00000 1.94538 A26 1.90676 0.00000 0.00000 0.00000 0.00000 1.90676 A27 2.14776 -0.00000 -0.00000 0.00000 0.00000 2.14776 A28 2.10566 0.00000 0.00000 -0.00000 -0.00000 2.10566 A29 2.02976 0.00000 0.00000 0.00000 0.00000 2.02976 A30 1.92303 -0.00000 -0.00000 -0.00000 -0.00000 1.92303 A31 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A32 1.92059 -0.00000 -0.00000 -0.00000 -0.00000 1.92059 A33 1.90007 0.00000 -0.00000 -0.00000 -0.00000 1.90007 A34 1.89684 0.00000 0.00000 0.00000 0.00000 1.89684 A35 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A36 1.98246 -0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.10991 -0.00000 -0.00000 -0.00000 -0.00000 2.10991 A38 2.19054 0.00000 0.00000 0.00000 0.00000 2.19054 A39 2.08240 0.00000 -0.00000 0.00000 0.00000 2.08240 A40 2.04260 0.00000 0.00000 0.00000 0.00000 2.04261 A41 2.15818 -0.00000 -0.00000 -0.00000 -0.00000 2.15818 A42 2.13382 0.00000 0.00000 0.00000 0.00000 2.13382 A43 2.05497 -0.00000 -0.00000 -0.00000 -0.00000 2.05497 A44 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A45 2.00051 0.00000 -0.00000 0.00000 0.00000 2.00051 A46 2.07608 0.00000 -0.00000 -0.00000 -0.00000 2.07608 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20659 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11096 -0.00000 0.00000 0.00000 0.00000 2.11096 A50 2.12337 0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06712 0.00000 -0.00000 -0.00000 -0.00000 2.06712 A52 2.12195 -0.00000 -0.00000 0.00000 0.00000 2.12195 A53 2.09411 -0.00000 0.00000 -0.00000 -0.00000 2.09411 A54 1.92752 -0.00000 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1.13650 -0.00000 -0.00000 -0.00000 -0.00000 1.13650 D44 -0.96442 -0.00000 -0.00000 -0.00000 -0.00000 -0.96442 D45 -0.95673 -0.00000 -0.00000 -0.00000 -0.00000 -0.95674 D46 -3.04116 0.00000 -0.00000 -0.00000 -0.00000 -3.04116 D47 1.14110 0.00000 -0.00000 -0.00000 -0.00000 1.14110 D48 -3.09023 0.00000 0.00000 -0.00000 -0.00000 -3.09023 D49 0.05674 0.00000 -0.00000 -0.00000 -0.00000 0.05674 D50 1.13268 -0.00000 -0.00000 -0.00000 -0.00000 1.13268 D51 -2.00353 -0.00000 -0.00000 -0.00000 -0.00000 -2.00353 D52 -0.97995 0.00000 0.00000 0.00000 0.00000 -0.97995 D53 2.16702 0.00000 -0.00000 0.00000 0.00000 2.16702 D54 1.12570 -0.00000 0.00000 0.00000 0.00000 1.12570 D55 -0.97618 -0.00000 0.00000 0.00000 0.00000 -0.97618 D56 -3.06617 -0.00000 0.00000 0.00000 0.00000 -3.06616 D57 -1.06771 0.00000 0.00000 0.00000 0.00000 -1.06771 D58 3.11360 0.00000 0.00000 0.00000 0.00000 3.11360 D59 1.02361 0.00000 0.00000 0.00000 0.00000 1.02362 D60 -3.11752 -0.00000 0.00000 0.00000 0.00000 -3.11752 D61 1.06379 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0.00000 0.00000 0.00216 D80 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D81 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D84 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D85 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D86 -3.13559 0.00000 -0.00000 -0.00000 -0.00000 -3.13559 D87 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D88 0.00169 -0.00000 -0.00000 -0.00000 -0.00000 0.00168 D89 -3.04738 -0.00000 -0.00000 -0.00001 -0.00001 -3.04739 D90 0.09479 -0.00000 -0.00000 -0.00001 -0.00001 0.09478 D91 0.09870 -0.00000 -0.00000 -0.00001 -0.00001 0.09869 D92 -3.04231 -0.00000 -0.00000 -0.00000 -0.00001 -3.04232 D93 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D94 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D95 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D96 -3.14013 -0.00000 0.00000 0.00000 0.00000 -3.14013 D97 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D100 3.13818 0.00000 -0.00000 -0.00000 -0.00000 3.13818 D101 -3.13667 0.00000 -0.00000 0.00000 0.00000 -3.13667 D102 0.01224 0.00000 -0.00000 0.00000 0.00000 0.01224 D103 0.00435 0.00000 -0.00000 0.00000 0.00000 0.00435 D104 -3.12993 -0.00000 -0.00000 -0.00000 -0.00000 -3.12993 D105 3.13753 -0.00000 0.00000 -0.00000 -0.00000 3.13753 D106 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D107 -0.00350 -0.00000 0.00000 -0.00000 0.00000 -0.00350 D108 3.14009 -0.00000 0.00000 0.00000 0.00000 3.14009 D109 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D110 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D111 3.13215 0.00000 0.00000 0.00000 0.00000 3.13215 D112 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D113 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D114 -3.13984 -0.00000 -0.00000 0.00000 0.00000 -3.13984 D115 3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14012 D116 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D117 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D118 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D119 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D120 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D121 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D124 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.031409D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7479 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7113 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3512 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3386 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4035 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9764 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3493 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4477 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3414 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2977 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3761 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3229 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3228 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3523 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1624 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5601 -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) 1.5044 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0946 -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) 1.3949 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3962 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0909 -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) 1.0806 -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) 1.3845 -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) 1.4021 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.401 -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) 89.555 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1798 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.162 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4669 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.324 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0986 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7275 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6114 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3515 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1462 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7015 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9837 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.302 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3073 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1857 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.7983 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3174 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9847 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.0007 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3542 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.4073 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.512 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5933 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5565 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4623 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2491 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0574 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6453 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2966 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.1815 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6275 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0418 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.866 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6812 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.392 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5866 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8892 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.5087 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3126 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0327 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6548 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2588 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.7409 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9984 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.621 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9505 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.428 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3906 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9492 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6602 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4373 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.579 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9836 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4389 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8394 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7202 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1374 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7547 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1075 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5556 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.483 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9613 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7961 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4207 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7831 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7529 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6278 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6187 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8579 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3703 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.7705 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8621 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7512 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3866 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8209 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.315 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8638 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8097 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3438 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8464 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8658 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0062 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1279 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9653 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9804 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3743 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.0154 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2525 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.527 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.6431 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.4675 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.129 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 177.8053 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0538 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.7002 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.7549 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.1527 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 120.5187 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -120.0261 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.9337 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.3549 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.9397 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -177.8048 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.6104 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3829 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.9503 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1846 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5877 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2656 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.9751 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4791 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9561 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4706 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8265 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.4572 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.6344 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.9665 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.0938 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.0022 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.3969 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.6647 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.2436 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.8445 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 67.018 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.4107 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.7848 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.4545 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 65.1167 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.2573 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.817 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.2457 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.3802 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.0574 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.2509 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.898 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.7937 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.147 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.1613 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.4979 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9307 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.6783 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.175 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.3964 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.6489 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6205 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9509 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7966 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.42 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.1099 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.83 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.6401 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.3658 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.1043 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0129 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9764 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6913 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2723 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9304 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4214 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2186 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2904 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8404 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1661 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1239 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8696 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0244 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9661 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4738 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4678 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0999 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.6559 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8523 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0965 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -174.6026 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 5.4307 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 5.6547 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -174.312 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9994 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0906 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0072 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.916 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9539 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1381 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1034 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8046 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7178 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.7013 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2491 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.3318 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7672 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1186 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.2005 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9137 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1283 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9289 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.4592 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3414 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0319 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8996 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9158 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0156 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0446 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9658 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7568 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1643 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0925 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9864 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9757 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0546 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709256 2.571365 2 9 0 -3.564336 -1.101392 1.742716 3 9 0 -7.000651 -1.092421 -1.427756 4 8 0 -0.861640 0.273346 -1.259778 5 7 0 -2.120108 2.033935 0.719880 6 7 0 1.546558 -1.026231 0.237132 7 7 0 -1.816567 2.732724 -0.393771 8 7 0 -3.499040 3.732975 0.722383 9 7 0 8.638082 0.955662 -1.671411 10 6 0 -1.551099 -0.214858 -0.139021 11 6 0 -0.886721 -1.567960 0.262909 12 6 0 -1.421561 0.801591 1.018304 13 6 0 -3.028170 -0.455070 -0.473509 14 6 0 -0.802797 -2.519040 -0.932069 15 6 0 0.476096 -1.389250 0.874509 16 6 0 -3.962145 -0.883091 0.470034 17 6 0 -3.505823 -0.255408 -1.770191 18 6 0 2.646861 -0.972226 1.061826 19 6 0 -5.298107 -1.104233 0.181631 20 6 0 -4.838129 -0.464444 -2.111035 21 6 0 -3.125359 2.640812 1.368315 22 6 0 2.399014 -1.310552 2.369017 23 6 0 -5.713728 -0.885736 -1.123079 24 6 0 3.941210 -0.567678 0.495449 25 6 0 -2.673276 3.739749 -0.348530 26 6 0 5.121316 -0.598873 1.252635 27 6 0 4.005422 -0.137053 -0.837311 28 6 0 6.329457 -0.207856 0.701077 29 6 0 5.208906 0.255603 -1.400076 30 6 0 6.380270 0.223318 -0.632148 31 6 0 7.625040 0.627030 -1.205569 32 1 0 -1.531937 -2.012257 1.027362 33 1 0 -0.362465 1.029549 1.164184 34 1 0 -1.834812 0.404879 1.945669 35 1 0 -0.143710 -2.105437 -1.696718 36 1 0 -1.792605 -2.678736 -1.367359 37 1 0 -0.405878 -3.486448 -0.613718 38 1 0 -1.052409 1.228942 -1.322045 39 1 0 -2.797163 0.066052 -2.525141 40 1 0 -5.986650 -1.434920 0.949955 41 1 0 -5.197077 -0.306500 -3.121718 42 1 0 -3.540245 2.262338 2.292256 43 1 0 3.081812 -1.342821 3.205993 44 1 0 -2.693214 4.502186 -1.115133 45 1 0 5.103087 -0.937937 2.283167 46 1 0 3.093028 -0.114488 -1.422628 47 1 0 7.237082 -0.236593 1.294434 48 1 0 5.248652 0.588892 -2.431710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432250 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603965 4.267252 6.291342 0.000000 5 N 5.065619 3.600314 6.181111 2.932995 0.000000 6 N 2.560129 5.328570 8.708100 3.119144 4.800218 7 N 5.924164 4.724375 6.524997 2.776759 1.349319 8 N 7.146084 4.941300 6.337888 4.780572 2.188195 9 N 9.347201 12.836929 15.774156 9.533086 11.073374 10 C 3.855029 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663269 2.955944 6.379400 2.404623 1.447652 13 C 5.009699 2.369991 4.134902 2.417160 2.905838 14 C 3.915618 4.097596 6.379211 2.812166 5.019345 15 C 1.747908 4.142672 7.828810 3.018103 4.299114 16 C 5.222581 1.351158 3.588586 3.733996 3.458983 17 C 6.249027 3.613811 3.609941 2.744413 3.655373 18 C 2.535927 6.249741 9.964284 4.387582 5.646054 19 C 6.528530 2.333015 2.342845 4.863911 4.498609 20 C 7.393881 4.108485 2.353237 4.132969 4.652269 21 C 5.946978 3.786419 6.064069 4.199547 1.341379 22 C 1.711330 5.999795 10.139860 5.129206 5.858985 23 C 7.487971 3.588757 1.338551 4.990482 4.983480 24 C 3.976784 7.627171 11.121978 5.182231 6.599874 25 C 7.065166 5.348265 6.575771 4.016011 2.087414 26 C 4.701655 8.713969 12.424580 6.547424 7.723583 27 C 4.970654 8.055292 11.063227 4.902571 6.682825 28 C 6.075740 9.988521 13.527977 7.469162 8.741918 29 C 6.288125 9.417450 12.283779 6.072193 7.833973 30 C 6.762372 10.309705 13.468972 7.269229 8.795609 31 C 8.187135 11.699656 14.728093 8.494220 10.032679 32 H 2.769454 2.339242 6.064696 3.302164 4.100263 33 H 3.272980 3.889420 7.435484 2.587782 2.072560 34 H 3.395210 2.302454 6.348842 3.352500 2.058586 35 H 4.378022 4.953634 6.936583 2.522885 5.184640 36 H 4.785777 3.911471 5.444611 3.097266 5.164599 37 H 3.825255 4.606205 7.062936 3.842026 5.932258 38 H 5.199035 4.597064 6.386038 0.976439 2.440790 39 H 6.456629 4.490666 4.496179 2.321715 3.855013 40 H 6.931663 2.570471 2.607492 5.836680 5.199619 41 H 8.349397 5.192342 2.596162 4.753846 5.450068 42 H 5.850897 3.408410 6.088293 4.873188 2.131038 43 H 2.446997 6.809607 11.099117 6.172999 6.681557 44 H 8.000513 6.350295 7.067629 4.610713 3.128576 45 H 4.433103 8.685794 12.660778 7.042559 7.965578 46 H 4.898829 7.437330 10.140943 3.976975 6.031819 47 H 6.776344 10.845250 14.520875 8.507252 9.645850 48 H 7.111680 9.897052 12.404844 6.229660 8.143665 6 7 8 9 10 6 N 0.000000 7 N 5.083147 0.000000 8 N 6.952953 2.253224 0.000000 9 N 7.606587 10.681292 12.678859 0.000000 10 C 3.224173 2.970456 4.485741 10.370041 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572238 2.424718 3.605066 10.414160 1.545752 13 C 4.664693 3.411212 4.380821 11.812137 1.533402 14 C 3.019103 5.375734 7.006756 10.087140 2.549144 15 C 1.297660 4.884209 6.485525 8.865571 2.552638 16 C 5.515481 4.292293 4.646096 12.912495 2.575000 17 C 5.490907 3.698249 4.703208 12.204543 2.546233 18 C 1.376119 5.980602 7.747660 6.861637 4.431536 19 C 6.845334 5.212912 5.189184 14.208952 3.864437 20 C 6.825959 4.722363 5.238295 13.557959 3.841314 21 C 6.045956 2.196891 1.322757 12.266141 3.592382 22 C 2.313537 6.461594 7.933196 7.770892 4.805642 23 C 7.387940 5.367775 5.444544 14.479844 4.329657 24 C 2.451807 6.695921 8.596769 5.392259 5.540081 25 C 6.392539 1.322913 1.352326 11.723822 4.116077 26 C 3.740693 7.870477 9.662123 4.830556 6.826808 27 C 2.826850 6.505990 8.586426 4.832317 5.600767 28 C 4.874537 8.729456 10.589143 3.508878 7.925211 29 C 4.211454 7.517050 9.613806 3.510406 6.892697 30 C 5.067721 8.575667 10.571339 2.591161 7.958755 31 C 6.462399 9.707569 11.709357 1.162439 9.276197 32 H 3.327738 4.961398 6.080312 10.932576 2.142769 33 H 2.954661 2.728084 4.164349 9.436944 2.158644 34 H 4.049794 3.300329 3.916926 11.093608 2.193285 35 H 2.785941 5.282416 7.155231 9.300045 2.825146 36 H 4.056497 5.498394 6.956218 11.049911 2.763662 37 H 3.254015 6.380949 7.966987 10.131351 3.498595 38 H 3.777759 1.925355 4.054118 9.700637 1.932045 39 H 5.262237 3.551823 4.948269 11.501526 2.706502 40 H 7.577887 6.046855 5.739959 15.048896 4.727424 41 H 7.568123 5.301549 5.829047 13.968109 4.711478 42 H 6.396388 3.225999 2.151504 12.873605 4.000539 43 H 3.357286 7.318639 8.674078 7.742366 5.824542 44 H 7.097019 2.102349 2.148838 11.886360 4.950528 45 H 4.104017 8.277763 9.912117 5.632104 7.118148 46 H 2.444923 5.767953 7.928392 5.652853 4.819298 47 H 5.841531 9.676540 11.460760 3.490059 8.904347 48 H 4.841161 7.659407 9.816092 3.492967 7.220737 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527032 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901992 3.869072 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824094 4.485284 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438510 5.901752 4.274155 2.218382 19 C 4.436438 4.399977 2.450151 4.842501 5.822605 20 C 4.739935 4.802972 2.440806 4.679234 6.165202 21 C 4.893586 2.531437 3.603643 6.108202 5.427312 22 C 3.911266 4.569722 6.185962 4.754914 2.436670 23 C 5.068174 5.084810 2.796362 5.178939 6.523634 24 C 4.935946 5.559459 7.037316 5.324588 3.581297 25 C 5.633597 3.473874 4.211659 6.558327 6.141742 26 C 6.165647 6.695181 8.331529 6.599629 4.727129 27 C 5.214503 5.811755 7.050170 5.366732 4.117581 28 C 7.356296 7.822908 9.434296 7.673187 5.973911 29 C 6.576289 7.078824 8.319435 6.637640 5.502615 30 C 7.537835 7.995433 9.434199 7.694604 6.303147 31 C 8.912041 9.317567 10.733020 9.000056 7.713592 32 H 1.094573 2.816026 2.629859 2.151243 2.108007 33 H 2.798963 1.093128 3.462963 4.144956 2.576370 34 H 2.760915 1.090029 2.831260 4.230335 3.115538 35 H 2.163581 4.177924 3.541195 1.090941 2.740126 36 H 2.170765 4.235768 2.696345 1.093023 3.440312 37 H 2.163395 4.699189 4.010652 1.093055 2.718627 38 H 3.219036 2.407516 2.731216 3.776474 3.743809 39 H 3.754065 3.871601 2.129349 3.632915 4.938597 40 H 5.147719 5.083965 3.426217 5.620468 6.463348 41 H 5.623713 5.711581 3.426257 5.385126 7.023322 42 H 5.082384 2.871508 3.911008 6.383688 5.610267 43 H 4.945876 5.446545 7.187400 5.796313 3.496817 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352651 6.869997 8.599405 6.907757 4.857680 46 H 4.559826 5.213334 6.203699 4.604343 3.708125 47 H 8.296551 8.725031 10.418673 8.649078 6.871382 48 H 7.039587 7.512627 8.569141 6.966219 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810996 0.000000 19 C 1.384513 2.782517 7.994666 0.000000 20 C 2.757631 1.391011 8.145549 2.424299 0.000000 21 C 3.731624 4.287547 6.816634 4.489367 4.968105 22 C 6.652308 7.287899 1.372822 8.004555 8.553537 23 C 2.367712 2.385564 8.641802 1.386632 1.385719 24 C 7.909687 7.790311 1.469619 9.260203 9.158669 25 C 4.868457 4.321519 7.245389 5.534886 5.046607 26 C 9.121541 9.147840 2.509727 10.486507 10.512987 27 C 8.108504 7.569879 2.479904 9.409003 8.940803 28 C 10.316317 10.141112 3.778348 11.673627 11.519062 29 C 9.428792 8.737541 3.759335 10.712063 10.097864 30 C 10.459660 9.962889 4.270505 11.781728 11.336340 31 C 11.804701 11.180054 5.699207 13.112182 12.543594 32 H 2.737068 3.848253 4.306414 3.965326 4.814163 33 H 4.134940 4.488025 3.615746 5.466169 5.743748 34 H 2.891697 4.127453 4.771057 4.169372 5.121765 35 H 4.557344 3.838204 4.084240 5.576595 4.990199 36 H 3.362626 2.994981 5.340597 4.143305 3.838145 37 H 4.538614 4.624577 4.295110 5.499222 5.569499 38 H 4.017312 2.902304 4.920627 5.072544 4.221580 39 H 3.350989 1.084197 6.601647 3.866640 2.149059 40 H 2.152548 3.865870 8.646625 1.083406 3.410364 41 H 3.841639 2.165542 8.914740 3.399809 1.084098 42 H 3.659538 4.779509 7.089192 4.344953 5.339364 43 H 7.570611 8.327173 2.219003 8.912168 9.579551 44 H 5.755358 4.870742 7.951398 6.316566 5.500899 45 H 9.244939 9.539858 2.743337 10.612679 10.879383 46 H 7.344956 6.609500 2.665950 8.600255 7.968665 47 H 11.248123 11.171494 4.654609 12.614361 12.548301 48 H 9.768604 8.819936 4.627223 10.996834 10.146699 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034207 8.842612 0.000000 24 C 7.809782 2.537811 9.794826 0.000000 25 C 2.087964 7.656287 5.589220 7.938366 0.000000 26 C 8.860959 3.027165 11.096148 1.402481 9.063280 27 C 7.964255 3.773352 9.752131 1.402074 7.737798 28 C 9.897154 4.409801 12.199400 2.423938 9.886074 29 C 9.100175 4.955240 10.985596 2.424430 8.681810 30 C 10.010150 5.216335 12.154662 2.801100 9.716606 31 C 11.236159 6.621422 13.424530 4.229821 10.792537 32 H 4.930141 4.212458 4.835372 5.685515 6.023396 33 H 3.204906 3.814899 6.126655 4.638961 3.869540 34 H 2.645420 4.587724 5.111642 6.034189 4.133730 35 H 6.388390 4.860811 5.730779 4.884350 6.510185 36 H 6.128436 5.779455 4.318533 6.387743 6.558242 37 H 6.990518 4.636663 5.932658 5.352256 7.578215 38 H 3.678116 5.655553 5.122436 5.609577 3.143103 39 H 4.679327 7.269668 3.373134 7.411562 4.271889 40 H 4.997360 8.505796 2.161842 9.976026 6.280264 41 H 5.756653 9.426392 2.144062 9.831602 5.516544 42 H 1.081221 6.931539 5.128246 8.198151 3.147717 43 H 7.601011 1.080640 9.813833 2.947279 8.460980 44 H 3.133524 8.476910 6.176833 8.503709 1.081383 45 H 9.019519 2.730975 11.340579 2.164020 9.448725 46 H 7.351828 4.035938 8.845536 2.145650 7.018482 47 H 10.754771 5.070998 13.190498 3.407457 10.803973 48 H 9.422028 5.897059 11.138259 3.408126 8.776359 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384454 2.787973 0.000000 29 C 2.788311 1.385373 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716750 3.717670 2.451707 2.452242 1.428722 32 H 6.805452 6.136427 8.072412 7.514959 8.387776 33 H 5.721140 4.944227 6.821104 6.181796 7.024336 34 H 7.062261 6.492072 8.281288 7.799376 8.611950 35 H 6.220042 4.672088 7.159059 5.857731 7.008475 36 H 7.680658 6.352812 8.737938 7.591612 8.703926 37 H 6.509319 5.543284 7.605431 6.793166 7.733983 38 H 6.934318 5.261422 7.787769 6.336998 7.532061 39 H 8.798638 7.011789 9.683940 8.086955 9.371949 40 H 11.143497 10.233293 12.379585 11.563780 12.577501 41 H 11.211141 9.483312 12.144318 10.562409 11.853844 42 H 9.180958 8.514010 10.297802 9.706078 10.541649 43 H 2.920384 4.319171 4.255577 5.319338 5.297540 44 H 9.627773 8.153002 10.338844 8.975420 10.043411 45 H 1.085031 3.403479 2.130729 3.873243 3.388033 46 H 3.391993 1.084236 3.872120 2.148120 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158093 48 H 3.873164 2.148191 3.408417 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787851 0.000000 33 H 8.341342 3.261743 0.000000 34 H 9.973387 2.603376 1.780094 0.000000 35 H 8.249914 3.058834 4.249794 4.735873 0.000000 36 H 9.982299 2.499366 4.712259 4.526214 1.776515 37 H 9.042490 2.476770 4.853560 4.871831 1.774490 38 H 8.699079 4.031753 2.587879 3.459652 3.476232 39 H 10.520374 4.305861 4.524069 4.585745 3.527387 40 H 13.934706 4.492637 6.144181 4.649093 6.449374 41 H 12.998068 5.792902 6.597534 6.122849 5.550073 42 H 11.814084 4.889317 3.590348 2.545345 6.820984 43 H 6.631975 5.145994 4.654048 5.368060 5.917951 44 H 11.022312 6.955344 4.763075 5.185874 7.106257 45 H 4.580463 6.837745 5.915689 7.074709 6.688155 46 H 4.597401 5.567250 4.465518 5.991558 3.809918 47 H 2.673269 8.950977 7.705400 9.117832 8.180199 48 H 2.674341 8.044099 6.679017 8.328911 6.072659 36 37 38 39 40 36 H 0.000000 37 H 1.772960 0.000000 38 H 3.977422 4.811926 0.000000 39 H 3.143796 4.689567 2.417420 0.000000 40 H 4.950458 6.148078 6.050198 4.949954 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392279 7.163622 4.507817 5.346321 4.632104 43 H 6.816169 5.599045 6.648975 8.330256 9.345331 44 H 7.241571 8.324758 3.667313 4.655987 7.096516 45 H 7.994203 6.725737 7.455404 9.302783 11.180641 46 H 5.517955 4.926133 4.358849 5.995204 9.476985 47 H 9.725454 8.521586 8.815294 10.740895 13.282385 48 H 7.835147 7.203277 6.429959 8.063326 11.906447 41 42 43 44 45 41 H 0.000000 42 H 6.217325 0.000000 43 H 10.471575 7.594980 0.000000 44 H 5.780931 4.164694 9.283704 0.000000 45 H 11.649243 9.216780 2.258559 10.095825 0.000000 46 H 8.464609 7.965549 4.788847 7.408699 4.295500 47 H 13.195286 11.108154 4.705748 11.263783 2.454263 48 H 10.506716 10.117360 6.341167 8.951004 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758246 0.0626000 0.0597058 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08674 -24.81736 -24.80608 -19.22991 -14.50744 Alpha occ. eigenvalues -- -14.44271 -14.41222 -14.40591 -14.40416 -10.34117 Alpha occ. eigenvalues -- -10.33703 -10.32630 -10.31713 -10.31355 -10.29528 Alpha occ. eigenvalues -- -10.29481 -10.29017 -10.28833 -10.28555 -10.28168 Alpha occ. eigenvalues -- -10.27476 -10.26938 -10.26708 -10.26579 -10.26302 Alpha occ. eigenvalues -- -10.26001 -10.25933 -10.25797 -10.25487 -10.25236 Alpha occ. eigenvalues -- -10.22820 -8.05535 -5.99227 -5.98868 -5.98609 Alpha occ. eigenvalues -- -1.27430 -1.26681 -1.13238 -1.06979 -1.01055 Alpha occ. eigenvalues -- -0.94830 -0.93989 -0.90868 -0.90730 -0.88517 Alpha occ. eigenvalues -- -0.85464 -0.83756 -0.82608 -0.79910 -0.79197 Alpha occ. eigenvalues -- -0.79126 -0.77226 -0.75463 -0.69757 -0.68128 Alpha occ. eigenvalues -- -0.66360 -0.66249 -0.66080 -0.64875 -0.62975 Alpha occ. eigenvalues -- -0.62288 -0.61073 -0.58863 -0.58014 -0.56845 Alpha occ. eigenvalues -- -0.56304 -0.55810 -0.54113 -0.53743 -0.51852 Alpha occ. eigenvalues -- -0.51501 -0.50568 -0.49787 -0.49372 -0.48764 Alpha occ. eigenvalues -- -0.48389 -0.47621 -0.46809 -0.46514 -0.45933 Alpha occ. eigenvalues -- -0.45567 -0.45239 -0.44978 -0.44718 -0.44200 Alpha occ. eigenvalues -- -0.43121 -0.42036 -0.41834 -0.40835 -0.40549 Alpha occ. eigenvalues -- -0.39310 -0.39016 -0.38701 -0.38094 -0.37936 Alpha occ. eigenvalues -- -0.37694 -0.37566 -0.37308 -0.36750 -0.36161 Alpha occ. eigenvalues -- -0.34840 -0.34104 -0.31949 -0.31337 -0.30849 Alpha occ. eigenvalues -- -0.30532 -0.29755 -0.29093 -0.28688 -0.28443 Alpha occ. eigenvalues -- -0.27744 -0.26269 -0.24173 Alpha virt. eigenvalues -- -0.06332 -0.02910 -0.01449 -0.01208 -0.00389 Alpha virt. eigenvalues -- 0.00080 0.01526 0.03841 0.04033 0.04729 Alpha virt. eigenvalues -- 0.08473 0.08999 0.10314 0.11061 0.11281 Alpha virt. eigenvalues -- 0.12611 0.13079 0.13297 0.14153 0.14938 Alpha virt. eigenvalues -- 0.15112 0.15452 0.15822 0.16016 0.17107 Alpha virt. eigenvalues -- 0.17507 0.17835 0.18001 0.18770 0.18816 Alpha virt. eigenvalues -- 0.19300 0.20262 0.20521 0.21247 0.21682 Alpha virt. eigenvalues -- 0.22112 0.22471 0.23134 0.24030 0.24739 Alpha virt. eigenvalues -- 0.25430 0.25808 0.26445 0.27272 0.27954 Alpha virt. eigenvalues -- 0.29380 0.30449 0.30610 0.31281 0.32630 Alpha virt. eigenvalues -- 0.33531 0.33889 0.34847 0.35826 0.37169 Alpha virt. eigenvalues -- 0.38022 0.38673 0.39328 0.40648 0.41169 Alpha virt. eigenvalues -- 0.43951 0.44259 0.45351 0.45723 0.48730 Alpha virt. eigenvalues -- 0.49328 0.50569 0.50997 0.51499 0.52377 Alpha virt. eigenvalues -- 0.52577 0.53159 0.53321 0.54008 0.54693 Alpha virt. eigenvalues -- 0.54809 0.55118 0.55409 0.55624 0.56916 Alpha virt. eigenvalues -- 0.57604 0.58063 0.58132 0.58926 0.59063 Alpha virt. eigenvalues -- 0.59443 0.59776 0.59988 0.60479 0.60984 Alpha virt. eigenvalues -- 0.61457 0.61776 0.62562 0.62829 0.63518 Alpha virt. eigenvalues -- 0.64397 0.65425 0.65770 0.66325 0.66476 Alpha virt. eigenvalues -- 0.66743 0.66821 0.67196 0.67272 0.68419 Alpha virt. eigenvalues -- 0.69281 0.70694 0.71904 0.72037 0.73276 Alpha virt. eigenvalues -- 0.73678 0.74416 0.75231 0.75448 0.76458 Alpha virt. eigenvalues -- 0.77521 0.78074 0.78909 0.79145 0.79657 Alpha virt. eigenvalues -- 0.79852 0.80536 0.80669 0.81350 0.81646 Alpha virt. eigenvalues -- 0.82608 0.82922 0.83336 0.83651 0.84339 Alpha virt. eigenvalues -- 0.84647 0.85059 0.85518 0.86440 0.86929 Alpha virt. eigenvalues -- 0.87712 0.88000 0.88554 0.88838 0.89281 Alpha virt. eigenvalues -- 0.89684 0.90418 0.90937 0.91316 0.92162 Alpha virt. eigenvalues -- 0.93209 0.94190 0.94730 0.95730 0.96099 Alpha virt. eigenvalues -- 0.96252 0.96750 0.98262 0.98782 0.99476 Alpha virt. eigenvalues -- 1.00139 1.00531 1.01122 1.02502 1.03374 Alpha virt. eigenvalues -- 1.04516 1.05675 1.06069 1.07972 1.09930 Alpha virt. eigenvalues -- 1.11117 1.12607 1.13503 1.14279 1.14734 Alpha virt. eigenvalues -- 1.15789 1.16432 1.17343 1.17807 1.18554 Alpha virt. eigenvalues -- 1.19297 1.19875 1.21821 1.22623 1.22795 Alpha virt. eigenvalues -- 1.23543 1.23921 1.25904 1.26412 1.28457 Alpha virt. eigenvalues -- 1.28859 1.29266 1.30705 1.31383 1.32013 Alpha virt. eigenvalues -- 1.33313 1.33849 1.34767 1.35615 1.36536 Alpha virt. eigenvalues -- 1.37160 1.37639 1.37867 1.38268 1.38426 Alpha virt. eigenvalues -- 1.38878 1.39603 1.40020 1.40704 1.42077 Alpha virt. eigenvalues -- 1.43518 1.43741 1.44184 1.45174 1.45963 Alpha virt. eigenvalues -- 1.47298 1.48109 1.49164 1.50070 1.50602 Alpha virt. eigenvalues -- 1.52156 1.52495 1.52883 1.54007 1.55181 Alpha virt. eigenvalues -- 1.57606 1.59059 1.60654 1.63199 1.63861 Alpha virt. eigenvalues -- 1.65308 1.66394 1.68568 1.69477 1.71149 Alpha virt. eigenvalues -- 1.72558 1.74135 1.75632 1.75781 1.76185 Alpha virt. eigenvalues -- 1.77037 1.77565 1.78017 1.78819 1.80490 Alpha virt. eigenvalues -- 1.80902 1.81104 1.81680 1.82155 1.82428 Alpha virt. eigenvalues -- 1.82659 1.83731 1.85492 1.86278 1.86866 Alpha virt. eigenvalues -- 1.87813 1.89077 1.90047 1.90682 1.91754 Alpha virt. eigenvalues -- 1.92177 1.92702 1.93267 1.93889 1.94054 Alpha virt. eigenvalues -- 1.94299 1.94808 1.95869 1.96531 1.97308 Alpha virt. eigenvalues -- 1.97408 1.98539 1.98753 1.98972 2.00845 Alpha virt. eigenvalues -- 2.01330 2.01634 2.03626 2.04515 2.05924 Alpha virt. eigenvalues -- 2.05984 2.06907 2.06988 2.07376 2.09099 Alpha virt. eigenvalues -- 2.09189 2.10560 2.11411 2.12096 2.13034 Alpha virt. eigenvalues -- 2.13258 2.13669 2.15189 2.16022 2.17104 Alpha virt. eigenvalues -- 2.18363 2.19198 2.20872 2.22223 2.23022 Alpha virt. eigenvalues -- 2.23686 2.24856 2.25384 2.26587 2.26816 Alpha virt. eigenvalues -- 2.27637 2.28161 2.28688 2.29285 2.30361 Alpha virt. eigenvalues -- 2.30732 2.31739 2.31846 2.32896 2.34049 Alpha virt. eigenvalues -- 2.35556 2.35989 2.36752 2.37873 2.38833 Alpha virt. eigenvalues -- 2.39562 2.40703 2.40834 2.41734 2.42136 Alpha virt. eigenvalues -- 2.42978 2.44709 2.46132 2.46584 2.47707 Alpha virt. eigenvalues -- 2.48705 2.49829 2.49997 2.50878 2.51120 Alpha virt. eigenvalues -- 2.51791 2.53528 2.54673 2.55176 2.56562 Alpha virt. eigenvalues -- 2.57864 2.58031 2.58695 2.59309 2.59595 Alpha virt. eigenvalues -- 2.59935 2.60208 2.61165 2.62050 2.62251 Alpha virt. eigenvalues -- 2.62529 2.64970 2.65656 2.66695 2.67149 Alpha virt. eigenvalues -- 2.68453 2.69403 2.69917 2.69982 2.71034 Alpha virt. eigenvalues -- 2.72850 2.73979 2.76134 2.76924 2.77195 Alpha virt. eigenvalues -- 2.78285 2.79498 2.80505 2.81442 2.83582 Alpha virt. eigenvalues -- 2.84333 2.84747 2.85449 2.87978 2.89905 Alpha virt. eigenvalues -- 2.90929 2.92478 2.92651 2.95122 2.95525 Alpha virt. eigenvalues -- 2.97738 2.99320 3.02677 3.05589 3.06442 Alpha virt. eigenvalues -- 3.06923 3.08286 3.10149 3.11839 3.14207 Alpha virt. eigenvalues -- 3.15242 3.19579 3.20224 3.20935 3.21250 Alpha virt. eigenvalues -- 3.25444 3.27160 3.28275 3.32170 3.33292 Alpha virt. eigenvalues -- 3.37283 3.37947 3.40540 3.41920 3.47173 Alpha virt. eigenvalues -- 3.48388 3.49222 3.49629 3.51564 3.53707 Alpha virt. eigenvalues -- 3.55924 3.57871 3.58765 3.79910 3.81347 Alpha virt. eigenvalues -- 3.85650 3.98563 4.04686 4.08010 4.09462 Alpha virt. eigenvalues -- 4.10496 4.12030 4.16111 4.16719 4.17586 Alpha virt. eigenvalues -- 4.19517 4.20977 4.24529 4.30597 4.34083 Alpha virt. eigenvalues -- 4.38147 4.39044 4.43407 4.44678 4.45157 Alpha virt. eigenvalues -- 4.46001 4.50337 4.54792 4.61363 4.66050 Alpha virt. eigenvalues -- 4.66200 4.77969 4.88813 4.93128 5.33756 Alpha virt. eigenvalues -- 5.73312 Condensed to atoms (all 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0.000000 -0.000000 2 F -0.000000 0.000002 -0.000020 -0.000428 0.000001 0.000316 3 F 0.000000 0.000000 -0.000022 -0.001593 -0.000955 0.000000 4 O 0.000193 0.287398 0.020498 0.000000 0.000004 0.000001 5 N 0.000001 -0.008803 0.000054 0.000000 -0.000001 -0.041847 6 N -0.000320 0.000029 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.057085 0.000070 0.000000 -0.000001 0.002779 8 N 0.000000 0.000332 -0.000001 0.000000 0.000000 -0.029082 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004787 -0.029193 -0.012828 -0.000079 -0.000091 -0.000028 11 C -0.031755 0.006242 -0.000017 0.000002 0.000001 0.000008 12 C -0.000065 -0.008669 0.000539 0.000001 0.000001 0.001626 13 C 0.000018 -0.000174 -0.037083 0.005055 0.003560 0.000053 14 C 0.386177 -0.000026 0.000361 0.000000 -0.000001 -0.000000 15 C -0.002587 -0.000004 -0.000024 -0.000000 -0.000000 0.000000 16 C 0.000044 0.000026 0.004874 -0.029430 0.000268 0.000129 17 C 0.000006 0.000480 0.370930 -0.000181 -0.030257 0.000000 18 C -0.000068 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000154 0.363966 0.005371 -0.000010 20 C 0.000002 -0.000051 -0.027767 0.005239 0.374443 0.000002 21 C 0.000000 0.001245 -0.000000 0.000001 -0.000000 0.394202 22 C -0.000064 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.002843 -0.028765 -0.034687 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000362 0.000016 -0.000000 0.000000 0.005653 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.004323 -0.000183 -0.000020 0.000004 0.000000 -0.000003 33 H -0.000000 0.000431 -0.000020 -0.000000 -0.000000 -0.000053 34 H -0.000007 0.000103 -0.000040 -0.000000 0.000000 0.001650 35 H -0.026765 -0.000145 0.000042 0.000000 -0.000000 -0.000000 36 H -0.026705 -0.000051 0.000010 -0.000001 -0.000003 -0.000000 37 H 0.554660 0.000004 0.000007 0.000000 0.000000 0.000000 38 H 0.000004 0.343132 -0.000183 -0.000000 0.000001 -0.000019 39 H 0.000007 -0.000183 0.518264 0.000010 -0.004258 0.000000 40 H 0.000000 -0.000000 0.000010 0.508140 -0.000108 0.000003 41 H 0.000000 0.000001 -0.004258 -0.000108 0.520949 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000003 -0.000000 0.469712 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000034 -0.000002 -0.000000 -0.000000 -0.000097 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000004 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029207 0.000000 -0.000032 0.000123 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000006 0.000000 0.000294 -0.000000 -0.000000 5 N 0.000000 0.004981 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003897 -0.000000 0.000014 0.017034 0.000001 -0.000003 7 N 0.000000 -0.047654 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040124 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000530 0.000512 10 C 0.000001 0.000002 -0.000000 0.000002 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000062 0.000000 0.000000 12 C 0.000000 -0.000126 0.000000 -0.000000 -0.000000 0.000000 13 C -0.000000 0.000004 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000006 -0.000000 -0.000000 15 C 0.002496 -0.000000 0.000000 -0.000429 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000009 -0.000000 0.000000 0.000000 0.000000 18 C -0.005113 0.000000 -0.010402 -0.010693 -0.000164 -0.000157 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 0.005989 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363729 -0.000000 0.004430 0.000670 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005739 0.000000 -0.034348 -0.039771 0.002666 0.002865 25 C 0.000000 0.405377 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002383 -0.000000 0.374339 0.004450 -0.027897 0.000466 27 C -0.000185 0.000000 0.004540 0.376738 0.000524 -0.027924 28 C 0.000077 0.000000 -0.032451 0.000422 0.380255 0.003843 29 C 0.000002 -0.000000 0.000484 -0.033606 0.003770 0.381054 30 C 0.000001 -0.000000 0.003463 0.003576 -0.038977 -0.040071 31 C 0.000000 0.000000 -0.000199 -0.000178 -0.005120 -0.005307 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 0.000174 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 0.465638 -0.000000 0.002395 -0.000009 -0.000001 0.000000 44 H -0.000000 0.497029 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002395 -0.000000 0.536658 -0.000131 -0.004237 0.000015 46 H -0.000009 -0.000000 -0.000131 0.514849 0.000014 -0.004139 47 H -0.000001 0.000000 -0.004237 0.000014 0.517017 -0.000131 48 H 0.000000 0.000000 0.000015 -0.004139 -0.000131 0.517284 Mulliken charges: 1 1 S 0.307896 2 F -0.300685 3 F -0.295952 4 O -0.578767 5 N -0.290689 6 N -0.460811 7 N -0.325626 8 N -0.508078 9 N -0.522343 10 C 0.215022 11 C -0.152833 12 C -0.112930 13 C -0.016916 14 C -0.382895 15 C 0.031649 16 C 0.341256 17 C -0.150108 18 C 0.256739 19 C -0.242120 20 C -0.191843 21 C 0.278147 22 C -0.395523 23 C 0.363286 24 C 0.047373 25 C 0.210605 26 C -0.155605 27 C -0.145405 28 C -0.116945 29 C -0.110521 30 C 0.032951 31 C 0.274903 32 H 0.162235 33 H 0.198484 34 H 0.180778 35 H 0.166642 36 H 0.145200 37 H 0.145653 38 H 0.351369 39 H 0.163613 40 H 0.178164 41 H 0.165763 42 H 0.195006 43 H 0.199679 44 H 0.174639 45 H 0.155463 46 H 0.170645 47 H 0.171745 48 H 0.171691 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.307896 2 F -0.300685 3 F -0.295952 4 O -0.227399 5 N -0.290689 6 N -0.460811 7 N -0.325626 8 N -0.508078 9 N -0.522343 10 C 0.215022 11 C 0.009401 12 C 0.266332 13 C -0.016916 14 C 0.074600 15 C 0.031649 16 C 0.341256 17 C 0.013505 18 C 0.256739 19 C -0.063956 20 C -0.026080 21 C 0.473153 22 C -0.195844 23 C 0.363286 24 C 0.047373 25 C 0.385244 26 C -0.000142 27 C 0.025240 28 C 0.054800 29 C 0.061170 30 C 0.032951 31 C 0.274903 Electronic spatial extent (au): = 17379.4197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1593 Y= -3.1146 Z= 5.0410 Tot= 7.8569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.1090 YY= -190.0786 ZZ= -165.8307 XY= -4.6373 XZ= 25.0233 YZ= -6.0345 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7695 YY= 11.2608 ZZ= 35.5087 XY= -4.6373 XZ= 25.0233 YZ= -6.0345 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -599.0284 YYY= 11.9234 ZZZ= -38.5187 XYY= 10.8833 XXY= -136.0805 XXZ= 218.3251 XZZ= -27.9345 YZZ= 15.6233 YYZ= -36.9947 XYZ= 23.5527 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25257.8450 YYYY= -2969.3634 ZZZZ= -1937.4738 XXXY= -647.2771 XXXZ= 1621.8621 YYYX= 365.3557 YYYZ= 35.5902 ZZZX= 40.9063 ZZZY= 142.3211 XXYY= -3873.1421 XXZZ= -3363.9025 YYZZ= -810.9101 XXYZ= 80.4478 YYXZ= 57.2794 ZZXY= -41.9312 N-N= 3.095731704884D+03 E-N=-1.039114272516D+04 KE= 1.781215326847D+03 WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Jun 25 21:21:57 2023. Job cpu time: 1 days 16 hours 1 minutes 34.9 seconds. Elapsed time: 0 days 10 hours 1 minutes 8.8 seconds. File lengths (MBytes): RWF= 399 Int= 0 D2E= 0 Chk= 29 Scr= 1